mirror of https://gitlab.com/QEF/q-e.git
71 lines
2.6 KiB
Plaintext
71 lines
2.6 KiB
Plaintext
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&CONTROL
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title = 'band structure of Al' ,
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restart_mode = 'from_scratch' ,
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outdir = '/home/giannozz/tmp/' ,
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pseudo_dir = '/home/giannozz/New-sesame/pseudo/' ,
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prefix = 'al' ,
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verbosity = 'default' ,
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/
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&SYSTEM
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ibrav = 2,
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celldm(1) = 7.5000000000,
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nat = 1,
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ntyp = 1,
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ecutwfc = 15.0000000000 ,
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nosym = .false. ,
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nbnd = 8,
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occupations = 'from_input' ,
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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.vbc.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 tpiba
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28
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0.000000000 0.000000000 0.000000000 1.000000000
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0.000000000 0.000000000 0.100000000 1.000000000
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0.000000000 0.000000000 0.200000000 1.000000000
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0.000000000 0.000000000 0.300000000 1.000000000
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0.000000000 0.000000000 0.400000000 1.000000000
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0.000000000 0.000000000 0.500000000 1.000000000
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0.000000000 0.000000000 0.600000000 1.000000000
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0.000000000 0.000000000 0.700000000 1.000000000
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0.000000000 0.000000000 0.800000000 1.000000000
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0.000000000 0.000000000 0.900000000 1.000000000
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0.000000000 0.000000000 1.000000000 1.000000000
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0.000000000 0.000000000 0.000000000 1.000000000
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0.000000000 0.100000000 0.100000000 1.000000000
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0.000000000 0.200000000 0.200000000 1.000000000
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0.000000000 0.300000000 0.300000000 1.000000000
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0.000000000 0.400000000 0.400000000 1.000000000
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0.000000000 0.500000000 0.500000000 1.000000000
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0.000000000 0.600000000 0.600000000 1.000000000
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0.000000000 0.700000000 0.700000000 1.000000000
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0.000000000 0.800000000 0.800000000 1.000000000
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0.000000000 0.900000000 0.900000000 1.000000000
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0.000000000 1.000000000 1.000000000 1.000000000
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0.000000000 0.000000000 0.000000000 1.000000000
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0.100000000 0.100000000 0.100000000 1.000000000
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0.200000000 0.200000000 0.200000000 1.000000000
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0.300000000 0.300000000 0.300000000 1.000000000
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0.400000000 0.400000000 0.400000000 1.000000000
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0.500000000 0.500000000 0.500000000 1.000000000
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OCCUPATIONS
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2 2 2 2 2 2 2 2 2 2
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2 2 1 1 0 0 0
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