mirror of https://gitlab.com/QEF/q-e.git
28 lines
537 B
Plaintext
28 lines
537 B
Plaintext
&control
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calculation='relax'
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prefix='ch4',
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restart_mode='from_scratch',
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pseudo_dir = '/home/giannozz/espresso/pseudo/',
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outdir='/home/giannozz/tmp/'
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/
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&system
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ibrav= 1, celldm(1) = 10.39349, nat= 5, ntyp= 2,
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ecutwfc = 40
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/
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&electrons
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/
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&ions
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/
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ATOMIC_SPECIES
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C 12.0107 C.pz-vbc.UPF
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H 1.00794 H.vbc.UPF
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ATOMIC_POSITIONS
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C 0.00 0.00 0.00
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H .11547 .11547 .11547
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H .11547 -.11547 -.11547
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H -.11547 -.11547 .11547
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H -.11547 .11547 -.11547
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K_POINTS
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1
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0.00 0.00 0.00 1.0
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