mirror of https://github.com/QMCPACK/qmcpack.git
36 lines
626 B
Plaintext
36 lines
626 B
Plaintext
&control
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calculation = 'nscf'
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restart_mode='from_scratch',
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tstress = .true.
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prefix='LiH',
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pseudo_dir = './',
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outdir='out'
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wf_collect=.true.
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disk_io='low'
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/
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&system
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ibrav=2, celldm(1) =7.100, nat= 2, ntyp= 2,
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nspin=1,
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degauss=0.001,
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smearing='mp',
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occupations='smearing',
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ecutwfc = 450
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ecutrho =1800
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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-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Li 9.01 Li.ncpp
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H 1.01 H.ncpp
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ATOMIC_POSITIONS alat
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Li 0.00 0.00 0.00
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H 0.50 0.50 0.50
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K_POINTS {crystal}
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2
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0.0 0.0 0.0 2.0
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0.5 0.0 0.0 2.0
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