mirror of https://gitlab.com/QEF/q-e.git
51 lines
937 B
Plaintext
51 lines
937 B
Plaintext
&control
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calculation = 'vc-relax'
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prefix='graphite',
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tstress = .true.
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tprnfor = .true.
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forc_conv_thr = 1.0D-3
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/
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&system
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ibrav = 4
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celldm(1) = 4.6411700000
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celldm(3) = 2.7264000000
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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-DF-obk8'
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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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&ions
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/
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&cell
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press_conv_thr = 0.5D0
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press = 0.D0
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cell_dynamics = 'bfgs'
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cell_dofree = 'z'
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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 {alat}
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.5773502692 0.0000000000
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C 0.0000000000 0.0000000000 1.3632000000
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C 0.5000000000 0.2886751346 1.3632000000
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K_POINTS automatic
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4 4 4 1 1 1
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