mirror of https://gitlab.com/QEF/q-e.git
39 lines
955 B
Plaintext
39 lines
955 B
Plaintext
Si
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Silicon
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='silicon',
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = '/home/giannozz/New-sesame/pseudo/',
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outdir='/home/giannozz/tmp/'
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/
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&system
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ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
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ecutwfc =18.0,
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vdw_corr = 'TS'
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Si 28.086 Si.vbc.UPF
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ATOMIC_POSITIONS
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS
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10
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0.1250000 0.1250000 0.1250000 1.00
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0.1250000 0.1250000 0.3750000 3.00
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0.1250000 0.1250000 0.6250000 3.00
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0.1250000 0.1250000 0.8750000 3.00
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0.1250000 0.3750000 0.3750000 3.00
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0.1250000 0.3750000 0.6250000 6.00
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0.1250000 0.3750000 0.8750000 6.00
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0.1250000 0.6250000 0.6250000 3.00
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0.3750000 0.3750000 0.3750000 1.00
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0.3750000 0.3750000 0.6250000 3.00
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