mirror of https://gitlab.com/QEF/q-e.git
112 lines
4.5 KiB
Plaintext
112 lines
4.5 KiB
Plaintext
&control
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calculation = 'nscf'
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restart_mode='from_scratch',
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prefix='MnO',
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pseudo_dir = '/home/timrov_i/WORKSPACE/PSI/Gitlab/tmp1/q-e/pseudo/',
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outdir='/home/timrov_i/WORKSPACE/PSI/Gitlab/tmp1/q-e/tempdir/'
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verbosity = 'high'
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/
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&system
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ibrav = 0,
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celldm(1) = 7.88,
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nat = 4,
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ntyp = 3,
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ecutwfc = 50.0,
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ecutrho = 500.0,
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occupations = 'smearing',
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smearing = 'gauss',
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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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nosym = .true.
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noinv = .true.
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nbnd = 36
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/
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&electrons
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mixing_beta = 0.3
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Mn1 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
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Mn2 54.938 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {alat}
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Mn1 -0.0000000000 0.0000000000 0.0000000000
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Mn2 0.5227536359 0.5227536359 -0.0071351948
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O 0.5263212717 -0.0035675591 -0.0035675591
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O 1.0490748311 0.5191860001 -0.0107028305
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CELL_PARAMETERS {alat}
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1.045507271 0.515618443 0.515618443
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0.515618443 1.045507271 0.515618443
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0.515618443 0.515618443 1.045507271
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K_POINTS {crystal}
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64
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0.00000000 0.00000000 0.00000000 1.562500e-02
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0.00000000 0.00000000 0.25000000 1.562500e-02
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0.00000000 0.00000000 0.50000000 1.562500e-02
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0.00000000 0.00000000 0.75000000 1.562500e-02
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0.00000000 0.25000000 0.00000000 1.562500e-02
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0.00000000 0.25000000 0.25000000 1.562500e-02
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0.00000000 0.25000000 0.50000000 1.562500e-02
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0.00000000 0.25000000 0.75000000 1.562500e-02
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0.00000000 0.50000000 0.00000000 1.562500e-02
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0.00000000 0.50000000 0.25000000 1.562500e-02
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0.00000000 0.50000000 0.50000000 1.562500e-02
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0.00000000 0.50000000 0.75000000 1.562500e-02
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0.00000000 0.75000000 0.00000000 1.562500e-02
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0.00000000 0.75000000 0.25000000 1.562500e-02
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0.00000000 0.75000000 0.50000000 1.562500e-02
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0.00000000 0.75000000 0.75000000 1.562500e-02
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0.25000000 0.00000000 0.00000000 1.562500e-02
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0.25000000 0.00000000 0.25000000 1.562500e-02
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0.25000000 0.00000000 0.50000000 1.562500e-02
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0.25000000 0.00000000 0.75000000 1.562500e-02
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0.25000000 0.25000000 0.00000000 1.562500e-02
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0.25000000 0.25000000 0.25000000 1.562500e-02
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0.25000000 0.25000000 0.50000000 1.562500e-02
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0.25000000 0.25000000 0.75000000 1.562500e-02
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0.25000000 0.50000000 0.00000000 1.562500e-02
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0.25000000 0.50000000 0.25000000 1.562500e-02
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0.25000000 0.50000000 0.50000000 1.562500e-02
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0.25000000 0.50000000 0.75000000 1.562500e-02
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0.25000000 0.75000000 0.00000000 1.562500e-02
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0.25000000 0.75000000 0.25000000 1.562500e-02
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0.25000000 0.75000000 0.50000000 1.562500e-02
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0.25000000 0.75000000 0.75000000 1.562500e-02
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0.50000000 0.00000000 0.00000000 1.562500e-02
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0.50000000 0.00000000 0.25000000 1.562500e-02
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0.50000000 0.00000000 0.50000000 1.562500e-02
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0.50000000 0.00000000 0.75000000 1.562500e-02
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0.50000000 0.25000000 0.00000000 1.562500e-02
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0.50000000 0.25000000 0.25000000 1.562500e-02
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0.50000000 0.25000000 0.50000000 1.562500e-02
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0.50000000 0.25000000 0.75000000 1.562500e-02
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0.50000000 0.50000000 0.00000000 1.562500e-02
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0.50000000 0.50000000 0.25000000 1.562500e-02
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0.50000000 0.50000000 0.50000000 1.562500e-02
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0.50000000 0.50000000 0.75000000 1.562500e-02
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0.50000000 0.75000000 0.00000000 1.562500e-02
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0.50000000 0.75000000 0.25000000 1.562500e-02
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0.50000000 0.75000000 0.50000000 1.562500e-02
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0.50000000 0.75000000 0.75000000 1.562500e-02
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0.75000000 0.00000000 0.00000000 1.562500e-02
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0.75000000 0.00000000 0.25000000 1.562500e-02
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0.75000000 0.00000000 0.50000000 1.562500e-02
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0.75000000 0.00000000 0.75000000 1.562500e-02
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0.75000000 0.25000000 0.00000000 1.562500e-02
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0.75000000 0.25000000 0.25000000 1.562500e-02
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0.75000000 0.25000000 0.50000000 1.562500e-02
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0.75000000 0.25000000 0.75000000 1.562500e-02
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0.75000000 0.50000000 0.00000000 1.562500e-02
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0.75000000 0.50000000 0.25000000 1.562500e-02
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0.75000000 0.50000000 0.50000000 1.562500e-02
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0.75000000 0.50000000 0.75000000 1.562500e-02
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0.75000000 0.75000000 0.00000000 1.562500e-02
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0.75000000 0.75000000 0.25000000 1.562500e-02
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0.75000000 0.75000000 0.50000000 1.562500e-02
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0.75000000 0.75000000 0.75000000 1.562500e-02
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HUBBARD {ortho-atomic}
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U Mn1-3d 1.d-10
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U Mn2-3d 1.d-10
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