mirror of https://gitlab.com/QEF/q-e.git
35 lines
693 B
Plaintext
35 lines
693 B
Plaintext
&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='graphite'
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pseudo_dir = '/scratch/marsamos/qe-github/q-e/pseudo',
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outdir='/scratch/marsamos/qe-github/q-e/tempdir'
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/
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&system
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ibrav = 0,
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celldm(1) =4.66,
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nat= 4,
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ntyp= 1,
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vdw_corr = 'dft-d',
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ecutwfc = 37
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ecutrho = 318
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/
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&electrons
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conv_thr =1.0d-8
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/
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&ions
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/
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CELL_PARAMETERS alat
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1.0 0.0 0.0
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-0.5 0.8660254037844386 0.0
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0.0 0.0 3.60
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ATOMIC_SPECIES
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C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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C 0.00000 1.00000 0.75000
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C 0.66667 0.33333 0.75000
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C 0.00000 1.00000 0.25000
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C 0.33333 0.66667 0.25000
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K_POINTS AUTOMATIC
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3 3 3 1 1 1
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