mirror of https://gitlab.com/QEF/q-e.git
38 lines
881 B
Plaintext
38 lines
881 B
Plaintext
############################################################
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## Succinic acid molecular crystal from the X23 dataset
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############################################################
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&CONTROL
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verbosity='high'
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calculation='scf'
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outdir='./out',
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/
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&SYSTEM
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ibrav = 0
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nat = 4
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ntyp = 2
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ecutwfc = 80
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input_dft = 'b3lyp',
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/
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&ELECTRONS
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diagonalization='david'
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conv_thr = 1.0e-8
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exx_maxstep = 2
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/
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CELL_PARAMETERS {angstrom}
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5.4658881 0.0000000 -0.0064642
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0.0000000 8.7402311 0.0000000
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-0.1461485 0.0000000 5.1056962
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ATOMIC_SPECIES
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N 14.0067 N.blyp-mt.UPF
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H 1.008 H.blyp-hgh.UPF
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ATOMIC_POSITIONS {angstrom}
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N -5.56689 1.39187 0.00000
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H -4.54689 1.39187 0.00000
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H -5.90689 2.06240 0.68934
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H -5.90689 0.45962 0.23602
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K_POINTS {tpiba}
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1
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0.0 0.0 0.0 1.0
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