mirror of https://github.com/QMCPACK/qmcpack.git
56 lines
1.2 KiB
Plaintext
56 lines
1.2 KiB
Plaintext
&CONTROL
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calculation = 'scf'
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disk_io = 'low'
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outdir = 'pwscf_output'
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prefix = 'pwscf'
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pseudo_dir = './'
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restart_mode = 'from_scratch'
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tprnfor = .false.
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tstress = .false.
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verbosity = 'high'
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wf_collect = .true.
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/
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&SYSTEM
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celldm(1) = 1.0
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degauss = 0.0001
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ecutrho = 1088
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ecutwfc = 272
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exxdiv_treatment = 'gygi-baldereschi'
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ibrav = 0
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input_dft = 'hse'
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nat = 1
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nosym = .true.
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nspin = 2
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ntyp = 1
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occupations = 'smearing'
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smearing = 'fermi-dirac'
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tot_charge = 0
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tot_magnetization = 4
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/
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&ELECTRONS
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conv_thr = 1e-06
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diagonalization = 'david'
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electron_maxstep = 1000
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mixing_beta = 0.2
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mixing_mode = 'plain'
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/
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ATOMIC_SPECIES
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Fe 55.845 Fe.opt.upf
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ATOMIC_POSITIONS alat
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Fe 14.17294600 14.17294741 14.17294883
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K_POINTS automatic
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1 1 1 0 0 0
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CELL_PARAMETERS cubic
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28.34589199 0.00000000 0.00000000
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0.00000000 28.34589483 0.00000000
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-0.00000000 0.00000000 28.34589766
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