mirror of https://gitlab.com/QEF/q-e.git
36 lines
1.0 KiB
Plaintext
36 lines
1.0 KiB
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 = '/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/',
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outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/'
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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 = 40.0
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ecutrho = 320.0
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'atomic',
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Hubbard_U(1) = 3.0
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/
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&electrons
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conv_thr = 1.d-13
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Co 58.933194 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.0.1.UPF
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Li 6.94 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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4 4 4 0 0 0
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