mirror of https://gitlab.com/QEF/q-e.git
35 lines
661 B
Plaintext
35 lines
661 B
Plaintext
&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='water',
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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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tefield=.true.,
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dipfield=.true.
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/
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&SYSTEM
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ibrav=1, celldm(1) = 15
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nat=3, ntyp=2
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ecutwfc=30.0
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occupations='smearing', degauss=0.01
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edir=3
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eamp=0.D0
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eopreg=0.1
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emaxpos=0.6
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/
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&ELECTRONS
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mixing_beta = 0.7
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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O 15.9994 O.pbe-rrkjus.UPF
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H 1.00794 HUSPBE.RRKJ3
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ATOMIC_POSITIONS { Angstrom }
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O 0.0 0.0 0.0
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H 0.77 0.0 0.62
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H -0.77 0.0 0.62
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K_POINTS { gamma }
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