mirror of https://github.com/QMCPACK/qmcpack.git
53 lines
1.1 KiB
Plaintext
53 lines
1.1 KiB
Plaintext
&CONTROL
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calculation = 'scf'
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disk_io = 'low'
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prefix = 'O.q0'
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outdir = './'
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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 = 1200
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ecutwfc = 300
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ibrav = 0
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input_dft = 'lda'
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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 = 2
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/
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&ELECTRONS
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conv_thr = 1e-06
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electron_maxstep = 1000
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mixing_beta = 0.2
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/
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ATOMIC_SPECIES
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O 15.999 O.BFD.upf
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ATOMIC_POSITIONS alat
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O 9.44863067 9.44863161 9.44863255
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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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18.89726133 0.00000000 0.00000000
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0.00000000 18.89726133 0.00000000
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0.00000000 0.00000000 18.89726133
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