mirror of https://gitlab.com/QEF/q-e.git
36 lines
757 B
Plaintext
36 lines
757 B
Plaintext
&control
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calculation = 'scf'
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tstress = .true.
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tprnfor = .true.
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/
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&system
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ibrav = 4
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celldm(1) = 4.64117
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celldm(3) = 2.72640
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nat = 4
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ntyp = 1
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occupations = 'fixed'
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smearing = 'methfessel-paxton'
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degauss = 0.02
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ecutwfc = 30.0
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ecutrho = 180.0
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input_dft = 'vdW-DF3-opt2'
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/
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&electrons
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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C 12.00 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {crystal}
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.3333333333 0.6666666667 0.0000000000
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C 0.0000000000 0.0000000000 0.5000000000
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C 0.6666666667 0.3333333333 0.5000000000
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K_POINTS automatic
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4 4 4 1 1 1
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