mirror of https://gitlab.com/QEF/q-e.git
50 lines
981 B
Plaintext
50 lines
981 B
Plaintext
&CONTROL
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calculation = 'nscf'
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restart_mode = 'from_scratch',
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pseudo_dir = '/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/',
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outdir='/marconi_scratch/userexternal/pumari00/tmp/',
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prefix = 'ag',
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wf_collect = .true.,
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/
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&SYSTEM
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ibrav= 2,
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celldm(1) = 7.85,
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nat = 1,
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ntyp= 1,
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ecutwfc = 50.0,
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occupations = 'smearing',
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degauss = 0.02,
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smearing = 'marzari-vanderbilt',
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nbnd = 20,
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noinv = .true.,
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nosym = .true.,
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/
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&ELECTRONS
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diagonalization='cg',
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conv_thr = 1.0e-12,
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mixing_beta = 0.3,
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diago_full_acc = .true.,
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/
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ATOMIC_SPECIES
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Ag 196.96657 Ag_ONCV_PBE-1.0.upf
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ATOMIC_POSITIONS alat
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Ag 0.00 0.00 0.00
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K_POINTS (crystal)
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15
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0.0 0.0 0.0 1.0
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0.0 0.0 0.5 1.0
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0.0 0.5 0.0 1.0
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0.0 0.5 0.5 1.0
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0.5 0.0 0.0 1.0
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0.5 0.0 0.5 1.0
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0.5 0.5 0.0 1.0
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0.5 0.5 0.5 1.0
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0.0 0.0 1.0 1.0
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0.0 1.0 0.0 1.0
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1.0 0.0 0.0 1.0
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1.0 1.0 0.0 1.0
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1.0 0.0 1.0 1.0
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0.0 1.0 1.0 1.0
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1.0 1.0 1.0 1.0
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