mirror of https://github.com/QMCPACK/qmcpack.git
76 lines
2.4 KiB
Plaintext
76 lines
2.4 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 = .true.
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tstress = .true.
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verbosity = 'low'
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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 = 200
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ecutwfc = 50
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ibrav = 0
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input_dft = 'pbe'
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nat = 24
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nosym = .false.
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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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/
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&ELECTRONS
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conv_thr = 1e-08
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diagonalization = 'david'
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electron_maxstep = 1000
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mixing_beta = 0.7
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mixing_mode = 'plain'
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/
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ATOMIC_SPECIES
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H 1.00794 H.coulomb-ae.UPF
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ATOMIC_POSITIONS alat
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H 3.49790500 1.10331477 -1.63103260
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H 1.59703318 7.96075266 1.63101861
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H 1.61115926 3.42881547 2.79757836
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H 3.48377819 5.63524371 -2.79759230
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H 2.91074001 1.00238844 -0.41677384
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H 2.18419571 8.06167889 0.41676493
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H 4.75992695 3.52983433 -0.41677727
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H 0.33501284 5.53422497 0.41676834
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H 2.72824832 1.14243742 1.97791120
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H 2.36668793 7.92162899 -1.97792584
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H 2.38081434 3.38969007 -2.45070113
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H 2.71412514 5.67437022 2.45068649
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H 0.94917121 1.12889343 -1.35519174
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H 4.14576692 7.93517280 1.35517997
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H 1.59830132 3.40314300 -1.35519459
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H 3.49663618 5.66091742 1.35518292
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H 4.51235622 1.16001389 0.77340826
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H 0.58258267 7.90405231 -0.77341991
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H 3.15830788 3.37221148 0.77340658
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H 1.93662878 5.69184887 -0.77341840
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H 0.72942373 1.26173042 0.62669086
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H 4.36551473 7.80233586 -0.62670299
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H 1.81804100 3.27030512 0.62669135
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H 3.27689621 5.79375508 -0.62670351
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K_POINTS automatic
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8 8 8 1 1 1
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CELL_PARAMETERS cubic
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2.56160212 0.00009626 -4.42861435
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-0.02825572 9.06387666 -0.00000600
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2.56159141 0.00009038 4.42860816
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