mirror of https://gitlab.com/QEF/q-e.git
86 lines
3.0 KiB
Plaintext
86 lines
3.0 KiB
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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pseudo_dir = '/home/giannozz/New-sesame/pseudo/',
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outdir='/home/giannozz/tmp/'
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prefix='ni'
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tprnfor = .true.,
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tstress = .true.
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing', smearing='methfessel-paxton', degauss=0.02
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/
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&electrons
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conv_thr = 1.0e-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.69 NiUS.RRKJ3.UPF
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ATOMIC_POSITIONS
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Ni 0.0 0.0 0.0
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K_POINTS
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60
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0.0625000 0.0625000 0.0625000 1.00
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0.0625000 0.0625000 0.1875000 3.00
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0.0625000 0.0625000 0.3125000 3.00
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0.0625000 0.0625000 0.4375000 3.00
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0.0625000 0.0625000 0.5625000 3.00
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0.0625000 0.0625000 0.6875000 3.00
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0.0625000 0.0625000 0.8125000 3.00
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0.0625000 0.0625000 0.9375000 3.00
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0.0625000 0.1875000 0.1875000 3.00
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0.0625000 0.1875000 0.3125000 6.00
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0.0625000 0.1875000 0.4375000 6.00
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0.0625000 0.1875000 0.5625000 6.00
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0.0625000 0.1875000 0.6875000 6.00
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0.0625000 0.1875000 0.8125000 6.00
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0.0625000 0.1875000 0.9375000 6.00
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0.0625000 0.3125000 0.3125000 3.00
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0.0625000 0.3125000 0.4375000 6.00
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0.0625000 0.3125000 0.5625000 6.00
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0.0625000 0.3125000 0.6875000 6.00
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0.0625000 0.3125000 0.8125000 6.00
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0.0625000 0.3125000 0.9375000 6.00
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0.0625000 0.4375000 0.4375000 3.00
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0.0625000 0.4375000 0.5625000 6.00
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0.0625000 0.4375000 0.6875000 6.00
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0.0625000 0.4375000 0.8125000 6.00
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0.0625000 0.4375000 0.9375000 6.00
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0.0625000 0.5625000 0.5625000 3.00
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0.0625000 0.5625000 0.6875000 6.00
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0.0625000 0.5625000 0.8125000 6.00
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0.0625000 0.6875000 0.6875000 3.00
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0.0625000 0.6875000 0.8125000 6.00
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0.0625000 0.8125000 0.8125000 3.00
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0.1875000 0.1875000 0.1875000 1.00
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0.1875000 0.1875000 0.3125000 3.00
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0.1875000 0.1875000 0.4375000 3.00
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0.1875000 0.1875000 0.5625000 3.00
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0.1875000 0.1875000 0.6875000 3.00
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0.1875000 0.1875000 0.8125000 3.00
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0.1875000 0.3125000 0.3125000 3.00
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0.1875000 0.3125000 0.4375000 6.00
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0.1875000 0.3125000 0.5625000 6.00
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0.1875000 0.3125000 0.6875000 6.00
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0.1875000 0.3125000 0.8125000 6.00
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0.1875000 0.4375000 0.4375000 3.00
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0.1875000 0.4375000 0.5625000 6.00
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0.1875000 0.4375000 0.6875000 6.00
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0.1875000 0.4375000 0.8125000 6.00
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0.1875000 0.5625000 0.5625000 3.00
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0.1875000 0.5625000 0.6875000 6.00
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0.1875000 0.6875000 0.6875000 3.00
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0.3125000 0.3125000 0.3125000 1.00
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0.3125000 0.3125000 0.4375000 3.00
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0.3125000 0.3125000 0.5625000 3.00
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0.3125000 0.3125000 0.6875000 3.00
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0.3125000 0.4375000 0.4375000 3.00
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0.3125000 0.4375000 0.5625000 6.00
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0.3125000 0.4375000 0.6875000 6.00
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0.3125000 0.5625000 0.5625000 3.00
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0.4375000 0.4375000 0.4375000 1.00
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0.4375000 0.4375000 0.5625000 3.00
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