mirror of https://gitlab.com/QEF/q-e.git
32 lines
560 B
Plaintext
32 lines
560 B
Plaintext
&CONTROL
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calculation = 'scf'
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prefix = 'au'
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pseudo_dir = '../../pseudo/'
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tstress = .true.
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/
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&SYSTEM
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ibrav = 2
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celldm(1) = 7.829425389911
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degauss = 0.01
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ecutwfc = 40
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nat = 1
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ntyp = 1
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occupations = 'smearing'
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smearing = 'gauss'
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noncolin = .true.
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lspinorb = .true.
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/
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&ELECTRONS
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conv_thr = 1.0000000000d-14
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electron_maxstep = 80
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mixing_beta = 0.4
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/
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ATOMIC_SPECIES
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Au 196.966569 Au_ONCV_PBE_FR_.upf
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ATOMIC_POSITIONS crystal
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Au 0.0000 0.0000 0.0000
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K_POINTS automatic
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5 5 5 0 0 0
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Hubbard ortho-atomic
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U Au-5d 4
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