mirror of https://github.com/QMCPACK/qmcpack.git
106 lines
4.1 KiB
Plaintext
106 lines
4.1 KiB
Plaintext
&CONTROL
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calculation = 'nscf'
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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 = 54
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nosym = .true.
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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 7.98176160 0.00000000 0.00000000
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H 1.33029360 1.33029360 1.33029360
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H 2.66058720 0.00000000 0.00000000
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H 3.99088080 1.33029360 1.33029360
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H 5.32117440 0.00000000 0.00000000
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H 6.65146800 1.33029360 1.33029360
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H 0.00000000 2.66058720 0.00000000
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H 1.33029360 3.99088080 1.33029360
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H 2.66058720 2.66058720 0.00000000
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H 3.99088080 3.99088080 1.33029360
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H 5.32117440 2.66058720 0.00000000
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H 6.65146800 3.99088080 1.33029360
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H 0.00000000 5.32117440 0.00000000
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H 1.33029360 6.65146800 1.33029360
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H 2.66058720 5.32117440 0.00000000
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H 3.99088080 6.65146800 1.33029360
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H 5.32117440 5.32117440 0.00000000
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H 6.65146800 6.65146800 1.33029360
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H 0.00000000 0.00000000 2.66058720
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H 1.33029360 1.33029360 3.99088080
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H 2.66058720 0.00000000 2.66058720
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H 3.99088080 1.33029360 3.99088080
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H 5.32117440 0.00000000 2.66058720
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H 6.65146800 1.33029360 3.99088080
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H 0.00000000 2.66058720 2.66058720
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H 1.33029360 3.99088080 3.99088080
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H 2.66058720 2.66058720 2.66058720
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H 3.99088080 3.99088080 3.99088080
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H 5.32117440 2.66058720 2.66058720
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H 6.65146800 3.99088080 3.99088080
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H 0.00000000 5.32117440 2.66058720
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H 1.33029360 6.65146800 3.99088080
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H 2.66058720 5.32117440 2.66058720
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H 3.99088080 6.65146800 3.99088080
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H 5.32117440 5.32117440 2.66058720
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H 6.65146800 6.65146800 3.99088080
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H 0.00000000 0.00000000 5.32117440
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H 1.33029360 1.33029360 6.65146800
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H 2.66058720 0.00000000 5.32117440
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H 3.99088080 1.33029360 6.65146800
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H 5.32117440 0.00000000 5.32117440
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H 6.65146800 1.33029360 6.65146800
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H 0.00000000 2.66058720 5.32117440
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H 1.33029360 3.99088080 6.65146800
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H 2.66058720 2.66058720 5.32117440
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H 3.99088080 3.99088080 6.65146800
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H 5.32117440 2.66058720 5.32117440
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H 6.65146800 3.99088080 6.65146800
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H 0.00000000 5.32117440 5.32117440
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H 1.33029360 6.65146800 6.65146800
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H 2.66058720 5.32117440 5.32117440
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H 3.99088080 6.65146800 6.65146800
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H 5.32117440 5.32117440 5.32117440
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H 6.65146800 6.65146800 6.65146800
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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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7.98176160 0.00000000 0.00000000
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-0.00000000 7.98176160 0.00000000
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-0.00000000 -0.00000000 7.98176160
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