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I think i've implemented wannier calculations
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louisponet committed Oct 17, 2017
1 parent 4569bf9 commit 6dca0fe
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61 changes: 61 additions & 0 deletions assets/inputs/test_job/bands.in
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!Generated from DFTools at 2017-10-17T18:03:22.463
&ions
ion_dynamics = 'bfgs'
/

&control
prefix = 'pwo'
verbosity = 'high'
calculation = 'bands'
outdir = './'
pseudo_dir = './'
disk_io = 'low'
restart_mode = 'from_scratch'
/

&cell
cell_dynamics = 'bfgs'
press = 0
/

&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
/

&electrons
mixing_beta = 0.3
conv_thr = 1.0e-8
mixing_mode = 'plain'
diagonalization = 'david'
/

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

CELL_PARAMETERS (bohr)
-6.686168 0.0 4.5543137
-6.686168 3.9441514 -2.2771568
-6.686168 -3.9441514 -2.2771568

ATOMIC_POSITIONS (crystal)
Te 0.52325284 0.52325284 0.52325284
Ge -0.002252856 -0.002252856 -0.002252856

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
17 changes: 17 additions & 0 deletions assets/inputs/test_job/job.tt
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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

module load open-mpi/gcc/1.10.2
module load mkl/2016.1.056

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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