mirror of https://gitlab.com/QEF/q-e.git
31 lines
535 B
Plaintext
31 lines
535 B
Plaintext
&control
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calculation='scf'
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/
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&system
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ibrav=4
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celldm(1)=4.66
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celldm(3)=2.60
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nat=4
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ecutwfc=18.
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ecutrho=200.
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ntyp=1
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occupations='smearing'
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degauss=0.02
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smearing='marzari-vanderbilt'
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london=.true.
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london_rcut = 150
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london_s6 = 0.75
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/
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&electrons
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mixing_beta=0.5
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mixing_ndim=20
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/
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ATOMIC_SPECIES
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C 12. C.pbe-van_bm.UPF 1
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K_POINTS {gamma}
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ATOMIC_POSITIONS {crystal}
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C 0.00000 1.00000 0.75000
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C 0.66667 0.33333 0.75000
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C 0.00000 1.00000 0.25000
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C 0.33333 0.66667 0.25000
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