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scf.in
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scf.in
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&CONTROL
calculation = 'scf'
outdir = './'
pseudo_dir = './'
prefix = 'd'
/
&SYSTEM
ibrav = 1
celldm(1) = 7.29738
ntyp = 3
nat = 5
ecutwfc = 50.0
ecutrho = 400.0
occupations = "smearing"
smearing = 'fd'
degauss = 0.07
! occupations = "tetrahedra_opt"
! occupations = "fixed"
/
&ELECTRONS
diagonalization = 'david'
diago_thr_init = 1e-6
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1e-9
electron_maxstep = 200
diago_full_acc = .true.
startingpot = 'file'
/
ATOMIC_SPECIES
Sr 87.6200000000 Sr.pbe-spn-kjpaw_psl.0.2.3.upf
V 50.9415000000 V.pbe-spn-kjpaw_psl.0.2.3.upf
O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS crystal
Sr 0.00000000000000 0.00000000000000 0.00000000000000
V 0.50000000000000 0.50000000000000 0.50000000000000
O 0.50000000000000 0.00000000000000 0.50000000000000
O 0.00000000000000 0.50000000000000 0.50000000000000
O 0.50000000000000 0.50000000000000 0.00000000000000
K_POINTS crystal
64
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