mirror of https://gitlab.com/QEF/q-e.git
42 lines
674 B
Plaintext
42 lines
674 B
Plaintext
&CONTROL
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calculation='scf'
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restart_mode='from_scratch',
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prefix='h2o'
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pseudo_dir = '../../pseudo/',
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outdir='./out'
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verbosity='high'
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/
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&SYSTEM
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ecutwfc = 45.0
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ibrav = 0
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input_dft = 'PBE'
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nat = 3
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nspin = 2
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ntyp = 2
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nbnd = 5
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assume_isolated='mt'
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tot_magnetization = 0.0
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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 = 0.5d-12
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/
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ATOMIC_SPECIES
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H 1 H.pbe-vbc.UPF
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O 1 O.pbe-mt.UPF
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ATOMIC_POSITIONS angstrom
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O 3.7571 3.0000 2.9023166667
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H 4.5142 3.0000 3.4884166667
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H 3.0000 3.0000 3.4884166667
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CELL_PARAMETERS angstrom
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7.5142 0.0 0.0
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0.0 6.0 0.0
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0.0 0.0 6.5861
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K_POINTS automatic
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1 1 1 0 0 0
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