mirror of https://gitlab.com/QEF/q-e.git
85 lines
2.6 KiB
Plaintext
85 lines
2.6 KiB
Plaintext
&control
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calculation='nscf'
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pseudo_dir='/home/arash/PW-pseudo',
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outdir='/home/arash/tmp',
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prefix='di'
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/
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&system
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ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
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ecutwfc =40.0, nbnd = 4,
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/
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&electrons
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conv_thr = 1.0d-11
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/
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ATOMIC_SPECIES
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C 12.0 C.pz-vbc.UPF
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ATOMIC_POSITIONS {crystal}
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C -0.125 -0.125 -0.125
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C 0.125 0.125 0.125
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K_POINTS {crystal}
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64
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0.0000 0.0000 0.0000 0.0156250
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0.0000 0.2500 0.0000 0.0156250
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0.0000 0.5000 0.0000 0.0156250
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0.0000 0.7500 0.0000 0.0156250
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0.2500 0.0000 0.0000 0.0156250
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0.2500 0.2500 0.0000 0.0156250
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0.2500 0.5000 0.0000 0.0156250
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0.2500 0.7500 0.0000 0.0156250
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0.5000 0.0000 0.0000 0.0156250
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0.5000 0.2500 0.0000 0.0156250
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0.5000 0.5000 0.0000 0.0156250
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0.5000 0.7500 0.0000 0.0156250
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0.7500 0.0000 0.0000 0.0156250
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0.7500 0.2500 0.0000 0.0156250
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0.7500 0.5000 0.0000 0.0156250
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0.7500 0.7500 0.0000 0.0156250
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0.0000 0.0000 0.2500 0.0156250
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0.0000 0.2500 0.2500 0.0156250
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0.0000 0.5000 0.2500 0.0156250
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0.0000 0.7500 0.2500 0.0156250
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0.2500 0.0000 0.2500 0.0156250
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0.2500 0.2500 0.2500 0.0156250
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0.2500 0.5000 0.2500 0.0156250
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0.2500 0.7500 0.2500 0.0156250
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0.5000 0.0000 0.2500 0.0156250
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0.5000 0.2500 0.2500 0.0156250
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0.5000 0.5000 0.2500 0.0156250
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0.5000 0.7500 0.2500 0.0156250
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0.7500 0.0000 0.2500 0.0156250
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0.7500 0.2500 0.2500 0.0156250
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0.7500 0.5000 0.2500 0.0156250
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0.7500 0.7500 0.2500 0.0156250
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0.0000 0.0000 0.5000 0.0156250
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0.0000 0.2500 0.5000 0.0156250
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0.0000 0.5000 0.5000 0.0156250
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0.0000 0.7500 0.5000 0.0156250
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0.2500 0.0000 0.5000 0.0156250
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0.2500 0.2500 0.5000 0.0156250
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0.2500 0.5000 0.5000 0.0156250
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0.2500 0.7500 0.5000 0.0156250
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0.5000 0.0000 0.5000 0.0156250
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0.5000 0.2500 0.5000 0.0156250
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0.5000 0.5000 0.5000 0.0156250
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0.5000 0.7500 0.5000 0.0156250
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0.7500 0.0000 0.5000 0.0156250
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0.7500 0.2500 0.5000 0.0156250
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0.7500 0.5000 0.5000 0.0156250
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0.7500 0.7500 0.5000 0.0156250
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0.0000 0.0000 0.7500 0.0156250
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0.0000 0.2500 0.7500 0.0156250
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0.0000 0.5000 0.7500 0.0156250
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0.0000 0.7500 0.7500 0.0156250
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0.2500 0.0000 0.7500 0.0156250
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0.2500 0.2500 0.7500 0.0156250
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0.2500 0.5000 0.7500 0.0156250
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0.2500 0.7500 0.7500 0.0156250
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0.5000 0.0000 0.7500 0.0156250
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0.5000 0.2500 0.7500 0.0156250
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0.5000 0.5000 0.7500 0.0156250
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0.5000 0.7500 0.7500 0.0156250
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0.7500 0.0000 0.7500 0.0156250
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0.7500 0.2500 0.7500 0.0156250
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0.7500 0.5000 0.7500 0.0156250
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0.7500 0.7500 0.7500 0.0156250
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