mirror of https://gitlab.com/QEF/q-e.git
31 lines
831 B
Plaintext
31 lines
831 B
Plaintext
&control
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calculation = 'scf'
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/
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&system
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ibrav=2, a=3.35, nat=2, ntyp=1,
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ecutwfc=18.0, ecutrho=100.0 nbnd = 8,
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input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,
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exxdiv_treatment='gygi-baldereschi'
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x_gamma_extrapolation = .true.
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/
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&electrons
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conv_thr=1.01E-6
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/
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ATOMIC_SPECIES
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C 28.086 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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C 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS
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10
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0.1250000 0.1250000 0.1250000 1.00
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0.1250000 0.1250000 0.3750000 3.00
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0.1250000 0.1250000 0.6250000 3.00
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0.1250000 0.1250000 0.8750000 3.00
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0.1250000 0.3750000 0.3750000 3.00
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0.1250000 0.3750000 0.6250000 6.00
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0.1250000 0.3750000 0.8750000 6.00
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0.1250000 0.6250000 0.6250000 3.00
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0.3750000 0.3750000 0.3750000 1.00
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0.3750000 0.3750000 0.6250000 3.00
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