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<H2><A NAME="SECTION00021000000000000000">
1.1 What can <TT>PWscf</TT> do</A>
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<P>
<TT>PWscf</TT> performs many different kinds of
self-consistent calculations of electronic-structure
properties within
Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials (PP).
In particular:
<UL>
<LI>ground-state energy and one-electron (Kohn-Sham) orbitals;
</LI>
<LI>atomic forces, stresses, and structural optimization;
</LI>
<LI>molecular dynamics on the ground-state Born-Oppenheimer surface, also with variable cell;
</LI>
<LI>macroscopic polarization and finite electric fields via
the modern theory of polarization (Berry Phases).
</LI>
<LI>the modern theory of polarization (Berry Phases).
</LI>
<LI>modern theory of orbital magnetization.
</LI>
<LI>free-energy surface calculation at fixed cell through meta-dynamics, if patched with PLUMED.
</LI>
</UL>
All of the above works for both insulators and metals,
in any crystal structure, for many exchange-correlation (XC) functionals
(including spin polarization, DFT+U, nonlocal VdW functional,
hybrid functionals), for
norm-conserving (Hamann-Schluter-Chiang) PPs (NCPPs) in
separable form or Ultrasoft (Vanderbilt) PPs (USPPs)
or Projector Augmented Waves (PAW) method.
Noncollinear magnetism and spin-orbit interactions
are also implemented. An implementation of finite electric
fields with a sawtooth potential in a supercell is also available.
Please note that NEB calculations are no longer performed by <TT>pw.x</TT>,
but are instead carried out by <TT>neb.x</TT> (see main user guide),
a dedicated code for path optimization which can use <TT>PWscf</TT> as
computational engine.
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<ADDRESS>
paolo giannozzi
2014-05-28
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