mirror of https://gitlab.com/QEF/q-e.git
33 lines
531 B
Plaintext
33 lines
531 B
Plaintext
&CONTROL
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calculation='scf'
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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=1,
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a = 10.0,
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nat=2,
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ntyp=2,
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ecutwfc=25.0
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ecutrho=200.0
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nbnd=8,
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occupations='smearing',
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smearing='fd',
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degauss=0.01
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nspin=2,
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starting_magnetization(1)=0.0,
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starting_magnetization(2)=0.1,
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input_dft='BEEF-vdW'
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/
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&ELECTRONS
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conv_thr=1e-07,
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mixing_beta=0.1
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/
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ATOMIC_SPECIES
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C 12.011 C.pbe-rrkjus.UPF
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O 15.999 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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C 0.00 0.00 0.00
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O 0.00 0.00 1.09
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K_POINTS Gamma
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