mirror of https://gitlab.com/QEF/q-e.git
43 lines
1.1 KiB
Plaintext
43 lines
1.1 KiB
Plaintext
! BEWARE: this input is used solely to test parsing of OCCUPATIONS & HUBBARD cards
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='Ni2MnGa'
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pseudo_dir = '../pseudo'
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outdir='./tmp'
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/
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&system
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ibrav = 7, celldm(1) = 7.80, celldm(3) = 1.4142136,
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nat = 4, ntyp = 3, ecutwfc = 50.0, ecutrho = 400.0, nspin = 2,
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occupations ='smearing', smearing ='mv', degauss = 0.01,
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starting_magnetization(1) = 0.5,
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starting_magnetization(2) = 0.5
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occupations = 'from_input'
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/
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&electrons
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conv_thr = 1.d-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Mn 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
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Ni 58.693 Ni.pbesol-n-rrkjus_psl.0.1.UPF
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Ga 69.723 Ga.pbesol-dn-rrkjus_psl.0.2.UPF
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ATOMIC_POSITIONS (crystal)
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Mn 0.0000000000 0.0000000000 0.0000000000
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Ni 0.5000000000 0.7500000000 0.2500000000
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Ni 0.5000000000 0.2500000000 0.7500000000
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Ga 0.0000000000 0.5000000000 0.5000000000
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K_POINTS (automatic)
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4 4 4 0 0 0
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HUBBARD (atomic)
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U Mn-3d 5.0
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U Mn-3p 3.0
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U Ni-3d 6.0
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U Ni-4s 2.0
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OCCUPATIONS
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2 2 2 2 2 2 2 2 2 2
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2 2 1 1 0 0 0
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