mirror of https://gitlab.com/QEF/q-e.git
25 lines
548 B
Plaintext
25 lines
548 B
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='cu'
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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 = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
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ecutwfc = 25.0, ecutrho = 300.0
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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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Cu 63.55 CuUS.RRKJ3.UPF
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ATOMIC_POSITIONS
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Cu 0.0 0.0 0.0
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K_POINTS (automatic)
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8 8 8 0 0 0
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