mirror of https://gitlab.com/QEF/q-e.git
30 lines
603 B
Plaintext
30 lines
603 B
Plaintext
&control
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calculation = 'scf'
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prefix = 'diam'
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restart_mode = 'from_scratch'
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pseudo_dir = '../../pseudo/'
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outdir = '.'
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tprnfor = .true.
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tstress = .true.
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/
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&system
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ibrav = 2
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celldm(1) = 6.64
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nat = 2
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ntyp = 1
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ecutwfc = 20
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/
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&electrons
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diagonalization = 'david'
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mixing_beta = 0.7
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conv_thr = 1.0d-14
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/
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ATOMIC_SPECIES
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C 12.01078 C.UPF
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ATOMIC_POSITIONS alat
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C 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS automatic
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3 3 3 1 1 1
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