mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
595 B
Plaintext
33 lines
595 B
Plaintext
&control
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calculation='scf'
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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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disk_io='low'
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wf_collect=.false.
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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=2,
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tot_magnetization = 0,
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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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/
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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 AUTOMATIC
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8 8 8 1 1 1
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