mirror of https://github.com/QMCPACK/qmcpack.git
27 lines
584 B
Plaintext
27 lines
584 B
Plaintext
&control
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prefix='lda',
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pseudo_dir = '.',
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outdir='.',
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wf_collect=.true.,
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tprnfor=.true.,
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tstress=.true.,
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/
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&system
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ibrav=4, a=2.4612, c=6.7079, nat= 4, ntyp= 1,
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ecutwfc =100, nbnd=16,
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nosym=.true.,
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noinv=.true.,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
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/
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&electrons
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/
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ATOMIC_SPECIES
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C 12.011 C.BFD.1s2p.upf
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ATOMIC_POSITIONS crystal
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C 0.000000000000 0.000000000000 0
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C 0.333333333333 0.666666666667 0
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C 0.000000000000 0.000000000000 0.5
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C 0.666666666667 0.333333333333 0.5
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K_POINTS automatic
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24 24 4 0 0 0
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