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12979 #12

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78 changes: 78 additions & 0 deletions 12979/12979.in
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Original file line number Diff line number Diff line change
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&CONTROL
calculation = 'relax'
etot_conv_thr = 2.4000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = '../out/'
prefix = 'aiida'
pseudo_dir = '../pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.8000000000d+02
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 24
nosym = .false.
nspin = 2
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 3.5714285714d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 1.0000000000d-01
starting_magnetization(4) = 3.5714285714d-01
/
&ELECTRONS
conv_thr = 4.8000000000d-09
electron_maxstep = 150
mixing_beta = 4.0000000000d-01
startingpot = 'file'
startingwfc = 'file'
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press_conv_thr= 0.05
cell_dofree = 'all'
/
ATOMIC_SPECIES
Cr 51.9961 cr_pbesol_v1.5.uspp.F.UPF
N 14.0067 N.pbesol-theos.UPF
S 32.065 s_pbesol_v1.4.uspp.F.UPF
W 183.84 w_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cr 0.0000000000 0.0000000000 0.0000000000
Cr 0.0000000000 0.0000000000 0.2953210000
Cr -0.0000000000 0.5000000000 0.1476600000
Cr 0.5000000000 0.0000000000 0.1476600000
Cr 0.5000000000 0.5000000000 0.0000000000
Cr 0.5000000000 0.5000000000 0.2953210000
N -0.0000000000 0.5000000000 0.0000000000
N -0.0000000000 0.5000000000 0.2953210000
N 0.0000000000 0.0000000000 0.1476600000
N 0.5000000000 0.5000000000 0.1476600000
N 0.5000000000 0.0000000000 0.0000000000
N 0.5000000000 0.0000000000 0.2953210000
W 0.1666670000 0.3333330000 0.6514460000
W 0.1666670000 0.8333330000 0.6514460000
W 0.6666670000 0.3333330000 0.6514460000
W 0.6666670000 0.8333330000 0.6514460000
S 0.3333330000 0.1666670000 0.5415210000
S 0.3333330000 0.6666670000 0.5415210000
S 0.8333330000 0.1666670000 0.5415210000
S 0.8333330000 0.6666670000 0.5415210000
S 0.3333330000 0.1666670000 0.7613700000
S 0.3333330000 0.6666670000 0.7613700000
S 0.8333330000 0.1666670000 0.7613700000
S 0.8333330000 0.6666670000 0.7613700000
K_POINTS automatic
6 6 3 0 0 0
CELL_PARAMETERS angstrom
6.3684460000 0.0000000000 0.0000000000
-3.1842230000 5.5152360186 0.0000000000
0.0000000000 0.0000000000 14.1908550000
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