mirror of https://gitlab.com/QEF/q-e.git
24 lines
546 B
Plaintext
24 lines
546 B
Plaintext
&CONTROL
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calculation = 'scf' ,
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prefix='aluminum',
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pseudo_dir = '/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/',
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outdir='/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/'
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/
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&SYSTEM
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ibrav = 2,
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celldm(1) = 7.628216862d0,
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nat = 1,
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ntyp = 1,
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ecutwfc = 40.0 ,
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ecutrho = 150 ,
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occupations = 'tetrahedra_opt' ,
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/
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&ELECTRONS
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/
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ATOMIC_SPECIES
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Al 26.98000 Al.pbe-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS alat
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Al 0.000000000 0.000000000 0.000000000
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K_POINTS automatic
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8 8 8 0 0 0
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