mirror of https://gitlab.com/QEF/q-e.git
46 lines
1.0 KiB
Plaintext
46 lines
1.0 KiB
Plaintext
&control
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calculation = 'relax',
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restart_mode = 'from_scratch',
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pseudo_dir = '/home/paulatto/ESPRESSO/espresso/pseudo',
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prefix = 'single_+0.10_nob',
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outdir = '/home/paulatto/ESPRESSO/espresso/tempdir/',
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nstep = 300,
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gate = .true.,
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tefield = .true.,
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dipfield = .true.,
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/
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&system
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ibrav = 4,
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celldm(1) = 5.9716,
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celldm(3) = 12,
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nat = 3,
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ntyp = 2,
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ecutwfc = 50,
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ecutrho = 410,
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occupations = 'smearing',
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degauss = 0.002,
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smearing = 'gauss',
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tot_charge = +0.10,
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relaxz = .true.,
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edir = 3,
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zgate = 0.011,
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emaxpos = 0.000001,
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eopreg = 0.01,
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eamp = 0.0,
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/
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&electrons
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conv_thr = 1.0d-9,
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/
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&IONS
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ion_dynamics='bfgs',
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/
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ATOMIC_SPECIES
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Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF
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S 32.066 S.pz-n-rrkjus_psl.0.1.UPF
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ATOMIC_POSITIONS (alat)
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S 0.500000000 0.288675130 2.500000000 0 0 0
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Mo 0.000000000 0.577350270 2.987083433
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S 0.000000000 -0.577350270 3.474835516
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K_POINTS automatic
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16 16 1 0 0 0
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