mirror of https://gitlab.com/QEF/q-e.git
33 lines
905 B
Plaintext
33 lines
905 B
Plaintext
&CONTROL
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calculation = "scf",
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prefix = "ZNO",
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pseudo_dir = "/home/pietro/espresso-svn/pseudo",
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outdir = "/home/pietro/espresso-svn/tempdir",
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/
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&SYSTEM
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ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02,
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ecutwfc =80.0, !better 140
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/
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&ELECTRONS
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mixing_mode='plain'
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mixing_beta = 0.5,
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startingwfc='random',
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conv_thr = 1.0d-8
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/
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CELL_PARAMETERS alat
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1.55820896 0.00000000 0.00000000
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0.00000000 0.86602540 -0.50000000
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0.00000000 0.00000000 1.00000000
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ATOMIC_SPECIES
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Zn 65.409 Zn.pbe-d-hgh.UPF
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O 15.999 O.pbe-hgh.UPF
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ATOMIC_POSITIONS (alat)
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Zn 2.010975287 0.487933254 -0.051360548
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Zn 1.234717421 0.199473387 0.448322227
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O 1.051679030 0.488287222 -0.051814333
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O 1.830251369 0.199830262 0.448810714
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K_POINTS (automatic)
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2 2 2 0 0 0
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