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I think i've implemented wannier calculations
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!Generated from DFTools at 2017-10-17T18:03:22.463 | ||
&ions | ||
ion_dynamics = 'bfgs' | ||
/ | ||
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&control | ||
prefix = 'pwo' | ||
verbosity = 'high' | ||
calculation = 'bands' | ||
outdir = './' | ||
pseudo_dir = './' | ||
disk_io = 'low' | ||
restart_mode = 'from_scratch' | ||
/ | ||
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&cell | ||
cell_dynamics = 'bfgs' | ||
press = 0 | ||
/ | ||
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&system | ||
ecutwfc = 28 | ||
occupations = 'smearing' | ||
nbnd = 48 | ||
nosym = true | ||
ntyp = 2 | ||
smearing = 'cold' | ||
ibrav = 0 | ||
degauss = 0.01 | ||
lspinorb = true | ||
starting_magnetization(2) = -1.0e-6 | ||
ecutrho = 250 | ||
noncolin = true | ||
nat = 2 | ||
/ | ||
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&electrons | ||
mixing_beta = 0.3 | ||
conv_thr = 1.0e-8 | ||
mixing_mode = 'plain' | ||
diagonalization = 'david' | ||
/ | ||
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ATOMIC_SPECIES | ||
Te 127.6 Te.rel-pbesol-dn-kjpaw_psl.0.2.2.UPF | ||
Ge 72.64 Ge.rel-pbesol-dn-kjpaw_psl.0.2.2.UPF | ||
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CELL_PARAMETERS (bohr) | ||
-6.686168 0.0 4.5543137 | ||
-6.686168 3.9441514 -2.2771568 | ||
-6.686168 -3.9441514 -2.2771568 | ||
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ATOMIC_POSITIONS (crystal) | ||
Te 0.52325284 0.52325284 0.52325284 | ||
Ge -0.002252856 -0.002252856 -0.002252856 | ||
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K_POINTS (crystal_b) | ||
3 | ||
0.5 1.0 0.0 100 | ||
0.5 0.5 0.5 100 | ||
0.25 1.0 0.25 1 |
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#!/bin/bash | ||
#SBATCH -N 1 | ||
#SBATCH --ntasks-per-node=24 | ||
#SBATCH --time=24:00:00 | ||
#SBATCH -J test_job | ||
#SBATCH -p defpart | ||
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module load open-mpi/gcc/1.10.2 | ||
module load mkl/2016.1.056 | ||
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mpirun -np 24 ~/bin/pw.x <scf.in> scf.out | ||
mpirun -np 24 ~/bin/pw.x <nscf.in> nscf.out | ||
mpirun -np 24 ~/bin/pw.x <bands.in> bands.out | ||
mpirun -np 24 ~/bin/projwfc.x <projwfc.in> projwfc.out | ||
wannier90.x -pp wan | ||
mpirun -np 24 pw2wannier90.x <pw2wan.in> pw2wan.out | ||
wannier90.x wan |
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