mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.2 KiB
Plaintext
44 lines
1.2 KiB
Plaintext
&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 = '/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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verbosity='high'
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/
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&system
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ibrav = 7,
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celldm(1) = 7.80,
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celldm(3) = 1.4142136,
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nat = 4,
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ntyp = 3,
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ecutwfc = 50.0
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ecutrho = 400.0
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occupations ='smearing',
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smearing ='mv'
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degauss = 0.01,
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nspin = 2,
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starting_magnetization(1) = 0.5
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starting_magnetization(2) = 0.5
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lda_plus_u = .true.,
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lda_plus_u_kind = 0,
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U_projection_type = 'ortho-atomic',
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Hubbard_U(1) = 1.d-8
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Hubbard_U(2) = 1.d-8
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/
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&electrons
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conv_thr = 1.d-15
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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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