mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
865 B
Plaintext
34 lines
865 B
Plaintext
&control
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calculation = 'nscf'
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prefix='Gr',
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pseudo_dir = './',
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outdir='./out',
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tprnfor=.true.,
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tstress=.true.,
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wf_collect = .true.,
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/
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&system
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ibrav = 0,
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nat = 2,
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ntyp = 1,
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ecutwfc = 10,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.001,
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nosym=.true.
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noinv=.true.
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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 12.01078 C.BFD.upf
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CELL_PARAMETERS { bohr }
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4.02781299 2.325608662 0.0000000000000000
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4.02781299 -2.325608662 0.0000000000000000
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0.0000000000000000 0.0000000 18.897259886
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ATOMIC_POSITIONS crystal
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C 0.234580802 0.085862533 0.5
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C 0.900790279 -0.247242206 0.5
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K_POINTS {crystal}
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1
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0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000
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