mirror of https://gitlab.com/QEF/q-e.git
37 lines
926 B
Plaintext
37 lines
926 B
Plaintext
&control
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calculation='scf',
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pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/',
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outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
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prefix='NiO',
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/
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&system
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ibrav = 5 ,
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celldm(1) =9.67155,
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celldm(4)=0.8333333333,
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nat = 4 ,
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ntyp = 3 ,
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nspin=2,
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ecutwfc = 70.0,
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starting_magnetization(1)=1.0,
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starting_magnetization(2)=-1.0,
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tot_magnetization = 0.0
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nbnd=24,
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lda_plus_u=.true.,
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Hubbard_U(1)=7.6,
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Hubbard_U(2)=7.6,
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/
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&electrons
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mixing_beta = 0.3,
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/
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ATOMIC_SPECIES
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Ni 58.6934 Ni_PBE_TM_2pj.UPF
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NiB 58.6934 Ni_PBE_TM_2pj.UPF
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O 15.9994 O_PBE_TM.UPF
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ATOMIC_POSITIONS crystal
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Ni 0.0000000000 0.0000000000 0.0000000000
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NiB -.5000000000 1.5000000000 -.5000000000
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O 0.7500000000 -.2500000000 -.2500000000
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O -.7500000000 0.2500000000 0.2500000000
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K_POINTS automatic
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1 1 1 0 0 0
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