mirror of https://gitlab.com/QEF/q-e.git
25 lines
383 B
Plaintext
Executable File
25 lines
383 B
Plaintext
Executable File
&control
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calculation='scf',
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/
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&system
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ibrav=1,
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celldm(1)=10.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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ecutwfc=25.0,
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ecutrho=200.0,
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occupations='from_input',
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/
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&electrons
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mixing_beta=0.25,
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/
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ATOMIC_SPECIES
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O 15.99994 O.pz-rrkjus.UPF
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ATOMIC_POSITIONS
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O 0.000000000 0.000000000 0.000000000
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K_POINTS {gamma}
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OCCUPATIONS
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2 4/3 1+1/3 (1+2/2*3)/3 3*0 1-1
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