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<title>pw.x: input description</title>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
pw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm29">&CONTROL</a></p>
<blockquote>
<a href="#idm30">calculation</a> | <a href="#idm42">title</a> | <a href="#idm45">verbosity</a> | <a href="#idm58">restart_mode</a> | <a href="#idm69">wf_collect</a> | <a href="#idm72">nstep</a> | <a href="#idm76">iprint</a> | <a href="#idm80">tstress</a> | <a href="#idm84">tprnfor</a> | <a href="#idm87">dt</a> | <a href="#idm90">outdir</a> | <a href="#idm94">wfcdir</a> | <a href="#idm101">prefix</a> | <a href="#idm104">lkpoint_dir</a> | <a href="#idm108">max_seconds</a> | <a href="#idm113">etot_conv_thr</a> | <a href="#idm119">forc_conv_thr</a> | <a href="#idm124">disk_io</a> | <a href="#idm138">pseudo_dir</a> | <a href="#idm141">tefield</a> | <a href="#idm148">dipfield</a> | <a href="#idm156">lelfield</a> | <a href="#idm160">nberrycyc</a> | <a href="#idm164">lorbm</a> | <a href="#idm171">lberry</a> | <a href="#idm174">gdir</a> | <a href="#idm177">nppstr</a> | <a href="#idm180">lfcpopt</a> | <a href="#idm188">gate</a>
</blockquote>
<p><a href="#idm199">&SYSTEM</a></p>
<blockquote>
<a href="#idm200">ibrav</a> | <a href="#idm218">celldm</a> | <a href="#idm234">A</a> | <a href="#idm235">B</a> | <a href="#idm236">C</a> | <a href="#idm237">cosAB</a> | <a href="#idm238">cosAC</a> | <a href="#idm239">cosBC</a> | <a href="#idm247">nat</a> | <a href="#idm250">ntyp</a> | <a href="#idm253">nbnd</a> | <a href="#idm259">tot_charge</a> | <a href="#idm262">starting_charge</a> | <a href="#idm266">tot_magnetization</a> | <a href="#idm269">starting_magnetization</a> | <a href="#idm280">ecutwfc</a> | <a href="#idm283">ecutrho</a> | <a href="#idm289">ecutfock</a> | <a href="#idm295">nr1</a> | <a href="#idm296">nr2</a> | <a href="#idm297">nr3</a> | <a href="#idm301">nr1s</a> | <a href="#idm302">nr2s</a> | <a href="#idm303">nr3s</a> | <a href="#idm309">nosym</a> | <a href="#idm313">nosym_evc</a> | <a href="#idm318">noinv</a> | <a href="#idm321">no_t_rev</a> | <a href="#idm324">force_symmorphic</a> | <a href="#idm327">use_all_frac</a> | <a href="#idm330">occupations</a> | <a href="#idm347">one_atom_occupations</a> | <a href="#idm354">starting_spin_angle</a> | <a href="#idm361">degauss</a> | <a href="#idm364">smearing</a> | <a href="#idm374">nspin</a> | <a href="#idm379">noncolin</a> | <a href="#idm382">ecfixed</a> | <a href="#idm385">qcutz</a> | <a href="#idm388">q2sigma</a> | <a href="#idm392">input_dft</a> | <a href="#idm395">ace</a> | <a href="#idm399">exx_fraction</a> | <a href="#idm405">screening_parameter</a> | <a href="#idm410">exxdiv_treatment</a> | <a href="#idm419">x_gamma_extrapolation</a> | <a href="#idm422">ecutvcut</a> | <a href="#idm427">nqx1</a> | <a href="#idm428">nqx2</a> | <a href="#idm429">nqx3</a> | <a href="#idm431">localization_thr</a> | <a href="#idm434">lda_plus_u</a> | <a href="#idm452">lda_plus_u_kind</a> | <a href="#idm465">Hubbard_U</a> | <a href="#idm468">Hubbard_J0</a> | <a href="#idm472">Hubbard_V</a> | <a href="#idm484">Hubbard_alpha</a> | <a href="#idm489">Hubbard_beta</a> | <a href="#idm495">Hubbard_J</a> | <a href="#idm499">starting_ns_eigenvalue</a> | <a href="#idm502">U_projection_type</a> | <a href="#idm514">Hubbard_parameters</a> | <a href="#idm525">ensemble_energies</a> | <a href="#idm530">edir</a> | <a href="#idm534">emaxpos</a> | <a href="#idm539">eopreg</a> | <a href="#idm543">eamp</a> | <a href="#idm554">angle1</a> | <a href="#idm556">angle2</a> | <a href="#idm558">lforcet</a> | <a href="#idm563">constrained_magnetization</a> | <a href="#idm575">fixed_magnetization</a> | <a href="#idm580">lambda</a> | <a href="#idm584">report</a> | <a href="#idm590">lspinorb</a> | <a href="#idm592">assume_isolated</a> | <a href="#idm612">esm_bc</a> | <a href="#idm623">esm_w</a> | <a href="#idm628">esm_efield</a> | <a href="#idm634">esm_nfit</a> | <a href="#idm639">fcp_mu</a> | <a href="#idm644">vdw_corr</a> | <a href="#idm671">london</a> | <a href="#idm675">london_s6</a> | <a href="#idm678">london_c6</a> | <a href="#idm682">london_rvdw</a> | <a href="#idm686">london_rcut</a> | <a href="#idm689">dftd3_version</a> | <a href="#idm699">dftd3_threebody</a> | <a href="#idm702">ts_vdw_econv_thr</a> | <a href="#idm705">ts_vdw_isolated</a> | <a href="#idm708">xdm</a> | <a href="#idm712">xdm_a1</a> | <a href="#idm717">xdm_a2</a> | <a href="#idm722">space_group</a> | <a href="#idm728">uniqueb</a> | <a href="#idm732">origin_choice</a> | <a href="#idm737">rhombohedral</a> | <a href="#idm744">zgate</a> | <a href="#idm752">relaxz</a> | <a href="#idm758">block</a> | <a href="#idm766">block_1</a> | <a href="#idm773">block_2</a> | <a href="#idm780">block_height</a>
</blockquote>
<p><a href="#idm785">&ELECTRONS</a></p>
<blockquote>
<a href="#idm786">electron_maxstep</a> | <a href="#idm789">scf_must_converge</a> | <a href="#idm792">conv_thr</a> | <a href="#idm796">adaptive_thr</a> | <a href="#idm800">conv_thr_init</a> | <a href="#idm804">conv_thr_multi</a> | <a href="#idm810">mixing_mode</a> | <a href="#idm817">mixing_beta</a> | <a href="#idm820">mixing_ndim</a> | <a href="#idm823">mixing_fixed_ns</a> | <a href="#idm826">diagonalization</a> | <a href="#idm834">diago_thr_init</a> | <a href="#idm837">diago_cg_maxiter</a> | <a href="#idm839">diago_david_ndim</a> | <a href="#idm843">diago_full_acc</a> | <a href="#idm846">efield</a> | <a href="#idm851">efield_cart</a> | <a href="#idm856">efield_phase</a> | <a href="#idm864">startingpot</a> | <a href="#idm871">startingwfc</a> | <a href="#idm882">tqr</a> | <a href="#idm885">real_space</a>
</blockquote>
<p><a href="#idm888">&IONS</a></p>
<blockquote>
<a href="#idm893">ion_positions</a> | <a href="#idm899">ion_velocities</a> | <a href="#idm907">ion_dynamics</a> | <a href="#idm936">pot_extrapolation</a> | <a href="#idm945">wfc_extrapolation</a> | <a href="#idm955">remove_rigid_rot</a> | <a href="#idm960">ion_temperature</a> | <a href="#idm992">tempw</a> | <a href="#idm995">tolp</a> | <a href="#idm998">delta_t</a> | <a href="#idm1006">nraise</a> | <a href="#idm1024">refold_pos</a> | <a href="#idm1029">upscale</a> | <a href="#idm1037">bfgs_ndim</a> | <a href="#idm1041">trust_radius_max</a> | <a href="#idm1044">trust_radius_min</a> | <a href="#idm1049">trust_radius_ini</a> | <a href="#idm1052">w_1</a> | <a href="#idm1055">w_2</a>
</blockquote>
<p><a href="#idm1058">&CELL</a></p>
<blockquote>
<a href="#idm1061">cell_dynamics</a> | <a href="#idm1080">press</a> | <a href="#idm1083">wmass</a> | <a href="#idm1086">cell_factor</a> | <a href="#idm1089">press_conv_thr</a> | <a href="#idm1092">cell_dofree</a>
</blockquote>
<p><a href="#idm1113">ATOMIC_SPECIES</a></p>
<blockquote>
<a href="#idm1117">X</a> | <a href="#idm1119">Mass_X</a> | <a href="#idm1121">PseudoPot_X</a>
</blockquote>
<p><a href="#idm1123">ATOMIC_POSITIONS</a></p>
<blockquote>
<a href="#idm1143">X</a> | <a href="#idm1148">x</a> | <a href="#idm1149">y</a> | <a href="#idm1150">z</a> | <a href="#idm1155">if_pos(1)</a> | <a href="#idm1156">if_pos(2)</a> | <a href="#idm1157">if_pos(3)</a>
</blockquote>
<p><a href="#idm1158">K_POINTS</a></p>
<blockquote>
<a href="#idm1177">nks</a> | <a href="#idm1182">xk_x</a> | <a href="#idm1183">xk_y</a> | <a href="#idm1184">xk_z</a> | <a href="#idm1185">wk</a> | <a href="#idm1191">nk1</a> | <a href="#idm1192">nk2</a> | <a href="#idm1193">nk3</a> | <a href="#idm1196">sk1</a> | <a href="#idm1197">sk2</a> | <a href="#idm1198">sk3</a>
</blockquote>
<p><a href="#idm1202">ADDITIONAL_K_POINTS</a></p>
<p><a href="#idm1206">CELL_PARAMETERS</a></p>
<blockquote>
<a href="#idm1222">v1</a> | <a href="#idm1223">v2</a> | <a href="#idm1224">v3</a>
</blockquote>
<p><a href="#idm1225">CONSTRAINTS</a></p>
<blockquote>
<a href="#idm1231">nconstr</a> | <a href="#idm1234">constr_tol</a> | <a href="#idm1238">constr_type</a> | <a href="#idm1249">constr(1)</a> | <a href="#idm1250">constr(2)</a> | <a href="#idm1252">constr(3)</a> | <a href="#idm1253">constr(4)</a> | <a href="#idm1274">constr_target</a>
</blockquote>
<p><a href="#idm1276">OCCUPATIONS</a></p>
<blockquote>
<a href="#idm1282">f_inp1</a> | <a href="#idm1285">f_inp2</a>
</blockquote>
<p><a href="#idm1287">ATOMIC_VELOCITIES</a></p>
<blockquote>
<a href="#idm1294">V</a> | <a href="#idm1298">vx</a> | <a href="#idm1299">vy</a> | <a href="#idm1300">vz</a>
</blockquote>
<p><a href="#idm1301">ATOMIC_FORCES</a></p>
<blockquote>
<a href="#idm1307">X</a> | <a href="#idm1312">fx</a> | <a href="#idm1313">fy</a> | <a href="#idm1314">fz</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
by e); potentials are in energy units (i.e. they are multiplied by e).
<b>BEWARE:</b> TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
Namelists must appear in the order given below.
Comment lines in <i>namelists</i> can be introduced by a "!", exactly as in
fortran code. Comments lines in <i>cards</i> can be introduced by
either a "!" or a "#" character in the first position of a line.
Do not start any line in <i>cards</i> with a "/" character.
Leave a space between card names and card options, e.g.
ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr)
Do not start any line in <i>cards</i> with a "/" character.
<b>Structure of the input data:</b>
===============================================================================
<b>&CONTROL</b>
...
<b>/</b>
<b>&SYSTEM</b>
...
<b>/</b>
<b>&ELECTRONS</b>
...
<b>/</b>
[ <b>&IONS</b>
...
<b>/</b> ]
[ <b>&CELL</b>
...
<b>/</b> ]
<b>ATOMIC_SPECIES</b>
X Mass_X PseudoPot_X
Y Mass_Y PseudoPot_Y
Z Mass_Z PseudoPot_Z
<b>ATOMIC_POSITIONS</b> { alat | bohr | crystal | angstrom | crystal_sg }
X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
Y 0.5 0.0 0.0
Z O.0 0.2 0.2
<b>K_POINTS</b> { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
if (gamma)
nothing to read
if (automatic)
nk1, nk2, nk3, k1, k2, k3
if (not automatic)
nks
xk_x, xk_y, xk_z, wk
if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
[ <b>CELL_PARAMETERS</b> { alat | bohr | angstrom }
v1(1) v1(2) v1(3)
v2(1) v2(2) v2(3)
v3(1) v3(2) v3(3) ]
[ <b>OCCUPATIONS</b>
f_inp1(1) f_inp1(2) f_inp1(3) ... f_inp1(10)
f_inp1(11) f_inp1(12) ... f_inp1(nbnd)
[ f_inp2(1) f_inp2(2) f_inp2(3) ... f_inp2(10)
f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ]
[ <b>CONSTRAINTS</b>
nconstr { constr_tol }
constr_type(.) constr(1,.) constr(2,.) [ constr(3,.) constr(4,.) ] { constr_target(.) } ]
[ <b>ATOMIC_FORCES</b>
label_1 Fx(1) Fy(1) Fz(1)
.....
label_n Fx(n) Fy(n) Fz(n) ]
[ <b>ADDITIONAL_K_POINTS</b>
see: K_POINTS ]
</pre></blockquote>
</blockquote>
<a name="idm29"></a><a name="CONTROL"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>CONTROL</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm30"></a><a name="calculation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">calculation</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'scf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
A string describing the task to be performed. Options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'scf'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'nscf'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bands'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'relax'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'md'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'vc-relax'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'vc-md'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
(vc = variable-cell).
</pre>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm42"></a><a name="title"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">title</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
reprinted on output.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm45"></a><a name="verbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">verbosity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'low'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Currently two verbosity levels are implemented:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'high'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'low'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>'debug'</b> and <b>'medium'</b> have the same effect as <b>'high';</b>
<b>'default'</b> and <b>'minimal'</b> as <b>'low'</b>
</pre>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm58"></a><a name="restart_mode"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart_mode</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'from_scratch'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'from_scratch'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
From scratch. This is the normal way to perform a PWscf calculation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'restart'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
From previous interrupted run. Use this switch only if you want to
continue, using the same number of processors and parallelization,
an interrupted calculation. Do not use to start a new one, or to
perform a non-scf calculations. Works only if the calculation was
cleanly stopped using variable <a href="#max_seconds">max_seconds</a>, or by user request
with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
"outdir"; see variables <a href="#prefix">prefix</a>, <a href="#outdir">outdir</a>). The default for
<a href="#startingwfc">startingwfc</a> and <a href="#startingpot">startingpot</a> is set to 'file'.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm69"></a><a name="wf_collect"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wf_collect</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
This flag controls the way wavefunctions are stored to disk :
.TRUE. collect wavefunctions from all processors, store them
into the output data directory "outdir"/"prefix".save
The resulting format is portable to a different number
of processors, or different kind of parallelization
.FALSE. OBSOLETE - NO LONGER IMPLEMENTED
do not collect wavefunctions, leave them in temporary
local files (one per processor). The resulting format
is readable only on the same number of processors and
with the same kind of parallelization used to write it.
Note that this flag has no effect on reading, only on writing.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm72"></a><a name="nstep"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nstep</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
1 if <a href="#calculation">calculation</a> == 'scf', 'nscf', 'bands';
50 for the other cases
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of molecular-dynamics or structural optimization steps
performed in this run. If set to 0, the code performs a quick
"dry run", stopping just after initialization. This is useful
to check for input correctness and to have the summary printed.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm76"></a><a name="iprint"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">iprint</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> write only at convergence
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
band energies are written every <i>iprint</i> iterations
</pre></blockquote></td></tr>
</table>
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<a name="idm80"></a><a name="tstress"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tstress</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
calculate stress. It is set to .TRUE. automatically if
<a href="#calculation">calculation</a> == 'vc-md' or 'vc-relax'
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm84"></a><a name="tprnfor"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tprnfor</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
calculate forces. It is set to .TRUE. automatically if
<a href="#calculation">calculation</a> == 'relax','md','vc-md'
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm87"></a><a name="dt"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dt</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 20.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
time step for molecular dynamics, in Rydberg atomic units
(1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
Hartree atomic units, half that much!!!)
</pre></blockquote></td></tr>
</table>
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<a name="idm90"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
input, temporary, output files are found in this directory,
see also <a href="#wfcdir">wfcdir</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm94"></a><a name="wfcdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfcdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> same as <a href="#outdir">outdir</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
This directory specifies where to store files generated by
each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
machines without a parallel file system: set <a href="#wfcdir">wfcdir</a> to
a local file system, while <a href="#outdir">outdir</a> should be a parallel
or network file system, visible to all processors. Beware:
in order to restart from interrupted runs, or to perform
further calculations using the produced data files, you
may need to copy files to <a href="#outdir">outdir</a>. Works only for pw.x.
</pre></blockquote></td></tr>
</table>
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<a name="idm101"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'pwscf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prepended to input/output filenames:
prefix.wfc, prefix.rho, etc.
</pre></blockquote></td></tr>
</table>
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<a name="idm104"></a><a name="lkpoint_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lkpoint_dir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .false. a subdirectory for each k_point is not opened
in the "prefix".save directory; Kohn-Sham eigenvalues are
stored instead in a single file for all k-points. Currently
doesn't work together with <a href="#wf_collect">wf_collect</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm108"></a><a name="max_seconds"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">max_seconds</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D+7, or 150 days, i.e. no time limit
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Jobs stops after <a href="#max_seconds">max_seconds</a> CPU time. Use this option
in conjunction with option <a href="#restart_mode">restart_mode</a> if you need to
split a job too long to complete into shorter jobs that
fit into your batch queues.
</pre></blockquote></td></tr>
</table>
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<a name="idm113"></a><a name="etot_conv_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">etot_conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0D-4
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Convergence threshold on total energy (a.u) for ionic
minimization: the convergence criterion is satisfied
when the total energy changes less than <a href="#etot_conv_thr">etot_conv_thr</a>
between two consecutive scf steps. Note that <a href="#etot_conv_thr">etot_conv_thr</a>
is extensive, like the total energy.
See also <a href="#forc_conv_thr">forc_conv_thr</a> - both criteria must be satisfied
</pre></blockquote></td></tr>
</table>
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<a name="idm119"></a><a name="forc_conv_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">forc_conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0D-3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Convergence threshold on forces (a.u) for ionic minimization:
the convergence criterion is satisfied when all components of
all forces are smaller than <a href="#forc_conv_thr">forc_conv_thr</a>.
See also <a href="#etot_conv_thr">etot_conv_thr</a> - both criteria must be satisfied
</pre></blockquote></td></tr>
</table>
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<a name="idm124"></a><a name="disk_io"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">disk_io</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> see below
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specifies the amount of disk I/O activity:
(only for binary files and xml data file in data directory;
other files printed at each molecular dynamics / structural
optimization step are not controlled by this option )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'high'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
save charge to disk at each SCF step,
keep wavefunctions on disk (in "distributed" format),
save mixing data as well.
Do not use this option unless you have a good reason!
It is no longer needed to specify 'high' in order to be able
to restart from an interrupted calculation (see <a href="#restart_mode">restart_mode</a>)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'medium'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
save charge to disk at each SCF step,
keep wavefunctions on disk only if more than one k-point,
per process is present, otherwise keep them in memory;
save them to disk only at the end (in "portable" format)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'low'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
save charge to disk at each SCF step,
keep wavefunctions in memory (for all k-points),
save them to disk only at the end (in "portable" format).
Reduces I/O but increases memory wrt the previous cases
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'nowf'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
save to disk only the xml data file,
never save wavefunctions and charge density
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
do not save anything to disk
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>Default</b> is <b>'low'</b> for the scf case, <b>'medium'</b> otherwise.
Note that the needed RAM increases as disk I/O decreases
</pre>
</blockquote></td></tr>
</table>
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<a name="idm138"></a><a name="pseudo_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pseudo_dir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
value of the $ESPRESSO_PSEUDO environment variable if set;
'$HOME/espresso/pseudo/' otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing pseudopotential files
</pre></blockquote></td></tr>
</table>
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<a name="idm141"></a><a name="tefield"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tefield</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. a saw-like potential simulating an electric field
is added to the bare ionic potential. See variables <a href="#edir">edir</a>,
<a href="#eamp">eamp</a>, <a href="#emaxpos">emaxpos</a>, <a href="#eopreg">eopreg</a> for the form and size of
the added potential.
</pre></blockquote></td></tr>
</table>
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<a name="idm148"></a><a name="dipfield"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dipfield</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. and <a href="#tefield">tefield</a>==.TRUE. a dipole correction is also
added to the bare ionic potential - implements the recipe
of L. Bengtsson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301">PRB 59, 12301 (1999)</a>. See variables <a href="#edir">edir</a>,
<a href="#emaxpos">emaxpos</a>, <a href="#eopreg">eopreg</a> for the form of the correction. Must
be used ONLY in a slab geometry, for surface calculations,
with the discontinuity FALLING IN THE EMPTY SPACE.
</pre></blockquote></td></tr>
</table>
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<a name="idm156"></a><a name="lelfield"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lelfield</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. a homogeneous finite electric field described
through the modern theory of the polarization is applied.
This is different from <a href="#tefield">tefield</a> == .true. !
</pre></blockquote></td></tr>
</table>
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<a name="idm160"></a><a name="nberrycyc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nberrycyc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
In the case of a finite electric field ( <a href="#lelfield">lelfield</a> == .TRUE. )
it defines the number of iterations for converging the
wavefunctions in the electric field Hamiltonian, for each
external iteration on the charge density
</pre></blockquote></td></tr>
</table>
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<a name="idm164"></a><a name="lorbm"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lorbm</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <b>.TRUE.</b> perform orbital magnetization calculation.
If finite electric field is applied (<a href="#lelfield">lelfield</a>==.true.) only Kubo terms are computed
[for details see New J. Phys. 12, 053032 (2010), <a href="http://dx.doi.org/10.1088/1367-2630/12/5/053032">doi:10.1088/1367-2630/12/5/053032</a>].
The type of calculation is <b>'nscf'</b> and should be performed on an automatically
generated uniform grid of k points.
Works ONLY with norm-conserving pseudopotentials.
</pre></blockquote></td></tr>
</table>
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<a name="idm171"></a><a name="lberry"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lberry</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. perform a Berry phase calculation.
See the header of PW/src/bp_c_phase.f90 for documentation.
</pre></blockquote></td></tr>
</table>
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<a name="idm174"></a><a name="gdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">gdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
For Berry phase calculation: direction of the k-point
strings in reciprocal space. Allowed values: 1, 2, 3
1=first, 2=second, 3=third reciprocal lattice vector
For calculations with finite electric fields
(<a href="#lelfield">lelfield</a>==.true.) "gdir" is the direction of the field.
</pre></blockquote></td></tr>
</table>
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<a name="idm177"></a><a name="nppstr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nppstr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
For Berry phase calculation: number of k-points to be
calculated along each symmetry-reduced string.
The same for calculation with finite electric fields
(<a href="#lelfield">lelfield</a>==.true.).
</pre></blockquote></td></tr>
</table>
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<a name="idm180"></a><a name="lfcpopt"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lfcpopt</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#fcp_mu">fcp_mu</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. perform a constant bias potential (constant-mu) calculation
for a static system with ESM method. See the header of PW/src/fcp.f90
for documentation.
NB:
- The total energy displayed in 'prefix.out' includes the potentiostat
contribution (-mu*N).
- <a href="#calculation">calculation</a> must be 'relax'.
- <a href="#assume_isolated">assume_isolated</a> = 'esm' and <a href="#esm_bc">esm_bc</a> = 'bc2' or 'bc3' must be set
in <a href="#SYSTEM">SYSTEM</a> namelist.
</pre></blockquote></td></tr>
</table>
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<a name="idm188"></a><a name="gate"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">gate</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
<a href="#zgate">zgate</a>, <a href="#relaxz">relaxz</a>, <a href="#block">block</a>, <a href="#block_1">block_1</a>, <a href="#block_2">block_2</a>, <a href="#block_height">block_height</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
In the case of charged cells (<a href="#tot_charge">tot_charge</a> .ne. 0) setting gate = .TRUE.
represents the counter charge (i.e. -tot_charge) not by a homogeneous
background charge but with a charged plate, which is placed at <a href="#zgate">zgate</a>
(see below). Details of the gate potential can be found in
T. Brumme, M. Calandra, F. Mauri; <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406">PRB 89, 245406 (2014)</a>.
Note, that in systems which are not symmetric with respect to the plate,
one needs to enable the dipole correction! (<a href="#dipfield">dipfield</a>=.true.).
Currently, symmetry can be used with gate=.true. but carefully check
that no symmetry is included which maps <i>z</i> to -<i>z</i> even if in principle one
could still use them for symmetric systems (i.e. no dipole correction).
For <a href="#nosym">nosym</a>=.false. verbosity is set to 'high'.
Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
</pre></blockquote></td></tr>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm199"></a><a name="SYSTEM"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>SYSTEM</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm200"></a><a name="ibrav"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ibrav</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Bravais-lattice index. Optional only if space_group is set.
If ibrav /= 0, specify EITHER [ <a href="#celldm">celldm</a>(1)-<a href="#celldm">celldm</a>(6) ]
OR [ <a href="#A">A</a>, <a href="#B">B</a>, <a href="#C">C</a>, <a href="#cosAB">cosAB</a>, <a href="#cosAC">cosAC</a>, <a href="#cosBC">cosBC</a> ]
but NOT both. The lattice parameter "alat" is set to
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
see below for the other parameters.
For ibrav=0 specify the lattice vectors in <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>,
optionally the lattice parameter alat = celldm(1) (in a.u.)
or = A (in Angstrom). If not specified, the lattice parameter is
taken from <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
IMPORTANT NOTICE 1:
with ibrav=0 lattice vectors must be given with a sufficiently large
number of digits and with the correct symmetry, or else symmetry
detection may fail and strange problems may arise in symmetrization.
IMPORTANT NOTICE 2:
do not use celldm(1) or A as a.u. to Ang conversion factor,
use the true lattice parameters or nothing,
specify units in <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a> and <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a>
ibrav structure celldm(2)-celldm(6)
or: b,c,cosbc,cosac,cosab
0 free
crystal axis provided in input: see card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
1 cubic P (sc)
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1)
2 cubic F (fcc)
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
3 cubic I (bcc)
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
-3 cubic I (bcc), more symmetric axis:
v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
4 Hexagonal and Trigonal P celldm(3)=c/a
v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
5 Trigonal R, 3fold axis c celldm(4)=cos(gamma)
The crystallographic vectors form a three-fold star around
the z-axis, the primitive cell is a simple rhombohedron:
v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz)
where c=cos(gamma) is the cosine of the angle gamma between
any pair of crystallographic vectors, tx, ty, tz are:
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
-5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma)
The crystallographic vectors form a three-fold star around
<111>. Defining a' = a/sqrt(3) :
v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u)
where u and v are defined as
u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty
and tx, ty, tz as for case ibrav=5
Note: if you prefer x,y,z as axis in the cubic limit,
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
See also the note in Modules/latgen.f90
6 Tetragonal P (st) celldm(3)=c/a
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
7 Tetragonal I (bct) celldm(3)=c/a
v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a)
8 Orthorhombic P celldm(2)=b/a
celldm(3)=c/a
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)
9 Orthorhombic base-centered(bco) celldm(2)=b/a
celldm(3)=c/a
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
-9 as 9, alternate description
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
91 Orthorhombic one-face base-centered A-type
celldm(2)=b/a
celldm(3)=c/a
v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2)
10 Orthorhombic face-centered celldm(2)=b/a
celldm(3)=c/a
v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2)
11 Orthorhombic body-centered celldm(2)=b/a
celldm(3)=c/a
v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2)
12 Monoclinic P, unique axis c celldm(2)=b/a
celldm(3)=c/a,
celldm(4)=cos(ab)
v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c)
where gamma is the angle between axis a and b.
-12 Monoclinic P, unique axis b celldm(2)=b/a
celldm(3)=c/a,
celldm(5)=cos(ac)
v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
where beta is the angle between axis a and c
13 Monoclinic base-centered celldm(2)=b/a
(unique axis c) celldm(3)=c/a,
celldm(4)=cos(gamma)
v1 = ( a/2, 0, -c/2),
v2 = (b*cos(gamma), b*sin(gamma), 0 ),
v3 = ( a/2, 0, c/2),
where gamma=angle between axis a and b projected on xy plane
-13 Monoclinic base-centered celldm(2)=b/a
(unique axis b) celldm(3)=c/a,
celldm(5)=cos(beta)
v1 = ( a/2, b/2, 0),
v2 = ( -a/2, b/2, 0),
v3 = (c*cos(beta), 0, c*sin(beta)),
where beta=angle between axis a and c projected on xz plane
IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a
different definition: v1(old) =-v2(now), v2(old) = v1(now)
14 Triclinic celldm(2)= b/a,
celldm(3)= c/a,
celldm(4)= cos(bc),
celldm(5)= cos(ac),
celldm(6)= cos(ab)
v1 = (a, 0, 0),
v2 = (b*cos(gamma), b*sin(gamma), 0)
v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
- cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
where alpha is the angle between axis b and c
beta is the angle between axis a and c
gamma is the angle between axis a and b
</pre></blockquote></td></tr>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Either:
</b></p>
<a name="idm218"></a><a name="celldm"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">celldm(i), i=1,6</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ibrav">ibrav</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Crystallographic constants - see the <a href="#ibrav">ibrav</a> variable.
Specify either these OR <a href="#A">A</a>,<a href="#B">B</a>,<a href="#C">C</a>,<a href="#cosAB">cosAB</a>,<a href="#cosBC">cosBC</a>,<a href="#cosAC">cosAC</a> NOT both.
Only needed values (depending on "ibrav") must be specified
alat = <a href="#celldm">celldm</a>(1) is the lattice parameter "a" (in BOHR)
If <a href="#ibrav">ibrav</a>==0, only <a href="#celldm">celldm</a>(1) is used if present;
cell vectors are read from card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
</pre></blockquote></td></tr>
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<p><b> Or:
</b></p>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm234"></a><a name="A"></a>A, <a name="idm235"></a><a name="B"></a>B, <a name="idm236"></a><a name="C"></a>C, <a name="idm237"></a><a name="cosAB"></a>cosAB, <a name="idm238"></a><a name="cosAC"></a>cosAC, <a name="idm239"></a><a name="cosBC"></a>cosBC</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ibrav">ibrav</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Traditional crystallographic constants:
a,b,c in ANGSTROM
cosAB = cosine of the angle between axis a and b (gamma)
cosAC = cosine of the angle between axis a and c (beta)
cosBC = cosine of the angle between axis b and c (alpha)
The axis are chosen according to the value of <a href="#ibrav">ibrav</a>.
Specify either these OR <a href="#celldm">celldm</a> but NOT both.
Only needed values (depending on <a href="#ibrav">ibrav</a>) must be specified.
The lattice parameter alat = A (in ANGSTROM ).
If <a href="#ibrav">ibrav</a> == 0, only A is used if present, and
cell vectors are read from card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>.
</pre></blockquote></td></tr>
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</td></tr></table>
<a name="idm247"></a><a name="nat"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nat</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of atoms in the unit cell (ALL atoms, except if
space_group is set, in which case, INEQUIVALENT atoms)
</pre></blockquote></td></tr>
</table>
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<a name="idm250"></a><a name="ntyp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of types of atoms in the unit cell
</pre></blockquote></td></tr>
</table>
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<a name="idm253"></a><a name="nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nbnd</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
for an insulator, <a href="#nbnd">nbnd</a> = number of valence bands
(<a href="#nbnd">nbnd</a> = # of electrons /2);
<br> for a metal, 20% more (minimum 4 more)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Number of electronic states (bands) to be calculated.
Note that in spin-polarized calculations the number of
k-point, not the number of bands per k-point, is doubled
</pre></blockquote></td></tr>
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<a name="idm259"></a><a name="tot_charge"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tot_charge</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Total charge of the system. Useful for simulations with charged cells.
By default the unit cell is assumed to be neutral (tot_charge=0).
tot_charge=+1 means one electron missing from the system,
tot_charge=-1 means one additional electron, and so on.
In a periodic calculation a compensating jellium background is
inserted to remove divergences if the cell is not neutral.
</pre></blockquote></td></tr>
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<a name="idm262"></a><a name="starting_charge"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">starting_charge(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
starting charge on atomic type 'i',
to create starting potential with <a href="#startingpot">startingpot</a> = 'atomic'.
</pre></blockquote></td></tr>
</table>
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<a name="idm266"></a><a name="tot_magnetization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tot_magnetization</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> -1 [unspecified]
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Total majority spin charge - minority spin charge.
Used to impose a specific total electronic magnetization.
If unspecified then tot_magnetization variable is ignored and
the amount of electronic magnetization is determined during
the self-consistent cycle.
</pre></blockquote></td></tr>
</table>
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<a name="idm269"></a><a name="starting_magnetization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">starting_magnetization(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Starting spin polarization on atomic type 'i' in a spin
polarized (LSDA or noncollinear/spin-orbit) calculation.
Allowed values range between -1 (all spins down for the
valence electrons of atom type 'i') to 1 (all spins up).
If you expect a nonzero magnetization in your ground state,
you MUST either specify a nonzero value for at least one
atomic type, or constrain the magnetization using variable
<a href="#tot_magnetization">tot_magnetization</a> for LSDA, <a href="#constrained_magnetization">constrained_magnetization</a>
for noncollinear/spin-orbit calculations. If you don't,
you will get a nonmagnetic (zero magnetization) state.
In order to perform LSDA calculations for an antiferromagnetic
state, define two different atomic species corresponding to
sublattices of the same atomic type.
<b>NOTE 1:</b> <a href="#starting_magnetization">starting_magnetization</a> is ignored in most BUT NOT ALL
cases in non-scf calculations: it is safe to keep the same
values for the scf and subsequent non-scf calculation.
<b>NOTE 2:</b> If you fix the magnetization with
<a href="#tot_magnetization">tot_magnetization</a>, do not specify <a href="#starting_magnetization">starting_magnetization</a>.
<b>NOTE 3:</b> In the noncollinear/spin-orbit case, starting with zero
starting_magnetization on all atoms imposes time reversal
symmetry. The magnetization is never calculated and is
set to zero (the internal variable domag is set to .FALSE.).
</pre></blockquote></td></tr>
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<a name="idm280"></a><a name="ecutwfc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecutwfc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
kinetic energy cutoff (Ry) for wavefunctions
</pre></blockquote></td></tr>
</table>
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<a name="idm283"></a><a name="ecutrho"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecutrho</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 4 * <a href="#ecutwfc">ecutwfc</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Kinetic energy cutoff (Ry) for charge density and potential
For norm-conserving pseudopotential you should stick to the
default value, you can reduce it by a little but it will
introduce noise especially on forces and stress.
If there are ultrasoft PP, a larger value than the default is
often desirable (ecutrho = 8 to 12 times <a href="#ecutwfc">ecutwfc</a>, typically).
PAW datasets can often be used at 4*<a href="#ecutwfc">ecutwfc</a>, but it depends
on the shape of augmentation charge: testing is mandatory.
The use of gradient-corrected functional, especially in cells
with vacuum, or for pseudopotential without non-linear core
correction, usually requires an higher values of ecutrho
to be accurately converged.
</pre></blockquote></td></tr>
</table>
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<a name="idm289"></a><a name="ecutfock"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecutfock</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ecutrho
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Kinetic energy cutoff (Ry) for the exact exchange operator in
EXX type calculations. By default this is the same as <a href="#ecutrho">ecutrho</a>
but in some EXX calculations, a significant speed-up can be obtained
by reducing ecutfock, at the expense of some loss in accuracy.
Must be .gt. <a href="#ecutwfc">ecutwfc</a>. Not implemented for stress calculation
and for US-PP and PAW pseudopotentials.
Use with care, especially in metals where it may give raise
to instabilities.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm295"></a><a name="nr1"></a>nr1, <a name="idm296"></a><a name="nr2"></a>nr2, <a name="idm297"></a><a name="nr3"></a>nr3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Three-dimensional FFT mesh (hard grid) for charge
density (and scf potential). If not specified
the grid is calculated based on the cutoff for
charge density (see also <a href="#ecutrho">ecutrho</a>)
Note: you must specify all three dimensions for this setting to
be used.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm301"></a><a name="nr1s"></a>nr1s, <a name="idm302"></a><a name="nr2s"></a>nr2s, <a name="idm303"></a><a name="nr3s"></a>nr3s</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Three-dimensional mesh for wavefunction FFT and for the smooth
part of charge density ( smooth grid ).
Coincides with <a href="#nr1">nr1</a>, <a href="#nr2">nr2</a>, <a href="#nr3">nr3</a> if <a href="#ecutrho">ecutrho</a> = 4 * ecutwfc ( default )
Note: you must specify all three dimensions for this setting to
be used.
</pre></blockquote></td></tr>
</table>
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<a name="idm309"></a><a name="nosym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nosym</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.TRUE.) symmetry is not used. Consequences:
- if a list of k points is provided in input, it is used
"as is": symmetry-inequivalent k-points are not generated,
and the charge density is not symmetrized;
- if a uniform (Monkhorst-Pack) k-point grid is provided in
input, it is expanded to cover the entire Brillouin Zone,
irrespective of the crystal symmetry.
Time reversal symmetry is assumed so k and -k are considered
as equivalent unless <a href="#noinv">noinv</a>=.true. is specified.
Do not use this option unless you know exactly what you want
and what you get. May be useful in the following cases:
- in low-symmetry large cells, if you cannot afford a k-point
grid with the correct symmetry
- in MD simulations
- in calculations for isolated atoms
</pre></blockquote></td></tr>
</table>
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<a name="idm313"></a><a name="nosym_evc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nosym_evc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.TRUE.) symmetry is not used, and k points are
forced to have the symmetry of the Bravais lattice;
an automatically generated Monkhorst-Pack grid will contain
all points of the grid over the entire Brillouin Zone,
plus the points rotated by the symmetries of the Bravais
lattice which were not in the original grid. The same
applies if a k-point list is provided in input instead
of a Monkhorst-Pack grid. Time reversal symmetry is assumed
so k and -k are equivalent unless <a href="#noinv">noinv</a>=.true. is specified.
This option differs from <a href="#nosym">nosym</a> because it forces k-points
in all cases to have the full symmetry of the Bravais lattice
(not all uniform grids have such property!)
</pre></blockquote></td></tr>
</table>
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<a name="idm318"></a><a name="noinv"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">noinv</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.TRUE.) disable the usage of k => -k symmetry
(time reversal) in k-point generation
</pre></blockquote></td></tr>
</table>
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<a name="idm321"></a><a name="no_t_rev"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">no_t_rev</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.TRUE.) disable the usage of magnetic symmetry operations
that consist in a rotation + time reversal.
</pre></blockquote></td></tr>
</table>
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<a name="idm324"></a><a name="force_symmorphic"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">force_symmorphic</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.TRUE.) force the symmetry group to be symmorphic by disabling
symmetry operations having an associated fractionary translation
</pre></blockquote></td></tr>
</table>
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<a name="idm327"></a><a name="use_all_frac"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_all_frac</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if (.FALSE.) force real-space FFT grids to be commensurate with
fractionary translations of non-symmorphic symmetry operations,
if present (e.g.: if a fractional translation (0,0,c/4) exists,
the FFT dimension along the c axis must be multiple of 4).
if (.TRUE.) do not impose any constraints to FFT grids, even in
the presence of non-symmorphic symmetry operations.
BEWARE: use_all_frac=.TRUE. may lead to wrong results for
hybrid functionals and phonon calculations. Both cases use
symmetrization in real space that works for non-symmorphic
operations only if the real-space FFT grids are commensurate.
</pre></blockquote></td></tr>
</table>
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<a name="idm330"></a><a name="occupations"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">occupations</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'smearing'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
gaussian smearing for metals;
see variables <a href="#smearing">smearing</a> and <a href="#degauss">degauss</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Tetrahedron method, Bloechl's version:
P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
Requires uniform grid of k-points, to be
automatically generated (see card <a href="#K_POINTS">K_POINTS</a>).
Well suited for calculation of DOS,
less so (because not variational) for
force/optimization/dynamics calculations.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra_lin'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra_opt'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Optimized tetrahedron method:
see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
Can be used for phonon calculations as well.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fixed'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
for insulators with a gap
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'from_input'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
The occupation are read from input file,
card <a href="#OCCUPATIONS">OCCUPATIONS</a>. Option valid only for a
single k-point, requires <a href="#nbnd">nbnd</a> to be set
in input. Occupations should be consistent
with the value of <a href="#tot_charge">tot_charge</a>.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm347"></a><a name="one_atom_occupations"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">one_atom_occupations</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
This flag is used for isolated atoms (<a href="#nat">nat</a>=1) together with
<a href="#occupations">occupations</a>='from_input'. If it is .TRUE., the wavefunctions
are ordered as the atomic starting wavefunctions, independently
from their eigenvalue. The occupations indicate which atomic
states are filled.
The order of the states is written inside the UPF pseudopotential file.
In the scalar relativistic case:
S -> l=0, m=0
P -> l=1, z, x, y
D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
In the noncollinear magnetic case (with or without spin-orbit),
each group of states is doubled. For instance:
P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
Up and down is relative to the direction of the starting
magnetization.
In the case with spin-orbit and time-reversal
(<a href="#starting_magnetization">starting_magnetization</a>=0.0) the atomic wavefunctions are
radial functions multiplied by spin-angle functions.
For instance:
P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
m_j=-3/2, -1/2, 1/2, 3/2.
In the magnetic case with spin-orbit the atomic wavefunctions
can be forced to be spin-angle functions by setting
<a href="#starting_spin_angle">starting_spin_angle</a> to .TRUE..
</pre></blockquote></td></tr>
</table>
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<a name="idm354"></a><a name="starting_spin_angle"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">starting_spin_angle</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
In the spin-orbit case when <a href="#domag">domag</a>=.TRUE., by default,
the starting wavefunctions are initialized as in scalar
relativistic noncollinear case without spin-orbit.
By setting <a href="#starting_spin_angle">starting_spin_angle</a>=.TRUE. this behaviour can
be changed and the initial wavefunctions are radial
functions multiplied by spin-angle functions.
When <a href="#domag">domag</a>=.FALSE. the initial wavefunctions are always
radial functions multiplied by spin-angle functions
independently from this flag.
When <a href="#lspinorb">lspinorb</a> is .FALSE. this flag is not used.
</pre></blockquote></td></tr>
</table>
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<a name="idm361"></a><a name="degauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">degauss</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 Ry
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
value of the gaussian spreading (Ry) for brillouin-zone
integration in metals.
</pre></blockquote></td></tr>
</table>
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<a name="idm364"></a><a name="smearing"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">smearing</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'gaussian'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'gaussian'</span>, <span class="flag">'gauss'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
ordinary Gaussian spreading (Default)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'methfessel-paxton'</span>, <span class="flag">'m-p'</span>, <span class="flag">'mp'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Methfessel-Paxton first-order spreading
(see <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.40.3616">PRB 40, 3616 (1989)</a>).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'marzari-vanderbilt'</span>, <span class="flag">'cold'</span>, <span class="flag">'m-v'</span>, <span class="flag">'mv'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Marzari-Vanderbilt-DeVita-Payne cold smearing
(see <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.82.3296">PRL 82, 3296 (1999)</a>)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fermi-dirac'</span>, <span class="flag">'f-d'</span>, <span class="flag">'fd'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
smearing with Fermi-Dirac function
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm374"></a><a name="nspin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nspin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
nspin = 1 : non-polarized calculation (default)
nspin = 2 : spin-polarized calculation, LSDA
(magnetization along z axis)
nspin = 4 : spin-polarized calculation, noncollinear
(magnetization in generic direction)
DO NOT specify <a href="#nspin">nspin</a> in this case;
specify <a href="#noncolin">noncolin</a>=.TRUE. instead
</pre></blockquote></td></tr>
</table>
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<a name="idm379"></a><a name="noncolin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">noncolin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if .true. the program will perform a noncollinear calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm382"></a><a name="ecfixed"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecfixed</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#q2sigma">q2sigma</a></td>
</tr>
</table>
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<a name="idm385"></a><a name="qcutz"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">qcutz</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#q2sigma">q2sigma</a></td>
</tr>
</table>
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<a name="idm388"></a><a name="q2sigma"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q2sigma</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
ecfixed, qcutz, q2sigma: parameters for modified functional to be
used in variable-cell molecular dynamics (or in stress calculation).
"ecfixed" is the value (in Rydberg) of the constant-cutoff;
"qcutz" and "q2sigma" are the height and the width (in Rydberg)
of the energy step for reciprocal vectors whose square modulus
is greater than "ecfixed". In the kinetic energy, G^2 is
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
<a href="http://dx.doi.org/10.1016/0022-3697(94)00228-2">doi:10.1016/0022-3697(94)00228-2</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm392"></a><a name="input_dft"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">input_dft</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> read from pseudopotential files
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Exchange-correlation functional: eg 'PBE', 'BLYP' etc
See Modules/funct.f90 for allowed values.
Overrides the value read from pseudopotential files.
Use with care and if you know what you are doing!
</pre></blockquote></td></tr>
</table>
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<a name="idm395"></a><a name="ace"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ace</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> true
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Use Adaptively Compressed Exchange operator as in
Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, <a href="http://dx.doi.org/10.1021/acs.jctc.6b00092">doi:10.1021/acs.jctc.6b00092</a>
Set to false to use standard Exchange (much slower)
</pre></blockquote></td></tr>
</table>
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<a name="idm399"></a><a name="exx_fraction"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">exx_fraction</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> it depends on the specified functional
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Fraction of EXX for hybrid functional calculations. In the case of
<a href="#input_dft">input_dft</a>='PBE0', the default value is 0.25, while for <a href="#input_dft">input_dft</a>='B3LYP'
the <a href="#exx_fraction">exx_fraction</a> default value is 0.20.
</pre></blockquote></td></tr>
</table>
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<a name="idm405"></a><a name="screening_parameter"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">screening_parameter</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.106
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
screening_parameter for HSE like hybrid functionals.
For more information, see:
J. Chem. Phys. 118, 8207 (2003), <a href="http://dx.doi.org/10.1063/1.1564060">doi:10.1063/1.1564060</a>
J. Chem. Phys. 124, 219906 (2006), <a href="http://dx.doi.org/10.1063/1.2204597">doi:10.1063/1.2204597</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm410"></a><a name="exxdiv_treatment"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">exxdiv_treatment</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'gygi-baldereschi'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specific for EXX. It selects the kind of approach to be used
for treating the Coulomb potential divergencies at small q vectors.
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'gygi-baldereschi'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'vcut_spherical'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'vcut_ws'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for strongly anisotropic supercells, see also <a href="#ecutvcut">ecutvcut</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm419"></a><a name="x_gamma_extrapolation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">x_gamma_extrapolation</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Specific for EXX. If .true., extrapolate the G=0 term of the
potential (see README in examples/EXX_example for more)
Set this to .false. for GAU-PBE.
</pre></blockquote></td></tr>
</table>
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<a name="idm422"></a><a name="ecutvcut"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ecutvcut</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0 Ry
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#exxdiv_treatment">exxdiv_treatment</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Reciprocal space cutoff for correcting Coulomb potential
divergencies at small q vectors.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm427"></a><a name="nqx1"></a>nqx1, <a name="idm428"></a><a name="nqx2"></a>nqx2, <a name="idm429"></a><a name="nqx3"></a>nqx3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Three-dimensional mesh for q (k1-k2) sampling of
the Fock operator (EXX). Can be smaller than
the number of k-points.
Currently this defaults to the size of the k-point mesh used.
In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
</pre></blockquote></td></tr>
</table>
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<a name="idm431"></a><a name="localization_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">localization_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Overlap threshold over which the exchange integral over a pair of localized orbitals
is included in the evaluation of EXX operator. Any value greater than 0.0 triggers
the SCDM localization and the evaluation on EXX using the localized orbitals.
Very small value of the threshold should yield the same result as the default EXX
evaluation
</pre></blockquote></td></tr>
</table>
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<a name="idm434"></a><a name="lda_plus_u"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lda_plus_u</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
DFT+U (formerly known as LDA+U) currently works only for
a few selected elements. Modify <tt>Modules/set_hubbard_l.f90</tt> and
<tt>PW/src/tabd.f90</tt> if you plan to use DFT+U with an element that
is not configured there.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Specify <a href="#lda_plus_u">lda_plus_u</a> = .TRUE. to enable <b>DFT+U,</b> <b>DFT+U+V,</b> or <b>DFT+U+J</b> calculations.
See: Anisimov, Zaanen, and Andersen, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.44.943">PRB 44, 943 (1991)</a>;
Anisimov et al., <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.48.16929">PRB 48, 16929 (1993)</a>;
Liechtenstein, Anisimov, and Zaanen, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.52.R5467">PRB 52, R5467 (1994)</a>.
You must specify, for each Hubbard atom, the value of
U and (optionally) V, J, alpha of the Hubbard model (all in eV):
see <a href="#lda_plus_u_kind">lda_plus_u_kind</a>, <a href="#Hubbard_U">Hubbard_U</a>, <a href="#Hubbard_V">Hubbard_V</a>,
<a href="#Hubbard_J">Hubbard_J</a>, <a href="#Hubbard_alpha">Hubbard_alpha</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm452"></a><a name="lda_plus_u_kind"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lda_plus_u_kind</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Specifies the type of calculation:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">lda_plus_u_kind = 0</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
DFT+U simplified version of Cococcioni and de Gironcoli,
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>, using <a href="#Hubbard_U">Hubbard_U</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">lda_plus_u_kind = 1</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
DFT+U rotationally invariant scheme of Liechtenstein et al.,
using <a href="#Hubbard_U">Hubbard_U</a> and <a href="#Hubbard_J">Hubbard_J</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">lda_plus_u_kind = 2</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
DFT+U+V simplified version of Campo Jr and Cococcioni,
J. Phys.: Condens. Matter 22, 055602 (2010), <a href="http://dx.doi.org/10.1088/0953-8984/22/5/055602">doi:10.1088/0953-8984/22/5/055602</a>,
using <a href="#Hubbard_V">Hubbard_V</a>
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm465"></a><a name="Hubbard_U"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_U(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all species
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
</pre></blockquote></td></tr>
</table>
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<a name="idm468"></a><a name="Hubbard_J0"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_J0(i), i=1,ntype</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all species
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_J0(i): J0 parameter (eV) for species i, DFT+U+J calculation,
see <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115108">PRB 84, 115108 (2011)</a> for details.
</pre></blockquote></td></tr>
</table>
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<a name="idm472"></a><a name="Hubbard_V"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_V(na,nb,k), (na,nb,k) = (1,1,1) ... (natx,27*natx,4)
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all elements
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_V(na,nb,k): V parameters (eV) between atoms na and nb,
used in DFT+U+V calculations (only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=2).
The atomic indices na and nb correspond to the atomic positions
in the <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card (this is not the same as Hubbard_U
which is specified for <a href="#ATOMIC_SPECIES">ATOMIC_SPECIES</a>).
When na=nb, then <a href="#Hubbard_V">Hubbard_V</a>(na,na,k) is the on-site <a href="#Hubbard_U">Hubbard_U</a>
for the atom na.
natx=50 (if needed it can be changed in /Modules/parameters.f90)
The index k controls the "interaction type" (k=1 is used for the
simplest DFT+U+V calculation):
<b>k=1</b> - interaction between standard orbitals (both on na and nb);
<b>k=2</b> - interaction between standard (on na) and background (on nb) orbitals;
<b>k=3</b> - interaction between background orbitals (both on na and nb);
<b>k=4</b> - interaction between background (on na) and standard (on nb) orbitals.
Standard orbitals correspond to the main Hubbard channel (e.g. d electrons
in transition metals) and background orbitals correspond to the secondary
Hubbard channel (e.g. p electrons in transition metals).
</pre></blockquote></td></tr>
</table>
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<a name="idm484"></a><a name="Hubbard_alpha"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_alpha(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all species
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_alpha(i) is the perturbation (on atom i, in eV)
used to compute U (and V) with the linear-response method of
Cococcioni and de Gironcoli, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>
(only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=0 and 2).
Note: Hubbard U and V can be computed using the HP code
which is based on density-functional perturbation theory,
and it gives exactly the same result as the method of
Cococcioni and de Gironcoli.
</pre></blockquote></td></tr>
</table>
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<a name="idm489"></a><a name="Hubbard_beta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_beta(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all species
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_beta(i) is the perturbation (on atom i, in eV)
used to compute J0 with the linear-response method of
Cococcioni and de Gironcoli, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105">PRB 71, 035105 (2005)</a>
(only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=0 and 2). See also
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115108">PRB 84, 115108 (2011)</a>.
</pre></blockquote></td></tr>
</table>
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<a name="idm495"></a><a name="Hubbard_J"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">Hubbard_J(i,ityp), (i,ityp) = (1,1) ... (3,ntyp)
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 for all species
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Hubbard_J(i,ityp): J parameters (eV) for species ityp,
used in DFT+U calculations (only for <a href="#lda_plus_u_kind">lda_plus_u_kind</a>=1)
For p orbitals: J = Hubbard_J(1,ityp);
For d orbitals: J = Hubbard_J(1,ityp), B = Hubbard_J(2,ityp);
For f orbitals: J = Hubbard_J(1,ityp), E2 = Hubbard_J(2,ityp),
E3= Hubbard_J(3,ityp).
If B or E2 or E3 are not specified or set to 0 they will be
calculated from J using atomic ratios.
</pre></blockquote></td></tr>
</table>
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<a name="idm499"></a><a name="starting_ns_eigenvalue"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,ntyp)
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> -1.d0 that means NOT SET
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
In the first iteration of an DFT+U run it overwrites
the m-th eigenvalue of the ns occupation matrix for the
ispin component of atomic species ityp.
For the noncollinear case, the ispin index runs up to npol=2
The value lmax is given by the maximum angular momentum
number to which the Hubbard U is applied.
Leave unchanged eigenvalues that are not set.
This is useful to suggest the desired orbital occupations
when the default choice takes another path.
</pre></blockquote></td></tr>
</table>
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<a name="idm502"></a><a name="U_projection_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">U_projection_type</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'atomic'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Only active when <a href="#lda_plus_U">lda_plus_U</a> is .true., specifies the type
of projector on localized orbital to be used in the DFT+U
scheme.
Currently available choices:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use atomic wfc's (as they are) to build the projector
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'ortho-atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use Lowdin orthogonalized atomic wfc's
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'norm-atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Lowdin normalization of atomic wfc. Keep in mind:
atomic wfc are not orthogonalized in this case.
This is a "quick and dirty" trick to be used when
atomic wfc from the pseudopotential are not
normalized (and thus produce occupation whose
value exceeds unity). If orthogonalized wfc are
not needed always try <b>'atomic'</b> first.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'file'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
use the information from file "prefix".atwfc that must
have been generated previously, for instance by pmw.x
(see PP/src/poormanwannier.f90 for details).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'pseudo'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
use the pseudopotential projectors. The charge density
outside the atomic core radii is excluded.
N.B.: for atoms with +U, a pseudopotential with the
all-electron atomic wavefunctions is required (i.e.,
as generated by ld1.x with lsave_wfc flag).
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
NB: forces and stress currently implemented only for the
'atomic' and 'pseudo' choice.
</pre>
</blockquote></td></tr>
</table>
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<a name="idm514"></a><a name="Hubbard_parameters"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">Hubbard_parameters</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'input'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Available choices:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'input'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
read the <a href="#Hubbard_U">Hubbard_U</a> (or <a href="#Hubbard_V">Hubbard_V</a>) parameters from
the PW input file
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'file'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
read the <a href="#Hubbard_V">Hubbard_V</a> parameters from the file "parameters.in"
which can be generated after the linear-response calculation
(using the HP code). This option has a higher priority over
the <a href="#Hubbard_V">Hubbard_V</a> if they are specified in the input. This option
can be used only when <a href="#lda_plus_u_kind">lda_plus_u_kind</a> = 2.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm525"></a><a name="ensemble_energies"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ensemble_energies</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#ensemble_energies">ensemble_energies</a> = .true., an ensemble of xc energies
is calculated non-selfconsistently for perturbed
exchange-enhancement factors and LDA vs. PBE correlation
ratios after each converged electronic ground state
calculation.
Ensemble energies can be analyzed with the 'bee' utility
included with libbeef.
Requires linking against libbeef.
<a href="#input_dft">input_dft</a> must be set to a BEEF-type functional
(e.g. input_dft = 'BEEF-vdW')
</pre></blockquote></td></tr>
</table>
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<a name="idm530"></a><a name="edir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">edir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The direction of the electric field or dipole correction is
parallel to the bg(:,edir) reciprocal lattice vector, so the
potential is constant in planes defined by FFT grid points;
<a href="#edir">edir</a> = 1, 2 or 3. Used only if <a href="#tefield">tefield</a> is .TRUE.
</pre></blockquote></td></tr>
</table>
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<a name="idm534"></a><a name="emaxpos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">emaxpos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.5D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Position of the maximum of the saw-like potential along crystal
axis <a href="#edir">edir</a>, within the unit cell (see below), 0 < emaxpos < 1
Used only if <a href="#tefield">tefield</a> is .TRUE.
</pre></blockquote></td></tr>
</table>
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<a name="idm539"></a><a name="eopreg"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eopreg</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.1D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Zone in the unit cell where the saw-like potential decreases.
( see below, 0 < eopreg < 1 ). Used only if <a href="#tefield">tefield</a> is .TRUE.
</pre></blockquote></td></tr>
</table>
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<a name="idm543"></a><a name="eamp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eamp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.001 a.u.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Amplitude of the electric field, in ***Hartree*** a.u.;
1 a.u. = 51.4220632*10^10 V/m. Used only if <a href="#tefield">tefield</a>==.TRUE.
The saw-like potential increases with slope <a href="#eamp">eamp</a> in the
region from (<a href="#emaxpos">emaxpos</a>+<a href="#eopreg">eopreg</a>-1) to (<a href="#emaxpos">emaxpos</a>), then decreases
to 0 until (<a href="#emaxpos">emaxpos</a>+<a href="#eopreg">eopreg</a>), in units of the crystal
vector <a href="#edir">edir</a>. Important: the change of slope of this
potential must be located in the empty region, or else
unphysical forces will result.
</pre></blockquote></td></tr>
</table>
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<a name="idm554"></a><a name="angle1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">angle1(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The angle expressed in degrees between the initial
magnetization and the z-axis. For noncollinear calculations
only; index i runs over the atom types.
</pre></blockquote></td></tr>
</table>
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<a name="idm556"></a><a name="angle2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">angle2(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The angle expressed in degrees between the projection
of the initial magnetization on x-y plane and the x-axis.
For noncollinear calculations only.
</pre></blockquote></td></tr>
</table>
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<a name="idm558"></a><a name="lforcet"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lforcet</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
When starting a non collinear calculation using an existing density
file from a collinear lsda calculation assumes previous density points in
<i>z</i> direction and rotates it in the direction described by <a href="#angle1">angle1</a> and
<a href="#angle2">angle2</a> variables for atomic type 1
</pre></blockquote></td></tr>
</table>
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<a name="idm563"></a><a name="constrained_magnetization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">constrained_magnetization</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
<a href="#lambda">lambda</a>, <a href="#fixed_magnetization">fixed_magnetization</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Used to perform constrained calculations in magnetic systems.
Currently available choices:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
no constraint
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'total'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
total magnetization is constrained by
adding a penalty functional to the total energy:
LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2
where the sum over i runs over the three components of
the magnetization. Lambda is a real number (see below).
Noncolinear case only. Use <a href="#tot_magnetization">tot_magnetization</a> for LSDA
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic magnetization are constrained to the defined
starting magnetization adding a penalty:
LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2
where i runs over the cartesian components (or just z
in the collinear case) and itype over the types (1-ntype).
mcons(:,:) array is defined from starting_magnetization,
(also from angle1, angle2 in the noncollinear case).
lambda is a real number
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'total direction'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
the angle theta of the total magnetization
with the z axis (theta = fixed_magnetization(3))
is constrained:
LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2
where mag_tot is the modulus of the total magnetization.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic direction'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
not all the components of the atomic
magnetic moment are constrained but only the cosine
of angle1, and the penalty functional is:
LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
N.B.: symmetrization may prevent to reach the desired orientation
of the magnetization. Try not to start with very highly symmetric
configurations or use the nosym flag (only as a last remedy)
</pre>
</blockquote></td></tr>
</table>
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<a name="idm575"></a><a name="fixed_magnetization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">fixed_magnetization(i), i=1,3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#constrained_magnetization">constrained_magnetization</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
total magnetization vector (x,y,z components) to be kept
fixed when <a href="#constrained_magnetization">constrained_magnetization</a>=='total'
</pre></blockquote></td></tr>
</table>
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<a name="idm580"></a><a name="lambda"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lambda</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#constrained_magnetization">constrained_magnetization</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
parameter used for constrained_magnetization calculations
N.B.: if the scf calculation does not converge, try to reduce lambda
to obtain convergence, then restart the run with a larger lambda
</pre></blockquote></td></tr>
</table>
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<a name="idm584"></a><a name="report"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">report</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> -1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
determines when atomic magnetic moments are printed on output:
<b>report = 0</b> never
<b>report =-1</b> at the beginning of the scf and at convergence
<b>report = N</b> as -1, plus every N scf iterations
</pre></blockquote></td></tr>
</table>
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<a name="idm590"></a><a name="lspinorb"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lspinorb</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if .TRUE. the noncollinear code can use a pseudopotential with
spin-orbit.
</pre></blockquote></td></tr>
</table>
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<a name="idm592"></a><a name="assume_isolated"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">assume_isolated</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Used to perform calculation assuming the system to be
isolated (a molecule or a cluster in a 3D supercell).
Currently available choices:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
(default): regular periodic calculation w/o any correction.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'makov-payne'</span>, <span class="flag">'m-p'</span>, <span class="flag">'mp'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
the Makov-Payne correction to the
total energy is computed. An estimate of the vacuum
level is also calculated so that eigenvalues can be
properly aligned. ONLY FOR CUBIC SYSTEMS (<a href="#ibrav">ibrav</a>=1,2,3).
Theory: G.Makov, and M.C.Payne,
"Periodic boundary conditions in ab initio
calculations" , <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.51.4014">PRB 51, 4014 (1995)</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'martyna-tuckerman'</span>, <span class="flag">'m-t'</span>, <span class="flag">'mt'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Martyna-Tuckerman correction
to both total energy and scf potential. Adapted from:
G.J. Martyna, and M.E. Tuckerman,
"A reciprocal space based method for treating long
range interactions in ab-initio and force-field-based
calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
<a href="http://dx.doi.org/10.1063/1.477923">doi:10.1063/1.477923</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'esm'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Effective Screening Medium Method.
For polarized or charged slab calculation, embeds
the simulation cell within an effective semi-
infinite medium in the perpendicular direction
(along z). Embedding regions can be vacuum or
semi-infinite metal electrodes (use <a href="#esm_bc">esm_bc</a> to
choose boundary conditions). If between two
electrodes, an optional electric field
('esm_efield') may be applied. Method described in
M. Otani and O. Sugino, "First-principles calculations
of charged surfaces and interfaces: A plane-wave
nonrepeated slab approach", <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.115407">PRB 73, 115407 (2006)</a>.
NB:
- Two dimensional (xy plane) average charge density
and electrostatic potentials are printed out to
'prefix.esm1'.
- Requires cell with a_3 lattice vector along z,
normal to the xy plane, with the slab centered
around z=0. Also requires symmetry checking to be
disabled along z, either by setting <a href="#nosym">nosym</a> = .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.
- Components of the total stress; sigma_xy, sigma_yz,
sigma_zz, sigma_zy, and sigma_zx are meaningless
because ESM stress routines calculate only
components of stress; sigma_xx, sigma_xy, sigma_yx,
and sigma_yy.
- In case of calculation='vc-relax', use
cell_dofree='2Dxy' or other parameters so that
c-vector along z-axis should not be moved.
See <a href="#esm_bc">esm_bc</a>, <a href="#esm_efield">esm_efield</a>, <a href="#esm_w">esm_w</a>, <a href="#esm_nfit">esm_nfit</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'2D'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Truncation of the Coulomb interaction in the z direction
for structures periodic in the x-y plane. Total energy,
forces and stresses are computed in a two-dimensional framework.
Linear-response calculations () done on top of a self-consistent
calculation with this flag will automatically be performed in
the 2D framework as well. Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional
perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. <a href="https://doi.org/10.1103/PhysRevB.96.075448">https://doi.org/10.1103/PhysRevB.96.075448</a>
NB:
- The length of the unit-cell along the z direction should
be larger than twice the thickness of the 2D material
(including electrons). A reasonable estimate for a
layer's thickness could be the interlayer distance in the
corresponding layered bulk material. Otherwise,
the atomic thickness + 10 bohr should be a safe estimate.
There is also a lower limit of 20 bohr imposed by the cutoff
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
- As for ESM above, only in-plane stresses make sense and one
should use cell_dofree='2Dxy' in a vc-relax calculation.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm612"></a><a name="esm_bc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">esm_bc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'pbc'
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#assume_isolated">assume_isolated</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
If <a href="#assume_isolated">assume_isolated</a> = 'esm', determines the boundary
conditions used for either side of the slab.
Currently available choices:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'pbc'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (default): regular periodic calculation (no ESM).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bc1'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-vacuum (open boundary conditions).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bc2'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Metal-slab-metal (dual electrode configuration).
See also <a href="#esm_efield">esm_efield</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bc3'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-metal
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm623"></a><a name="esm_w"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">esm_w</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#assume_isolated">assume_isolated</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#assume_isolated">assume_isolated</a> = 'esm', determines the position offset
[in a.u.] of the start of the effective screening region,
measured relative to the cell edge. (ESM region begins at
z = +/- [L_z/2 + esm_w] ).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm628"></a><a name="esm_efield"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">esm_efield</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#assume_isolated">assume_isolated</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#assume_isolated">assume_isolated</a> = 'esm' and <a href="#esm_bc">esm_bc</a> = 'bc2', gives the
magnitude of the electric field [Ry/a.u.] to be applied
between semi-infinite ESM electrodes.
</pre></blockquote></td></tr>
</table>
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<a name="idm634"></a><a name="esm_nfit"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">esm_nfit</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 4
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#assume_isolated">assume_isolated</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#assume_isolated">assume_isolated</a> = 'esm', gives the number of z-grid points
for the polynomial fit along the cell edge.
</pre></blockquote></td></tr>
</table>
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<a name="idm639"></a><a name="fcp_mu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fcp_mu</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#lfcpopt">lfcpopt</a> = .TRUE., gives the target Fermi energy [Ry]. One can start
with appropriate total charge of the system by giving 'tot_charge'.
</pre></blockquote></td></tr>
</table>
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<a name="idm644"></a><a name="vdw_corr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vdw_corr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>, <a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>, <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>, <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Type of Van der Waals correction. Allowed values:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'grimme-d2'</span>, <span class="flag">'Grimme-D2'</span>, <span class="flag">'DFT-D'</span>, <span class="flag">'dft-d'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D2. Optional variables:
<a href="#london_s6">london_s6</a>, <a href="#london_rcut">london_rcut</a>, <a href="#london_c6">london_c6</a>, <a href="#london_rvdw">london_rvdw</a>
S. Grimme, J. Comp. Chem. 27, 1787 (2006), <a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a>
V. Barone et al., J. Comp. Chem. 30, 934 (2009), <a href="http://dx.doi.org/10.1002/jcc.21112">doi:10.1002/jcc.21112</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'grimme-d3'</span>, <span class="flag">'Grimme-D3'</span>, <span class="flag">'DFT-D3'</span>, <span class="flag">'dft-d3'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D3. Optional variables:
<a href="#dftd3_version">dftd3_version</a>, <a href="#dftd3_threebody">dftd3_threebody</a>
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), <a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'TS'</span>, <span class="flag">'ts'</span>, <span class="flag">'ts-vdw'</span>, <span class="flag">'ts-vdW'</span>, <span class="flag">'tkatchenko-scheffler'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Tkatchenko-Scheffler dispersion corrections with first-principle derived
C6 coefficients.
Optional variables: <a href="#ts_vdw_econv_thr">ts_vdw_econv_thr</a>, <a href="#ts_vdw_isolated">ts_vdw_isolated</a>
See A. Tkatchenko and M. Scheffler, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.073005">PRL 102, 073005 (2009)</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'XDM'</span>, <span class="flag">'xdm'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Exchange-hole dipole-moment model. Optional variables: <a href="#xdm_a1">xdm_a1</a>, <a href="#xdm_a2">xdm_a2</a>
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), <a href="http://dx.doi.org/10.1063/1.2795701">doi:10.1063/1.2795701</a>
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;"> Note that non-local functionals (eg vdw-DF) are NOT specified here but in <a href="#input_dft">input_dft</a>
</pre>
</blockquote></td></tr>
</table>
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<a name="idm671"></a><a name="london"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">london</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
OBSOLESCENT, same as <a href="#vdw_corr">vdw_corr</a>='DFT-D'
</td>
</tr>
</table>
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<a name="idm675"></a><a name="london_s6"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">london_s6</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.75
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
global scaling parameter for DFT-D. Default is good for PBE.
</pre></blockquote></td></tr>
</table>
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<a name="idm678"></a><a name="london_c6"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">london_c6(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> standard Grimme-D2 values
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
atomic C6 coefficient of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
</pre></blockquote></td></tr>
</table>
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<a name="idm682"></a><a name="london_rvdw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">london_rvdw(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> standard Grimme-D2 values
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
atomic vdw radii of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
<a href="http://dx.doi.org/10.1002/jcc.20495">doi:10.1002/jcc.20495</a> are used; see file Modules/mm_dispersion.f90 )
</pre></blockquote></td></tr>
</table>
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<a name="idm686"></a><a name="london_rcut"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">london_rcut</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 200
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
cutoff radius (a.u.) for dispersion interactions
</pre></blockquote></td></tr>
</table>
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<a name="idm689"></a><a name="dftd3_version"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dftd3_version</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">integer</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Version of Grimme implementation of Grimme-D3:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">dftd3_version = 2</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Original Grimme-D2 parametrization
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">dftd3_version = 3</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Grimme-D3 (zero damping)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">dftd3_version = 4</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Grimme-D3 (BJ damping)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">dftd3_version = 5</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Grimme-D3M (zero damping)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">dftd3_version = 6</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Grimme-D3M (BJ damping)
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
NOTE: not all functionals are parametrized.
</pre>
</blockquote></td></tr>
</table>
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<a name="idm699"></a><a name="dftd3_threebody"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dftd3_threebody</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> TRUE
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Turn three-body terms in Grimme-D3 on. If .false. two-body contributions
only are computed, using two-body parameters of Grimme-D3.
If dftd3_version=2, three-body contribution is always disabled.
</pre></blockquote></td></tr>
</table>
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<a name="idm702"></a><a name="ts_vdw_econv_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ts_vdw_econv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-6
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Optional: controls the convergence of the vdW energy (and forces). The default value
is a safe choice, likely too safe, but you do not gain much in increasing it
</pre></blockquote></td></tr>
</table>
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<a name="idm705"></a><a name="ts_vdw_isolated"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ts_vdw_isolated</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy
for an isolated (non-periodic) system.
</pre></blockquote></td></tr>
</table>
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<a name="idm708"></a><a name="xdm"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">xdm</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
OBSOLESCENT, same as <a href="#vdw_corr">vdw_corr</a>='xdm'
</td>
</tr>
</table>
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<a name="idm712"></a><a name="xdm_a1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">xdm_a1</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.6836
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Damping function parameter a1 (adimensional). It is NOT necessary to give
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm717"></a><a name="xdm_a2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">xdm_a2</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.5045
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Damping function parameter a2 (angstrom). It is NOT necessary to give
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
<a href="http://schooner.chem.dal.ca/wiki/XDM">http://schooner.chem.dal.ca/wiki/XDM</a>
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
<a href="http://dx.doi.org/10.1063/1.4705760">doi:10.1063/1.4705760</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm722"></a><a name="space_group"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">space_group</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The number of the space group of the crystal, as given
in the International Tables of Crystallography A (ITA).
This allows to give in input only the inequivalent atomic
positions. The positions of all the symmetry equivalent atoms
are calculated by the code. Used only when the atomic positions
are of type crystal_sg. See also <a href="#uniqueb">uniqueb</a>,
<a href="#origin_choice">origin_choice</a>, <a href="#rhombohedral">rhombohedral</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm728"></a><a name="uniqueb"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">uniqueb</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used only for monoclinic lattices. If .TRUE. the b
unique <a href="#ibrav">ibrav</a> (-12 or -13) are used, and symmetry
equivalent positions are chosen assuming that the
twofold axis or the mirror normal is parallel to the
b axis. If .FALSE. it is parallel to the c axis.
</pre></blockquote></td></tr>
</table>
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<a name="idm732"></a><a name="origin_choice"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">origin_choice</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used only for space groups that in the ITA allow
the use of two different origins. <a href="#origin_choice">origin_choice</a>=1,
means the first origin, while <a href="#origin_choice">origin_choice</a>=2 is the
second origin.
</pre></blockquote></td></tr>
</table>
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<a name="idm737"></a><a name="rhombohedral"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rhombohedral</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used only for rhombohedral space groups.
When .TRUE. the coordinates of the inequivalent atoms are
given with respect to the rhombohedral axes, when .FALSE.
the coordinates of the inequivalent atoms are given with
respect to the hexagonal axes. They are converted internally
to the rhombohedral axes and <a href="#ibrav">ibrav</a>=5 is used in both cases.
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> variables used only if <a href="#gate">gate</a> = .TRUE.
</b></p>
<a name="idm744"></a><a name="zgate"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zgate</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.5
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE.
Specifies the position of the charged plate which represents
the counter charge in doped systems (<a href="#tot_charge">tot_charge</a> .ne. 0).
In units of the unit cell length in <i>z</i> direction, <a href="#zgate">zgate</a> in ]0,1[
Details of the gate potential can be found in
T. Brumme, M. Calandra, F. Mauri; <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406">PRB 89, 245406 (2014)</a>.
</pre></blockquote></td></tr>
</table>
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<a name="idm752"></a><a name="relaxz"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">relaxz</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE.
Allows the relaxation of the system towards the charged plate.
Use carefully and utilize either a layer of fixed atoms or a
potential barrier (<a href="#block">block</a>=.TRUE.) to avoid the atoms moving to
the position of the plate or the dipole of the dipole
correction (<a href="#dipfield">dipfield</a>=.TRUE.).
</pre></blockquote></td></tr>
</table>
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<a name="idm758"></a><a name="block"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE.
Adds a potential barrier to the total potential seen by the
electrons to mimic a dielectric in field effect configuration
and/or to avoid electrons spilling into the vacuum region for
electron doping. Potential barrier is from <a href="#block_1">block_1</a> to <a href="#block_2">block_2</a> and
has a height of block_height.
If <a href="#dipfield">dipfield</a> = .TRUE. then <a href="#eopreg">eopreg</a> is used for a smooth increase and
decrease of the potential barrier.
</pre></blockquote></td></tr>
</table>
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<a name="idm766"></a><a name="block_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block_1</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.45
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
lower beginning of the potential barrier, in units of the
unit cell size along <i>z,</i> <a href="#block_1">block_1</a> in ]0,1[
</pre></blockquote></td></tr>
</table>
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<a name="idm773"></a><a name="block_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block_2</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.55
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
upper beginning of the potential barrier, in units of the
unit cell size along <i>z,</i> <a href="#block_2">block_2</a> in ]0,1[
</pre></blockquote></td></tr>
</table>
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<a name="idm780"></a><a name="block_height"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">block_height</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
used only if <a href="#gate">gate</a> = .TRUE. and <a href="#block">block</a> = .TRUE.
Height of the potential barrier in Rydberg.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm785"></a><a name="ELECTRONS"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>ELECTRONS</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm786"></a><a name="electron_maxstep"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">electron_maxstep</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 100
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
maximum number of iterations in a scf step
</pre></blockquote></td></tr>
</table>
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<a name="idm789"></a><a name="scf_must_converge"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scf_must_converge</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .false. do not stop molecular dynamics or ionic relaxation
when electron_maxstep is reached. Use with care.
</pre></blockquote></td></tr>
</table>
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<a name="idm792"></a><a name="conv_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-6
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Convergence threshold for selfconsistency:
estimated energy error < conv_thr
(note that conv_thr is extensive, like the total energy).
For non-self-consistent calculations, conv_thr is used
to set the default value of the threshold (ethr) for
iterative diagonalizazion: see <a href="#diago_thr_init">diago_thr_init</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm796"></a><a name="adaptive_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">adaptive_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. this turns on the use of an adaptive <a href="#conv_thr">conv_thr</a> for
the inner scf loops when using EXX.
</pre></blockquote></td></tr>
</table>
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<a name="idm800"></a><a name="conv_thr_init"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">conv_thr_init</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
When <a href="#adaptive_thr">adaptive_thr</a> = .TRUE. this is the convergence threshold
used for the first scf cycle.
</pre></blockquote></td></tr>
</table>
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<a name="idm804"></a><a name="conv_thr_multi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">conv_thr_multi</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
When <a href="#adaptive_thr">adaptive_thr</a> = .TRUE. the convergence threshold for
each scf cycle is given by:
max( <a href="#conv_thr">conv_thr</a>, <a href="#conv_thr_multi">conv_thr_multi</a> * dexx )
</pre></blockquote></td></tr>
</table>
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<a name="idm810"></a><a name="mixing_mode"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">mixing_mode</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'plain'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'plain'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> charge density Broyden mixing
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'TF'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
as above, with simple Thomas-Fermi screening
(for highly homogeneous systems)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'local-TF'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
as above, with local-density-dependent TF screening
(for highly inhomogeneous systems)
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm817"></a><a name="mixing_beta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">mixing_beta</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.7D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
mixing factor for self-consistency
</pre></blockquote></td></tr>
</table>
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<a name="idm820"></a><a name="mixing_ndim"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">mixing_ndim</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 8
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of iterations used in mixing scheme.
If you are tight with memory, you may reduce it to 4 or so.
</pre></blockquote></td></tr>
</table>
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<a name="idm823"></a><a name="mixing_fixed_ns"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">mixing_fixed_ns</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
For DFT+U : number of iterations with fixed ns ( ns is the
atomic density appearing in the Hubbard term ).
</pre></blockquote></td></tr>
</table>
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<a name="idm826"></a><a name="diagonalization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diagonalization</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'david'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'david'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Davidson iterative diagonalization with overlap matrix
(default). Fast, may in some rare cases fail.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'cg'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Conjugate-gradient-like band-by-band diagonalization.
MUCH slower than 'david' but uses less memory and is
(a little bit) more robust.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'ppcg'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
PPCG iterative diagonalization
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'paro'</span>, <span class="flag">'ParO'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
ParO iterative diagonalization
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm834"></a><a name="diago_thr_init"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diago_thr_init</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Convergence threshold (ethr) for iterative diagonalization
(the check is on eigenvalue convergence).
For scf calculations: default is 1.D-2 if starting from a
superposition of atomic orbitals; 1.D-5 if starting from a
charge density. During self consistency the threshold
is automatically reduced (but never below 1.D-13) when
approaching convergence.
For non-scf calculations: default is (<a href="#conv_thr">conv_thr</a>/N elec)/10.
</pre></blockquote></td></tr>
</table>
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<a name="idm837"></a><a name="diago_cg_maxiter"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diago_cg_maxiter</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
For conjugate gradient diagonalization: max number of iterations
</pre></blockquote></td></tr>
</table>
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<a name="idm839"></a><a name="diago_david_ndim"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diago_david_ndim</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 2
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
For Davidson diagonalization: dimension of workspace
(number of wavefunction packets, at least 2 needed).
A larger value may yield a smaller number of iterations in
the algorithm but uses more memory and more CPU time in
subspace diagonalization (cdiaghg/rdiaghg). You may try
<a href="#diago_david_ndim">diago_david_ndim</a>=4 if you are not tight on memory
and if the time spent in subspace diagonalization is small
compared to the time spent in h_psi
</pre></blockquote></td></tr>
</table>
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<a name="idm843"></a><a name="diago_full_acc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diago_full_acc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. all the empty states are diagonalized at the same level
of accuracy of the occupied ones. Otherwise the empty states are
diagonalized using a larger threshold (this should not affect
total energy, forces, and other ground-state properties).
</pre></blockquote></td></tr>
</table>
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<a name="idm846"></a><a name="efield"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">efield</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Amplitude of the finite electric field (in Ry a.u.;
1 a.u. = 36.3609*10^10 V/m). Used only if <a href="#lelfield">lelfield</a>==.TRUE.
and if k-points (<a href="#K_POINTS">K_POINTS</a> card) are not automatic.
</pre></blockquote></td></tr>
</table>
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<a name="idm851"></a><a name="efield_cart"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">efield_cart(i), i=1,3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> (0.D0, 0.D0, 0.D0)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
cartesian axis. Used only if <a href="#lelfield">lelfield</a>==.TRUE. and if
k-points (<a href="#K_POINTS">K_POINTS</a> card) are automatic.
</pre></blockquote></td></tr>
</table>
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<a name="idm856"></a><a name="efield_phase"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">efield_phase</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'read'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
set the zero of the electronic polarization (with <a href="#lelfield">lelfield</a>==.true..)
to the result of a previous calculation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'write'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
write on disk data on electronic polarization to be read in another
calculation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
none of the above points
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm864"></a><a name="startingpot"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">startingpot</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
starting potential from atomic charge superposition
(default for scf, *relax, *md)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'file'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
start from existing "charge-density.xml" file in the
directory specified by variables <a href="#prefix">prefix</a> and <a href="#outdir">outdir</a>
For nscf and bands calculation this is the default
and the only sensible possibility.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm871"></a><a name="startingwfc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">startingwfc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'atomic+random'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Start from superposition of atomic orbitals.
If not enough atomic orbitals are available,
fill with random numbers the remaining wfcs
The scf typically starts better with this option,
but in some high-symmetry cases one can "loose"
valence states, ending up in the wrong ground state.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic+random'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
As above, plus a superimposed "randomization"
of atomic orbitals. Prevents the "loss" of states
mentioned above.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'random'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Start from random wfcs. Slower start of scf but safe.
It may also reduce memory usage in conjunction with
<a href="#diagonalization">diagonalization</a>='cg'.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'file'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Start from an existing wavefunction file in the
directory specified by variables <a href="#prefix">prefix</a> and <a href="#outdir">outdir</a>.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm882"></a><a name="tqr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tqr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true., use a real-space algorithm for augmentation
charges of ultrasoft pseudopotentials and PAWsets.
Faster but numerically less accurate than the default
G-space algorithm. Use with care and after testing!
</pre></blockquote></td></tr>
</table>
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<a name="idm885"></a><a name="real_space"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">real_space</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true., exploit real-space localization to compute
matrix elements for nonlocal projectors. Faster and in
principle better scaling than the default G-space algorithm,
but numerically less accurate, may lead to some loss of
translational invariance. Use with care and after testing!
</pre></blockquote></td></tr>
</table>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm888"></a><a name="IONS"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>IONS</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<p><b>
REQUIRED if <a href="#calculation">calculation</a> == 'relax', 'md', 'vc-relax', or 'vc-md'
OPTIONAL for <a href="#calculation">calculation</a> == 'scf' (only <a href="#ion_positions">ion_positions</a> is used)
</b></p>
<a name="idm893"></a><a name="ion_positions"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ion_positions</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'default'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'default'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
if restarting, use atomic positions read from the
restart file; in all other cases, use atomic
positions from standard input.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'from_input'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
read atomic positions from standard input, even if restarting.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm899"></a><a name="ion_velocities"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ion_velocities</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'default'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Initial ionic velocities. Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'default'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
start a new simulation from random thermalized
distribution of velocities if <a href="#tempw">tempw</a> is set,
with zero velocities otherwise; restart from
atomic velocities read from the restart file
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'from_input'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
start or continue the simulation with atomic
velocities read from standard input - see card
<a href="#ATOMIC_VELOCITIES">ATOMIC_VELOCITIES</a>
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm907"></a><a name="ion_dynamics"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ion_dynamics</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specify the type of ionic dynamics.
For different type of calculation different possibilities are
allowed and different default values apply:
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'relax' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
<b>(default)</b> use BFGS quasi-newton algorithm,
based on the trust radius procedure,
for structural relaxation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'damp'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
use damped (quick-min Verlet)
dynamics for structural relaxation
Can be used for constrained
optimisation: see <a href="#CONSTRAINTS">CONSTRAINTS</a> card
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'md' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'verlet'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
<b>(default)</b> use Verlet algorithm to integrate
Newton's equation. For constrained
dynamics, see <a href="#CONSTRAINTS">CONSTRAINTS</a> card
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'langevin'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
ion dynamics is over-damped Langevin
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'langevin-smc'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
over-damped Langevin with Smart Monte Carlo:
see R.J. Rossky, JCP, 69, 4628 (1978), <a href="http://dx.doi.org/10.1063/1.436415">doi:10.1063/1.436415</a>
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-relax' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
<b>(default)</b> use BFGS quasi-newton algorithm;
cell_dynamics must be 'bfgs' too
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'damp'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
use damped (Beeman) dynamics for
structural relaxation
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-md' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'beeman'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
<b>(default)</b> use Beeman algorithm to integrate
Newton's equation
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm936"></a><a name="pot_extrapolation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pot_extrapolation</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'atomic'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Used to extrapolate the potential from preceding ionic steps.
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atomic'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
extrapolate the potential as if it was a sum of
atomic-like orbitals
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'first_order'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
extrapolate the potential with first-order
formula
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'second_order'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
as above, with second order formula
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
Note: 'first_order' and 'second-order' extrapolation make sense
only for molecular dynamics calculations
</pre>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm945"></a><a name="wfc_extrapolation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfc_extrapolation</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Used to extrapolate the wavefunctions from preceding ionic steps.
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'first_order'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
extrapolate the wave-functions with first-order formula.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'second_order'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
as above, with second order formula.
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
Note: <b>'first_order'</b> and <b>'second-order'</b> extrapolation make sense
only for molecular dynamics calculations
</pre>
</blockquote></td></tr>
</table>
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<a name="idm955"></a><a name="remove_rigid_rot"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">remove_rigid_rot</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
This keyword is useful when simulating the dynamics and/or the
thermodynamics of an isolated system. If set to true the total
torque of the internal forces is set to zero by adding new forces
that compensate the spurious interaction with the periodic
images. This allows for the use of smaller supercells.
BEWARE: since the potential energy is no longer consistent with
the forces (it still contains the spurious interaction with the
repeated images), the total energy is not conserved anymore.
However the dynamical and thermodynamical properties should be
in closer agreement with those of an isolated system.
Also the final energy of a structural relaxation will be higher,
but the relaxation itself should be faster.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b>
variables used for molecular dynamics
</b></p>
<a name="idm960"></a><a name="ion_temperature"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ion_temperature</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'not_controlled'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'rescaling'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
control ionic temperature via velocity rescaling
(first method) see parameters <a href="#tempw">tempw</a>, <a href="#tolp">tolp</a>, and
<a href="#nraise">nraise</a> (for VC-MD only). This rescaling method
is the only one currently implemented in VC-MD
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'rescale-v'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
control ionic temperature via velocity rescaling
(second method) see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'rescale-T'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
scale temperature of the thermostat every <a href="#nraise">nraise</a> steps
by <a href="#delta_t">delta_t</a>, starting from <a href="#tempw">tempw</a>.
The temperature is controlled via velocitiy rescaling.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'reduce-T'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
reduce temperature of the thermostat every <a href="#nraise">nraise</a> steps
by the (negative) value <a href="#delta_t">delta_t</a>, starting from <a href="#tempw">tempw</a>.
If <a href="#delta_t">delta_t</a> is positive, the target temperature is augmented.
The temperature is controlled via velocitiy rescaling.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'berendsen'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
control ionic temperature using "soft" velocity
rescaling - see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'andersen'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
control ionic temperature using Andersen thermostat
see parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'svr'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
control ionic temperature using stochastic-velocity rescaling
(Donadio, Bussi, Parrinello, J. Chem. Phys. 126, 014101, 2007),
with parameters <a href="#tempw">tempw</a> and <a href="#nraise">nraise</a>.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'initial'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
initialize ion velocities to temperature <a href="#tempw">tempw</a>
and leave uncontrolled further on
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'not_controlled'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
(default) ionic temperature is not controlled
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm992"></a><a name="tempw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tempw</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 300.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Starting temperature (Kelvin) in MD runs
target temperature for most thermostats.
</pre></blockquote></td></tr>
</table>
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<a name="idm995"></a><a name="tolp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tolp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 100.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Tolerance for velocity rescaling. Velocities are rescaled if
the run-averaged and target temperature differ more than tolp.
</pre></blockquote></td></tr>
</table>
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<a name="idm998"></a><a name="delta_t"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">delta_t</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if <a href="#ion_temperature">ion_temperature</a> == 'rescale-T' :
at each step the instantaneous temperature is multiplied
by delta_t; this is done rescaling all the velocities.
if <a href="#ion_temperature">ion_temperature</a> == 'reduce-T' :
every 'nraise' steps the instantaneous temperature is
reduced by -<a href="#delta_t">delta_t</a> (i.e. <a href="#delta_t">delta_t</a> < 0 is added to T)
The instantaneous temperature is calculated at the end of
every ionic move and BEFORE rescaling. This is the temperature
reported in the main output.
For <a href="#delta_t">delta_t</a> < 0, the actual average rate of heating or cooling
should be roughly C*delta_t/(nraise*dt) (C=1 for an
ideal gas, C=0.5 for a harmonic solid, theorem of energy
equipartition between all quadratic degrees of freedom).
</pre></blockquote></td></tr>
</table>
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<a name="idm1006"></a><a name="nraise"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nraise</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if <a href="#ion_temperature">ion_temperature</a> == 'reduce-T' :
every <a href="#nraise">nraise</a> steps the instantaneous temperature is
reduced by -<a href="#delta_t">delta_t</a> (i.e. <a href="#delta_t">delta_t</a> is added to the temperature)
if <a href="#ion_temperature">ion_temperature</a> == 'rescale-v' :
every <a href="#nraise">nraise</a> steps the average temperature, computed from
the last <a href="#nraise">nraise</a> steps, is rescaled to <a href="#tempw">tempw</a>
if <a href="#ion_temperature">ion_temperature</a> == 'rescaling' and <a href="#calculation">calculation</a> == 'vc-md' :
every <a href="#nraise">nraise</a> steps the instantaneous temperature
is rescaled to <a href="#tempw">tempw</a>
if <a href="#ion_temperature">ion_temperature</a> == 'berendsen' :
the "rise time" parameter is given in units of the time step:
tau = nraise*dt, so dt/tau = 1/nraise
if <a href="#ion_temperature">ion_temperature</a> == 'andersen' :
the "collision frequency" parameter is given as nu=1/tau
defined above, so nu*dt = 1/nraise
if <a href="#ion_temperature">ion_temperature</a> == 'svr' :
the "characteristic time" of the thermostat is set to
tau = nraise*dt
</pre></blockquote></td></tr>
</table>
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<a name="idm1024"></a><a name="refold_pos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">refold_pos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
This keyword applies only in the case of molecular dynamics or
damped dynamics. If true the ions are refolded at each step into
the supercell.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b>
keywords used only in BFGS calculations
</b></p>
<a name="idm1029"></a><a name="upscale"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">upscale</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 100.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Max reduction factor for <a href="#conv_thr">conv_thr</a> during structural optimization
<a href="#conv_thr">conv_thr</a> is automatically reduced when the relaxation
approaches convergence so that forces are still accurate,
but <a href="#conv_thr">conv_thr</a> will not be reduced to less that <a href="#conv_thr">conv_thr</a> / <a href="#upscale">upscale</a>.
</pre></blockquote></td></tr>
</table>
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<a name="idm1037"></a><a name="bfgs_ndim"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">bfgs_ndim</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Number of old forces and displacements vectors used in the
PULAY mixing of the residual vectors obtained on the basis
of the inverse hessian matrix given by the BFGS algorithm.
When <a href="#bfgs_ndim">bfgs_ndim</a> = 1, the standard quasi-Newton BFGS method is
used.
(bfgs only)
</pre></blockquote></td></tr>
</table>
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<a name="idm1041"></a><a name="trust_radius_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trust_radius_max</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.8D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Maximum ionic displacement in the structural relaxation.
(bfgs only)
</pre></blockquote></td></tr>
</table>
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<a name="idm1044"></a><a name="trust_radius_min"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trust_radius_min</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D-3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Minimum ionic displacement in the structural relaxation
BFGS is reset when <a href="#trust_radius">trust_radius</a> < <a href="#trust_radius_min">trust_radius_min</a>.
(bfgs only)
</pre></blockquote></td></tr>
</table>
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<a name="idm1049"></a><a name="trust_radius_ini"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trust_radius_ini</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.5D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Initial ionic displacement in the structural relaxation.
(bfgs only)
</pre></blockquote></td></tr>
</table>
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<a name="idm1052"></a><a name="w_1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">w_1</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.01D0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#w_2">w_2</a></td>
</tr>
</table>
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<a name="idm1055"></a><a name="w_2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">w_2</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.5D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Parameters used in line search based on the Wolfe conditions.
(bfgs only)
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm1058"></a><a name="CELL"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>CELL</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<p><b>
input this namelist only if <a href="#calculation">calculation</a> == 'vc-relax' or 'vc-md'
</b></p>
<a name="idm1061"></a><a name="cell_dynamics"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">cell_dynamics</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specify the type of dynamics for the cell.
For different type of calculation different possibilities
are allowed and different default values apply:
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-relax' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'sd'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> steepest descent ( not implemented )
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'damp-pr'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'damp-w'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bfgs'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
BFGS quasi-newton algorithm <b>(default)</b>
<a href="#ion_dynamics">ion_dynamics</a> must be <b>'bfgs'</b> too
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
<b>CASE</b> ( <a href="#calculation">calculation</a> == 'vc-md' )
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'none'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'pr'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
(Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'w'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
(Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm1080"></a><a name="press"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">press</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Target pressure [KBar] in a variable-cell md or relaxation run.
</pre></blockquote></td></tr>
</table>
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<a name="idm1083"></a><a name="wmass"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wmass</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD;
0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Fictitious cell mass [amu] for variable-cell simulations
(both 'vc-md' and 'vc-relax')
</pre></blockquote></td></tr>
</table>
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<a name="idm1086"></a><a name="cell_factor"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">cell_factor</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 2.0 for variable-cell calculations, 1.0 otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used in the construction of the pseudopotential tables.
It should exceed the maximum linear contraction of the
cell during a simulation.
</pre></blockquote></td></tr>
</table>
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<a name="idm1089"></a><a name="press_conv_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">press_conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.5D0 Kbar
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Convergence threshold on the pressure for variable cell
relaxation ('vc-relax' : note that the other convergence
thresholds for ionic relaxation apply as well).
</pre></blockquote></td></tr>
</table>
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<a name="idm1092"></a><a name="cell_dofree"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">cell_dofree</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'all'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Select which of the cell parameters should be moved:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'all'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'ibrav'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved, but the lattice remains consistent with the initial ibrav choice
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'x'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the x component of axis 1 (v1_x) is moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'y'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the y component of axis 2 (v2_y) is moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'z'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the z component of axis 3 (v3_z) is moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'xy'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v2_y are moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'xz'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v3_z are moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'yz'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v2_y and v3_z are moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'xyz'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x, v2_y, v3_z are moved
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'shape'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles, keeping the volume fixed
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'volume'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'2Dxy'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only x and y components are allowed to change
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'2Dshape'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> as above, keeping the area in xy plane fixed
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'epitaxial_ab'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 2 while allowing axis 3 to move
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'epitaxial_ac'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 3 while allowing axis 2 to move
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'epitaxial_bc'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 2 and 3 while allowing axis 1 to move
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
BEWARE: if axis are not orthogonal, some of these options do not
work (symmetry is broken). If you are not happy with them,
edit subroutine init_dofree in file Modules/cell_base.f90
</pre>
</blockquote></td></tr>
</table>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm1113"></a><a name="ATOMIC_SPECIES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_SPECIES</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ATOMIC_SPECIES </b><br><div class="syntax">
<a name="idm1115"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1117">X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1119">Mass_X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1121">PseudoPot_X(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1117">X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1119">Mass_X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1121">PseudoPot_X(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1117">X(ntyp)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1119">Mass_X(ntyp)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1121">PseudoPot_X(ntyp)</a></i> </td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="X"><a name="idm1117">X</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
label of the atom. Acceptable syntax:
chemical symbol X (1 or 2 characters, case-insensitive)
or chemical symbol plus a number or a letter, as in
"Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h;
max total length cannot exceed 3 characters)
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="Mass_X"><a name="idm1119">Mass_X</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
mass of the atomic species [amu: mass of C = 12]
Used only when performing Molecular Dynamics run
or structural optimization runs using Damped MD.
Not actually used in all other cases (but stored
in data files, so phonon calculations will use
these values unless other values are provided)
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="PseudoPot_X"><a name="idm1121">PseudoPot_X</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
File containing PP for this species.
The pseudopotential file is assumed to be in the new UPF format.
If it doesn't work, the pseudopotential format is determined by
the file name:
*.vdb or *.van Vanderbilt US pseudopotential code
*.RRKJ3 Andrea Dal Corso's code (old format)
none of the above old PWscf norm-conserving format
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1123"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>calculation == 'bands' OR calculation == 'nscf'</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><pre>
Specified atomic positions will be IGNORED and those from the
previous scf calculation will be used instead !!!
</pre></p>
</td></tr></table></blockquote>
<b>ELSE </b><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg
} </b><br><div class="syntax">
<a name="idm1141"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1143">X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1148">x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1149">y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1150">z(1)</a></i> </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1155">if_pos(1)(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1156">if_pos(2)(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1157">if_pos(3)(1)</a></i> </td>
<td> } </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1143">X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1148">x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1149">y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1150">z(2)</a></i> </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1155">if_pos(1)(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1156">if_pos(2)(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1157">if_pos(3)(2)</a></i> </td>
<td> } </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1143">X(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1148">x(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1149">y(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1150">z(nat)</a></i> </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1155">if_pos(1)(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1156">if_pos(2)(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1157">if_pos(3)(nat)</a></i> </td>
<td> } </td>
</tr>
</table>
</div>
</blockquote>
</td></tr></table></blockquote>
</td></tr></table></td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm1124"></a><a name="atompos_unit"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
<span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span>
</th>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> (DEPRECATED) alat
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Units for ATOMIC_POSITIONS:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">alat</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic positions are in cartesian coordinates, in
units of the lattice parameter (either celldm(1)
or A). If no option is specified, 'alat' is assumed;
not specifying units is DEPRECATED and will no
longer be allowed in the future
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">bohr</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic positions are in cartesian coordinate,
in atomic units (i.e. Bohr radii)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">angstrom</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic positions are in cartesian coordinates, in Angstrom
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">crystal</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic positions are in crystal coordinates, i.e.
in relative coordinates of the primitive lattice
vectors as defined either in card <a href="#CELL_PARAMETERS">CELL_PARAMETERS</a>
or via the ibrav + celldm / a,b,c... variables
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">crystal_sg</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
atomic positions are in crystal coordinates, i.e.
in relative coordinates of the primitive lattice.
This option differs from the previous one because
in this case only the symmetry inequivalent atoms
are given. The variable <a href="#space_group">space_group</a> must indicate
the space group number used to find the symmetry
equivalent atoms. The other variables that control
this option are uniqueb, origin_choice, and
rhombohedral.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="X"><a name="idm1143">X</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in <a href="#ATOMIC_SPECIES">ATOMIC_SPECIES</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="x"><a name="idm1148">x</a></a>, <a name="y"><a name="idm1149">y</a></a>, <a name="z"><a name="idm1150">z</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
atomic positions
NOTE: each atomic coordinate can also be specified as a simple algebraic expression.
To be interpreted correctly expression must NOT contain any blank
space and must NOT start with a "+" sign. The available expressions are:
+ (plus), - (minus), / (division), * (multiplication), ^ (power)
All numerical constants included are considered as double-precision numbers;
i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
not available, although sqrt can be replaced with ^(1/2).
Example:
C 1/3 1/2*3^(-1/2) 0
is equivalent to
C 0.333333 0.288675 0.000000
Please note that this feature is NOT supported by XCrysDen (which will
display a wrong structure, or nothing at all).
When atomic positions are of type crystal_sg coordinates can be given
in the following four forms (Wyckoff positions):
C 1a
C 8g x
C 24m x y
C 48n x y z
The first form must be used when the Wyckoff letter determines uniquely
all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3
coordinates respectively are needed.
The forms:
C 8g x x x
C 24m x x y
are not allowed, but
C x x x
C x x y
C x y z
are correct.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="if_pos(1)"><a name="idm1155">if_pos(1)</a></a>, <a name="if_pos(2)"><a name="idm1156">if_pos(2)</a></a>, <a name="if_pos(3)"><a name="idm1157">if_pos(3)</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
component i of the force for this atom is multiplied by if_pos(i),
which must be either 0 or 1. Used to keep selected atoms and/or
selected components fixed in MD dynamics or
structural optimization run.
With crystal_sg atomic coordinates the constraints are copied in all equivalent
atoms.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1158"></a><a name="K_POINTS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">K_POINTS</span> { <span class="flag">tpiba</span> | <span class="flag">automatic</span> | <span class="flag">crystal</span> | <span class="flag">gamma</span> | <span class="flag">tpiba_b</span> | <span class="flag">crystal_b</span> | <span class="flag">tpiba_c</span> | <span class="flag">crystal_c</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c </b><br><div class="syntax">
<i><a href="#idm1177">nks</a></i> <br><a name="idm1179"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1182">xk_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1183">xk_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1184">xk_z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1185">wk(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1182">xk_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1183">xk_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1184">xk_z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1185">wk(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1182">xk_x(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1183">xk_y(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1184">xk_z(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1185">wk(nks)</a></i> </td>
</tr>
</table>
</div>
</blockquote>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>automatic</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">K_POINTS automatic</b><br><div class="syntax">
<i><a href="#idm1191">nk1</a></i> <i><a href="#idm1192">nk2</a></i> <i><a href="#idm1193">nk3</a></i> <i><a href="#idm1196">sk1</a></i> <i><a href="#idm1197">sk2</a></i> <i><a href="#idm1198">sk3</a></i> <br>
</div>
</blockquote>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>gamma</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">K_POINTS gamma</b><br><div class="syntax"></div>
</blockquote>
</td></tr></table></blockquote>
</td></tr></table></td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm1159"></a><a name="kpoint_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
<span class="flag">tpiba</span> | <span class="flag">automatic</span> | <span class="flag">crystal</span> | <span class="flag">gamma</span> | <span class="flag">tpiba_b</span> | <span class="flag">crystal_b</span> | <span class="flag">tpiba_c</span> | <span class="flag">crystal_c</span>
</th>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> tbipa
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
K_POINTS options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">tpiba</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
read k-points in cartesian coordinates,
in units of 2 pi/a (default)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">automatic</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
automatically generated uniform grid of k-points, i.e,
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.
nk1, nk2, nk3 as in Monkhorst-Pack grids
k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced
by half a grid step in the corresponding direction )
BEWARE: only grids having the full symmetry of the crystal
work with tetrahedra. Some grids with offset may not work.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">crystal</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
read k-points in crystal coordinates, i.e. in relative
coordinates of the reciprocal lattice vectors
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">gamma</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
use k = 0 (no need to list k-point specifications after card)
In this case wavefunctions can be chosen as real,
and specialized subroutines optimized for calculations
at the gamma point are used (memory and cpu requirements
are reduced by approximately one half).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">tpiba_b</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Used for band-structure plots.
See Doc/brillouin_zones.pdf for usage of BZ labels;
otherwise, k-points are in units of 2 pi/a.
nks points specify nks-1 lines in reciprocal space.
Every couple of points identifies the initial and
final point of a line. pw.x generates N intermediate
points of the line where N is the weight of the first point.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">crystal_b</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
As tpiba_b, but k-points are in crystal coordinates.
See Doc/brillouin_zones.pdf for usage of BZ labels.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">tpiba_c</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Used for band-structure contour plots.
k-points are in units of 2 <i>pi/a.</i> nks must be 3.
3 k-points k_0, k_1, and k_2 specify a rectangle
in reciprocal space of vertices k_0, k_1, k_2,
k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
\beta (k_2-k_0) with 0 <\alpha,\beta < 1.
The code produces a uniform mesh n1 x n2
k points in this rectangle. n1 and n2 are
the weights of k_1 and k_2. The weight of k_0
is not used.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">crystal_c</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
As tpiba_c, but k-points are in crystal coordinates.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm1177"></a><a name="nks"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nks</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Number of supplied special k-points.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="xk_x"><a name="idm1182">xk_x</a></a>, <a name="xk_y"><a name="idm1183">xk_y</a></a>, <a name="xk_z"><a name="idm1184">xk_z</a></a>, <a name="wk"><a name="idm1185">wk</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
(IBZ) of the lattice (with all symmetries) and weights (wk)
See the literature for lists of special points and
the corresponding weights.
If the symmetry is lower than the full symmetry
of the lattice, additional points with appropriate
weights are generated. Notice that such procedure
assumes that ONLY k-points in the IBZ are provided in input
In a non-scf calculation, weights do not affect the results.
If you just need eigenvalues and eigenvectors (for instance,
for a band-structure plot), weights can be set to any value
(for instance all equal to 1).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm1191"></a><a name="nk1"></a>nk1, <a name="idm1192"></a><a name="nk2"></a>nk2, <a name="idm1193"></a><a name="nk3"></a>nk3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
These parameters specify the k-point grid
(nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm1196"></a><a name="sk1"></a>sk1, <a name="idm1197"></a><a name="sk2"></a>sk2, <a name="idm1198"></a><a name="sk3"></a>sk3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The grid offsets; sk1, sk2, sk3 must be
0 ( no offset ) or 1 ( grid displaced by
half a grid step in the corresponding direction ).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1202"></a><a name="ADDITIONAL_K_POINTS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ADDITIONAL_K_POINTS</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td>
<p><b>
Optional card. Adds a list of k-points with zero weight, after those used for the scf calculation.
When doing an EXX calculation and nq1x, nq2x or nq3x are different from one, also include the
required k+q points. The main use of this card is do band plots with EXX.
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ADDITIONAL_K_POINTS </b><br><div class="syntax"></div>
</blockquote>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm1206"></a><a name="CELL_PARAMETERS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">CELL_PARAMETERS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b>
Optional card, needed only if <a href="#ibrav">ibrav</a> == 0 is specified, ignored otherwise !
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">CELL_PARAMETERS { alat | bohr | angstrom
} </b><br><div class="syntax">
<a name="idm1218"></a><table>
<tr>
<td align="right" style="white-space:nowrap"></td>
<td> <i><a href="#idm1222">v1(1)</a></i> </td>
<td> <i><a href="#idm1222">v1(2)</a></i> </td>
<td> <i><a href="#idm1222">v1(3)</a></i> </td>
<td align="left" style="white-space:nowrap"></td>
</tr>
<tr>
<td align="right" style="white-space:nowrap"></td>
<td> <i><a href="#idm1223">v2(1)</a></i> </td>
<td> <i><a href="#idm1223">v2(2)</a></i> </td>
<td> <i><a href="#idm1223">v2(3)</a></i> </td>
<td align="left" style="white-space:nowrap"></td>
</tr>
<tr>
<td align="right" style="white-space:nowrap"></td>
<td> <i><a href="#idm1224">v3(1)</a></i> </td>
<td> <i><a href="#idm1224">v3(2)</a></i> </td>
<td> <i><a href="#idm1224">v3(3)</a></i> </td>
<td align="left" style="white-space:nowrap"></td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm1207"></a><a name="lattice_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "><i>Card's options:</i></th>
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">
<span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span>
</th>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Unit for lattice vectors; options are:
<b>'bohr'</b> / <b>'angstrom':</b>
lattice vectors in bohr-radii / angstrom.
In this case the lattice parameter alat = sqrt(v1*v1).
<b>'alat'</b> / nothing specified:
lattice vectors in units of the lattice parameter (either
<a href="#celldm">celldm</a>(1) or <a href="#A">A</a>). Not specifying units is DEPRECATED
and will not be allowed in the future.
If neither unit nor lattice parameter are specified,
'bohr' is assumed - DEPRECATED, will no longer be allowed
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="v1"><a name="idm1222">v1</a></a>, <a name="v2"><a name="idm1223">v2</a></a>, <a name="v3"><a name="idm1224">v3</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Crystal lattice vectors (in cartesian axis):
v1(1) v1(2) v1(3) ... 1st lattice vector
v2(1) v2(2) v2(3) ... 2nd lattice vector
v3(1) v3(2) v3(3) ... 3rd lattice vector
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1225"></a><a name="CONSTRAINTS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">CONSTRAINTS</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b>
Optional card, used for constrained dynamics or constrained optimisations
(only if <a href="#ion_dynamics">ion_dynamics</a>=='damp' or 'verlet', variable-cell excepted)
</b></p>
<p><pre>
When this card is present the SHAKE algorithm is automatically used.
</pre></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">CONSTRAINTS </b><br><div class="syntax">
<i><a href="#idm1231">nconstr</a></i> { <i><a href="#idm1234">constr_tol</a></i> } <br><a name="idm1236"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1238">constr_type(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1249">constr(1)(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1250">constr(2)(1)</a></i> </td>
<td> [ </td>
<td style="white-space:nowrap"> <i>constr(3)(1)
</i> </td>
<td style="white-space:nowrap"> <i>constr(4)(1)
</i> </td>
<td> ] </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1274">constr_target(1)</a></i> </td>
<td> } </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1238">constr_type(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1249">constr(1)(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1250">constr(2)(2)</a></i> </td>
<td> [ </td>
<td style="white-space:nowrap"> <i>constr(3)(2)
</i> </td>
<td style="white-space:nowrap"> <i>constr(4)(2)
</i> </td>
<td> ] </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1274">constr_target(2)</a></i> </td>
<td> } </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1238">constr_type(nconstr)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1249">constr(1)(nconstr)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1250">constr(2)(nconstr)</a></i> </td>
<td> [ </td>
<td style="white-space:nowrap"> <i>constr(3)(nconstr)
</i> </td>
<td style="white-space:nowrap"> <i>constr(4)(nconstr)
</i> </td>
<td> ] </td>
<td> { </td>
<td style="white-space:nowrap"> <i><a href="#idm1274">constr_target(nconstr)</a></i> </td>
<td> } </td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm1231"></a><a name="nconstr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nconstr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Number of constraints.
</pre></blockquote></td></tr>
</table>
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<a name="idm1234"></a><a name="constr_tol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">constr_tol</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Tolerance for keeping the constraints satisfied.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="constr_type"><a name="idm1238">constr_type</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Type of constraint :
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'type_coord'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on global coordination-number, i.e. the
average number of atoms of type B surrounding the
atoms of type A. The coordination is defined by
using a Fermi-Dirac.
(four indexes must be specified).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'atom_coord'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on local coordination-number, i.e. the
average number of atoms of type A surrounding a
specific atom. The coordination is defined by
using a Fermi-Dirac.
(four indexes must be specified).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'distance'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on interatomic distance
(two atom indexes must be specified).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'planar_angle'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on planar angle
(three atom indexes must be specified).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'torsional_angle'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on torsional angle
(four atom indexes must be specified).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bennett_proj'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
constraint on the projection onto a given direction
of the vector defined by the position of one atom
minus the center of mass of the others.
G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
<a href="http://dx.doi.org/10.1016/j.jnucmat.2010.06.001">doi:10.1016/j.jnucmat.2010.06.001</a>
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="constr(1)"><a name="idm1249">constr(1)</a></a>, <a name="constr(2)"><a name="idm1250">constr(2)</a></a>, <a name="constr(3)"><a name="idm1252">constr(3)</a></a>, <a name="constr(4)"><a name="idm1253">constr(4)</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; "></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
These variables have different meanings for different constraint types:
<b>'type_coord'</b> :
<i>constr(1)</i> is the first index of the atomic type involved
<i>constr(2)</i> is the second index of the atomic type involved
<i>constr(3)</i> is the cut-off radius for estimating the coordination
<i>constr(4)</i> is a smoothing parameter
<b>'atom_coord'</b> :
<i>constr(1)</i> is the atom index of the atom with constrained coordination
<i>constr(2)</i> is the index of the atomic type involved in the coordination
<i>constr(3)</i> is the cut-off radius for estimating the coordination
<i>constr(4)</i> is a smoothing parameter
<b>'distance'</b> :
atoms indices object of the constraint, as they appear in
the <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card
<b>'planar_angle',</b> <b>'torsional_angle'</b> :
atoms indices object of the constraint, as they appear in the
<a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card (beware the order)
<b>'bennett_proj'</b> :
<i>constr(1)</i> is the index of the atom whose position is constrained.
<i>constr(2:4)</i> are the three coordinates of the vector that specifies
the constraint direction.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="constr_target"><a name="idm1274">constr_target</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Target for the constrain ( angles are specified in degrees ).
This variable is optional.
</pre></blockquote></td></tr>
</table>
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</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1276"></a><a name="OCCUPATIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">OCCUPATIONS</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b> Optional card, used only if <a href="#occupations">occupations</a> == 'from_input', ignored otherwise !
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">OCCUPATIONS </b><br><div class="syntax">
<a name="idm1280"></a><table>
<tr>
<td align="right" style="white-space:nowrap"></td>
<td> <i><a href="#idm1282">f_inp1(1)</a></i> </td>
<td> <i><a href="#idm1282">f_inp1(2)</a></i> </td>
<td> . . .</td>
<td> <i><a href="#idm1282">f_inp1(nbnd)</a></i> </td>
<td align="left" style="white-space:nowrap"></td>
</tr>
<tr>
<td align="right" style="white-space:nowrap">[ </td>
<td> <i><a href="#idm1285">f_inp2(1)</a></i> </td>
<td> <i><a href="#idm1285">f_inp2(2)</a></i> </td>
<td> . . .</td>
<td> <i><a href="#idm1285">f_inp2(nbnd)</a></i> </td>
<td align="left" style="white-space:nowrap"> ]</td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="f_inp1"><a name="idm1282">f_inp1</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Occupations of individual states (MAX 10 PER ROW).
For spin-polarized calculations, these are majority spin states.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="f_inp2"><a name="idm1285">f_inp2</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Occupations of minority spin states (MAX 10 PER ROW)
To be specified only for spin-polarized calculations.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1287"></a><a name="ATOMIC_VELOCITIES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_VELOCITIES</span> { <span class="flag">a.u</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b>
Optional card, reads velocities from standard input
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ATOMIC_VELOCITIES { a.u
} </b><br><div class="syntax">
<a name="idm1292"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1294">V(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1298">vx(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1299">vy(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1300">vz(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1294">V(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1298">vx(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1299">vy(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1300">vz(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1294">V(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1298">vx(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1299">vy(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1300">vz(nat)</a></i> </td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="V"><a name="idm1294">V</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in ATOMIC_SPECIES
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="vx"><a name="idm1298">vx</a></a>, <a name="vy"><a name="idm1299">vy</a></a>, <a name="vz"><a name="idm1300">vz</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> atomic velocities along x y and z direction
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm1301"></a><a name="ATOMIC_FORCES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_FORCES</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b> Optional card used to specify external forces acting on atoms.
</b></p>
<p><pre>
BEWARE: if the sum of external forces is not zero, the center of mass of
the system will move
</pre></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ATOMIC_FORCES </b><br><div class="syntax">
<a name="idm1305"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1307">X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1312">fx(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1313">fy(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1314">fz(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1307">X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1312">fx(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1313">fy(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1314">fz(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm1307">X(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1312">fx(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1313">fy(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm1314">fz(nat)</a></i> </td>
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<h3>Description of items:</h3>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="X"><a name="idm1307">X</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> label of the atom as specified in <a href="#ATOMIC_SPECIES">ATOMIC_SPECIES</a>
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<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="fx"><a name="idm1312">fx</a></a>, <a name="fy"><a name="idm1313">fy</a></a>, <a name="fz"><a name="idm1314">fz</a></a>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
external force on atom X (cartesian components, Ry/a.u. units)
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This file has been created by helpdoc utility on Wed Dec 02 08:04:48 CET 2020.
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