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&CONTROL
calculation = "scf",
pseudo_dir = "/home/giannozz/espresso/pseudo",
outdir = "/home/giannozz/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) = 7.67000000D0,
nat = 4,
ntyp = 1,
ecutwfc = 25.D0,
occupations = "smearing",
smearing = "m-v",
degauss = 0.05D0,
/
&ELECTRONS
conv_thr = 1.D-10,
mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
Al 1.0 Al.pbe-rrkj.UPF
ATOMIC_POSITIONS
Al 0.0000000 0.0000000 0.000000
Al 0.5000000 0.5000000 0.000000
Al 0.0000000 0.5000000 0.500000
Al 0.5000000 0.0000000 0.500000
K_POINTS {automatic}
3 3 3 1 1 1
|
