mirror of https://gitlab.com/QEF/q-e.git
29 lines
653 B
Plaintext
29 lines
653 B
Plaintext
PWSCF
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sample
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&CONTROL
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calculation = 'scf',
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restart_mode = 'from_scratch' ,
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verbosity = 'default',
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 10.0000000000,
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nat = 2,
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ntyp = 2,
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ecutwfc = 30.0000000000,
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/
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&ELECTRONS
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/
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ATOMIC_SPECIES
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O 1.00000 OUSPBE.RRKJ3
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Ag 1.00000 AgUSPBE.RRKJ3
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ATOMIC_POSITIONS alat
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Ag 1.000000000 1.000000000 1.000000000 0 0 0
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K_POINTS tpiba
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2
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0.000000000 0.000000000 0.000000000 0.500000000
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0.500000000 0.500000000 0.500000000 0.500000000
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