mirror of https://gitlab.com/QEF/q-e.git
25 lines
525 B
Plaintext
25 lines
525 B
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='di',
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pseudo_dir='/home/paulatto/espresso/pseudo',
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outdir='/home/paulatto/espresso/tempdir'
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/
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&system
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ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
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ecutwfc =40.0,
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/
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&electrons
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diagonalization='david'
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-13
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/
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ATOMIC_SPECIES
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C 12.0 C.pz-vbc.UPF
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ATOMIC_POSITIONS {crystal}
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C -0.25 -0.25 -0.25
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C 0.0 0.0 0.0
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K_POINTS {automatic}
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4 4 4 0 0 0
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