mirror of https://gitlab.com/QEF/q-e.git
100 lines
3.4 KiB
Plaintext
100 lines
3.4 KiB
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='silicon',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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tstress = .TRUE.
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/
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&system
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ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
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ecutwfc =12.0, nbnd = 8,
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input_dft='pbe0', nqx1 = $nq, nqx2 = $nq, nqx3 = $nq,
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exxdiv_treatment='$exxdiv_treatment'
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ecutvcut=$ecutvcut
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x_gamma_extrapolation = $x_gamma_extrapolation
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/
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&electrons
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 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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ADDITIONAL_K_POINTS
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60
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0.0625000 0.0625000 0.0625000 0.0
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0.0625000 0.0625000 0.1875000 0.0
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0.0625000 0.0625000 0.3125000 0.0
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0.0625000 0.0625000 0.4375000 0.0
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0.0625000 0.0625000 0.5625000 0.0
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0.0625000 0.0625000 0.6875000 0.0
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0.0625000 0.0625000 0.8125000 0.0
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0.0625000 0.0625000 0.9375000 0.0
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0.0625000 0.1875000 0.1875000 0.0
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0.0625000 0.1875000 0.3125000 0.0
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0.0625000 0.1875000 0.4375000 0.0
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0.0625000 0.1875000 0.5625000 0.0
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0.0625000 0.1875000 0.6875000 0.0
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0.0625000 0.1875000 0.8125000 0.0
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0.0625000 0.1875000 0.9375000 0.0
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0.0625000 0.3125000 0.3125000 0.0
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0.0625000 0.3125000 0.4375000 0.0
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0.0625000 0.3125000 0.5625000 0.0
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0.0625000 0.3125000 0.6875000 0.0
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0.0625000 0.3125000 0.8125000 0.0
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0.0625000 0.3125000 0.9375000 0.0
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0.0625000 0.4375000 0.4375000 0.0
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0.0625000 0.4375000 0.5625000 0.0
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0.0625000 0.4375000 0.6875000 0.0
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0.0625000 0.4375000 0.8125000 0.0
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0.0625000 0.4375000 0.9375000 0.0
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0.0625000 0.5625000 0.5625000 0.0
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0.0625000 0.5625000 0.6875000 0.0
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0.0625000 0.5625000 0.8125000 0.0
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0.0625000 0.6875000 0.6875000 0.0
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0.0625000 0.6875000 0.8125000 0.0
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0.0625000 0.8125000 0.8125000 0.0
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0.1875000 0.1875000 0.1875000 0.0
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0.1875000 0.1875000 0.3125000 0.0
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0.1875000 0.1875000 0.4375000 0.0
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0.1875000 0.1875000 0.5625000 0.0
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0.1875000 0.1875000 0.6875000 0.0
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0.1875000 0.1875000 0.8125000 0.0
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0.1875000 0.3125000 0.3125000 0.0
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0.1875000 0.3125000 0.4375000 0.0
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0.1875000 0.3125000 0.5625000 0.0
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0.1875000 0.3125000 0.6875000 0.0
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0.1875000 0.3125000 0.8125000 0.0
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0.1875000 0.4375000 0.4375000 0.0
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0.1875000 0.4375000 0.5625000 0.0
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0.1875000 0.4375000 0.6875000 0.0
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0.1875000 0.4375000 0.8125000 0.0
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0.1875000 0.5625000 0.5625000 0.0
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0.1875000 0.5625000 0.6875000 0.0
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0.1875000 0.6875000 0.6875000 0.0
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0.3125000 0.3125000 0.3125000 0.0
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0.3125000 0.3125000 0.4375000 0.0
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0.3125000 0.3125000 0.5625000 0.0
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0.3125000 0.3125000 0.6875000 0.0
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0.3125000 0.4375000 0.4375000 0.0
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0.3125000 0.4375000 0.5625000 0.0
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0.3125000 0.4375000 0.6875000 0.0
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0.3125000 0.5625000 0.5625000 0.0
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0.4375000 0.4375000 0.4375000 0.0
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0.4375000 0.4375000 0.5625000 0.0
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