mirror of https://gitlab.com/QEF/q-e.git
36 lines
850 B
Plaintext
36 lines
850 B
Plaintext
&control
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calculation ='scf'
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restart_mode='from_scratch',
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prefix ='LiCoO2'
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pseudo_dir = '../../pseudo/'
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outdir ='./'
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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 = 5,
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celldm(1) = 9.3705,
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celldm(4) = 0.83874,
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nat = 4,
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ntyp = 3,
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ecutwfc = 25.0
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ecutrho = 200.0
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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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Co 59.0 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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O 16.0 O.pbesol-n-rrkjus_psl.0.1.UPF
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Li 7.0 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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ATOMIC_POSITIONS {crystal}
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Co 0.0000000000 0.0000000000 0.0000000000
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O 0.2604885000 0.2604885000 0.2604885000
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O 0.7395115000 0.7395115000 0.7395115000
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Li 0.5000000000 0.5000000000 0.5000000000
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {atomic}
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U Co-3d 7.75
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