mirror of https://gitlab.com/QEF/q-e.git
27 lines
560 B
Plaintext
27 lines
560 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='Al'
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pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
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outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
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/
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&system
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ibrav = 2,
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celldm(1) = 7.60,
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nat = 1,
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ntyp = 1,
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ecutwfc = 16.0,
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occupations = 'smearing',
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smearing = 'mv',
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degauss = 0.02
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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ATOMIC_POSITIONS {alat}
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Al 0.00 0.00 0.00
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K_POINTS {automatic}
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3 3 3 1 1 1
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