mirror of https://github.com/QMCPACK/qmcpack.git
60 lines
1.3 KiB
Plaintext
60 lines
1.3 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 = 160
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ecutwfc = 40
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ibrav = 0
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input_dft = 'lda'
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nat = 2
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nosym = .true.
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noncolin = .true.
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starting_magnetization(1) = 0.5
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angle1(1) = 45.0
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angle2(1) = 0.0
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starting_magnetization(2) = 0.5
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angle1(2) = 45.0
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angle2(2) = 0.0
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ntyp = 2
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occupations = 'smearing'
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smearing = 'fermi-dirac'
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tot_charge = 0
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/
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&ELECTRONS
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conv_thr = 1e-08
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electron_maxstep = 1000
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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O1 15.999 O.BFD.upf
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O2 15.999 O.BFD.upf
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ATOMIC_POSITIONS alat
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O1 -0.00000000 -0.00000000 1.08659253
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O2 0.00000000 0.00000000 -1.08659253
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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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5.10509515 -3.23993545 -0.00000000
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5.10509515 3.23993545 0.00000000
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-6.49690625 -0.00000000 7.08268015
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