mirror of https://gitlab.com/QEF/q-e.git
38 lines
1.0 KiB
Plaintext
38 lines
1.0 KiB
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='C6H6'
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pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
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outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
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/
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&system
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ibrav = 6,
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celldm(1) = 32.0,
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celldm(3) = 0.83,
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nat = 12,
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ntyp = 2,
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ecutwfc = 25,
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ecutrho = 250,
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/
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&electrons
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conv_thr = 1.0d-10
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tqr = .true.
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/
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ATOMIC_SPECIES
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H 1.008 H.pz-rrkjus.UPF
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C 12.011 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS {angstrom}
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C 5.633200899 6.320861303 5.000000000
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C 6.847051545 8.422621957 5.000000000
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C 8.060751351 7.721904557 5.000000000
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C 8.060707879 6.320636665 5.000000000
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C 6.846898786 5.620067381 5.000000000
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C 5.633279551 7.722134449 5.000000000
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H 6.847254360 9.512254789 5.000000000
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H 9.004364510 8.266639340 5.000000000
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H 9.004297495 5.775895755 5.000000000
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H 6.846845929 4.530522778 5.000000000
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H 4.689556006 5.776237709 5.000000000
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H 4.689791688 8.267023318 5.000000000
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K_POINTS {gamma}
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