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|
PWSCF
sample
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch' ,
verbosity = 'default',
/
&SYSTEM
ibrav = 1,
celldm(1) = 10.0000000000,
nat = 2,
ntyp = 2,
ecutwfc = 30.0000000000,
/
&ELECTRONS
/
ATOMIC_SPECIES
O 1.00000 OUSPBE.RRKJ3
Ag 1.00000 AgUSPBE.RRKJ3
ATOMIC_POSITIONS alat
O 0.000000000 0.000000000 0.000000000 0 0 0
Ag 1.000000000 1.000000000 1.000000000 0 0 0
K_POINTS tpiba
2
0.000000000 0.000000000 0.000000000 0.500000000
0.500000000 0.500000000 0.500000000 0.500000000
|
