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WSe2_3x3.scf.in
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WSe2_3x3.scf.in
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&control
calculation = 'scf',
prefix = 'Si_exc1',
outdir = './out/'
pseudo_dir = './pseudo'
/
&SYSTEM
a = 9.57672e+00
c = 1.33783e+01
degauss = 1.00000e-02
ecutrho = 4.23668e+02
ecutwfc = 4.70743e+01
ibrav = 4
nat = 54
nspin = 1
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 2.00000e-01
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {gamma}
ATOMIC_SPECIES
Sn 118.71000 Sn.pbe-dn-rrkjus_psl.1.0.0.UPF
Se 78.96000 Se.pbe-n-rrkjus_psl.1.0.0.UPF
W 183.84000 W.pbe-nsp-van.UPF
ATOMIC_POSITIONS {angstrom}
Sn 0.000000 1.843038 10.033721
Sn -1.596119 4.607597 10.033721
Sn -3.192238 7.372157 10.033721
Sn 3.192238 1.843038 10.033721
Sn 1.596119 4.607597 10.033721
Sn 0.000000 7.372157 10.033721
Sn 6.384477 1.843038 10.033721
Sn 4.788358 4.607597 10.033721
Sn 3.192238 7.372157 10.033721
Se 1.596118 0.921519 8.469557
Se -0.000002 3.686078 8.469557
Se -1.596121 6.450638 8.469557
Se 4.788356 0.921519 8.469557
Se 3.192237 3.686078 8.469557
Se 1.596118 6.450638 8.469557
Se 7.980594 0.921519 8.469557
Se 6.384475 3.686078 8.469557
Se 4.788356 6.450638 8.469557
Se 0.000000 1.843038 4.908737
Se -1.596119 4.607597 4.908737
Se -3.192238 7.372157 4.908737
Se 3.192238 1.843038 4.908737
Se 1.596119 4.607597 4.908737
Se 0.000000 7.372157 4.908737
Se 6.384477 1.843038 4.908737
Se 4.788358 4.607597 4.908737
Se 3.192238 7.372157 4.908737
Se 1.596118 0.921519 11.597884
Se -0.000002 3.686078 11.597884
Se -1.596121 6.450638 11.597884
Se 4.788356 0.921519 11.597884
Se 3.192237 3.686078 11.597884
Se 1.596118 6.450638 11.597884
Se 7.980594 0.921519 11.597884
Se 6.384475 3.686078 11.597884
Se 4.788356 6.450638 11.597884
Se 0.000000 1.843038 1.780410
Se -1.596119 4.607597 1.780410
Se -3.192238 7.372157 1.780410
Se 3.192238 1.843038 1.780410
Se 1.596119 4.607597 1.780410
Se 0.000000 7.372157 1.780410
Se 6.384477 1.843038 1.780410
Se 4.788358 4.607597 1.780410
Se 3.192238 7.372157 1.780410
W 1.596118 0.921519 3.344574
W -0.000002 3.686078 3.344574
W -1.596121 6.450638 3.344574
W 4.788356 0.921519 3.344574
W 3.192237 3.686078 3.344574
W 1.596118 6.450638 3.344574
W 7.980594 0.921519 3.344574
W 6.384475 3.686078 3.344574
W 4.788356 6.450638 3.344574