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|
&CONTROL
calculation = 'cp-wf',
title = "(H2O)32 Molecule: CP electron minimization with Wannier (PBE0)",
restart_mode = "from_scratch",
pseudo_dir = './',
outdir = './',
prefix = "water",
nstep = 220,
iprint = 100,
isave = 100,
dt = 4.D0,
ekin_conv_thr = 1.D-5,
etot_conv_thr = 1.D-5,
/
&SYSTEM
ibrav = 1,
celldm(1) = 18.6655,
nat = 96,
ntyp = 2,
ecutwfc = 85.D0,
input_dft = 'PBE0', ! exx related optional
/
&ELECTRONS
emass = 400.D0,
emass_cutoff = 3.D0,
ortho_eps = 1.D-8,
ortho_max = 300,
electron_dynamics = "damp",
electron_damping = 0.1D0,
/
&IONS
ion_dynamics = "none",
/
&WANNIER
nit = 60,
calwf = 3,
tolw = 1.D-6,
nsteps = 20,
adapt = .FALSE.
wfdt = 4.D0,
wf_q = 500,
wf_friction = 0.3D0,
exx_neigh = 60, ! exx related optional
exx_dis_cutoff = 8.0D0, ! exx related optional
exx_ps_rcut_self = 6.0D0, ! exx related optional
exx_ps_rcut_pair = 5.0D0, ! exx related optional
exx_me_rcut_self = 9.3D0, ! exx related optional
exx_me_rcut_pair = 7.0D0, ! exx related optional
exx_poisson_eps = 1.D-6, ! exx related optional
/
ATOMIC_SPECIES
O 16.0D0 O_HSCV_PBE-1.0.UPF
H 2.0D0 H_HSCV_PBE-1.0.UPF
ATOMIC_POSITIONS {bohr}
O 16.115500 -21.906700 97.672200
O 11.535400 -10.947300 92.713400
O 22.991200 -32.624600 80.239500
O 7.112770 -28.170900 92.139600
O 9.498750 -20.522900 94.523300
O 16.614700 -17.437400 86.715700
O -0.250940 -32.047100 93.581100
O 17.469200 -24.812800 91.772600
O 9.524150 -34.655800 88.823200
O 8.646670 -23.127000 80.473000
O 3.661560 -29.162100 95.102700
O 20.994300 -22.003300 94.398000
O 13.729200 -21.798100 86.691800
O 15.328800 -31.839300 89.628700
O 4.948030 -32.134500 86.140100
O 19.106100 -28.885300 88.403200
O 5.670910 -20.621000 91.015300
O 12.086300 -41.887700 91.442500
O 12.404700 -26.504100 97.555400
O 10.641400 -15.725800 76.697100
O 10.104400 -19.437800 83.896400
O 16.785300 -25.509200 85.375900
O 17.737300 -33.450200 82.239200
O 8.784620 -34.029400 81.163300
O 20.335500 -22.655000 102.239000
O 14.653500 -29.344700 101.390000
O 3.948620 -24.674200 98.203400
O 2.253850 -34.988000 89.772700
O 24.790200 -21.673500 86.279900
O 15.698800 -16.475400 96.577500
O 26.331200 -26.456600 86.658800
O 10.426000 -30.654900 84.468000
H 16.323000 -22.057300 99.444200
H 17.805500 -22.052000 96.880900
H 11.264800 -12.795200 93.484300
H 12.783800 -11.097400 91.358800
H 22.615100 -31.097300 78.995100
H 21.289700 -33.353500 80.136300
H 8.874440 -28.650000 92.204500
H 6.738120 -27.809200 90.354400
H 11.025500 -21.181700 93.585400
H 10.053800 -18.739800 94.771200
H 17.089900 -16.687100 85.066300
H 18.243400 -17.453800 87.831500
H 0.771254 -33.440800 92.850400
H -1.344430 -31.981600 92.151100
H 17.976600 -26.316900 90.895600
H 15.696700 -24.455100 91.412200
H 9.276290 -36.419400 88.523400
H 8.937950 -34.298700 90.486600
H 8.959260 -22.445900 78.616300
H 9.674190 -24.695100 80.326400
H 2.242770 -29.899100 94.126800
H 4.886080 -28.868000 93.774200
H 19.714200 -22.948700 93.611500
H 21.652000 -22.956400 95.845600
H 12.531000 -20.831800 85.599700
H 14.986200 -20.438000 86.854800
H 16.764800 -30.766000 89.014600
H 15.479200 -33.493700 88.721100
H 4.740850 -32.317400 84.322400
H 6.658540 -32.636600 86.497100
H 20.699400 -29.497400 87.624300
H 18.241900 -27.830000 87.234100
H 6.948440 -20.535300 92.366100
H 4.306240 -21.416800 92.137900
H 12.502400 -41.428400 89.550100
H 10.920200 -43.186800 91.345800
H 13.457900 -25.121800 96.981100
H 11.911800 -27.632200 96.098200
H 9.866910 -15.303500 78.580700
H 12.517400 -15.986700 76.917000
H 9.713850 -17.788500 83.136700
H 9.478480 -20.537700 82.608900
H 18.229500 -24.517200 84.674900
H 15.538000 -24.205700 85.935800
H 16.676500 -32.031400 82.501200
H 16.892700 -34.270500 80.756400
H 6.953730 -33.709700 80.944500
H 9.148410 -32.575400 82.290700
H 21.725900 -22.265600 103.388000
H 21.125900 -23.441700 100.747000
H 14.257300 -28.577300 99.627300
H 15.161200 -27.788000 102.229000
H 5.692090 -24.652400 98.808100
H 3.351460 -26.335500 97.706200
H 3.446270 -36.127900 90.536800
H 3.289630 -34.010300 88.610200
H 26.192100 -20.735400 85.692000
H 24.818900 -21.432700 88.079500
H 16.879000 -15.631100 95.272300
H 15.867200 -18.318100 96.720300
H 25.902300 -24.719700 86.187200
H 27.198800 -27.406300 85.341600
H 10.923400 -31.391500 86.097500
H 12.225900 -30.308000 83.613300
|
