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38 lines (32 loc) · 842 Bytes
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Copy pathSi.sample.in
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38 lines (32 loc) · 842 Bytes
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&CONTROL
calculation = 'scf' ,
outdir = './' ,
prefix = 'SCF' ,
pseudo_dir = './' ,
verbosity = 'low' , ! You can use high also to get more informations in the output file.
etot_conv_thr = 1.0D-4 ,
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&SYSTEM
ibrav = 2 ,
celldm(1) = 10.2623466921 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 35 ,
ecutrho = 140 ,
occupations = 'smearing' ,
smearing = 'fermi-dirac' ,
degauss = 3.6d-3 ,
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&ELECTRONS
conv_thr = 1d-6 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7d0 ,
diagonalization = 'david' ,
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ATOMIC_SPECIES
Si 28.085500d0 Si.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS {automatic}
6 6 6 1 1 1