mirror of https://gitlab.com/QEF/q-e.git
28 lines
710 B
Plaintext
28 lines
710 B
Plaintext
&CONTROL
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calculation = 'scf',
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pseudo_dir = '/home/kawamura/program/qe/qe-dev/pseudo/',
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prefix = 'mgb2' ,
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outdir = '/home/kawamura/program/qe/qe-dev/tempdir/'
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/
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&SYSTEM
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ibrav = 4,
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celldm(1) = 5.808563789,
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celldm(3) = 1.145173082,
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nat = 3,
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ntyp = 2,
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ecutwfc = 50.0 ,
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ecutrho = 500.0 ,
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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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Mg 24.3050 Mg.pbe-n-kjpaw_psl.0.3.0.upf
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B 10.811 B.pbe-n-kjpaw_psl.0.1.upf
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ATOMIC_POSITIONS crystal
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Mg 0.000000000 0.000000000 0.000000000
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B 0.333333333 0.666666667 0.500000000
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B 0.666666667 0.333333333 0.500000000
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K_POINTS automatic
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16 16 12 0 0 0
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