mirror of https://gitlab.com/QEF/q-e.git
61 lines
1.4 KiB
Plaintext
61 lines
1.4 KiB
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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calculation='scf'
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tprnfor = .true.
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tstress=.true.
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/
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&SYSTEM
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ibrav = 0
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nat = 28
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ntyp = 3
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ecutwfc = 40
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vdw_corr = 'mbd'
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ts_vdw_isolated = .FALSE.
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/
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&ELECTRONS
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conv_thr=1.0e-7
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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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C 12.011 C.pbe-hgh.UPF
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O 15.999 O.pbe-hgh.UPF
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H 1.008 H.pbe-hgh.UPF
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K_POINTS automatic
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1 1 1 0 0 0
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ATOMIC_POSITIONS {angstrom}
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H 5.18880 7.27720 4.60380
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H 0.13090 1.46300 0.49550
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H 5.26190 5.83320 2.05090
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H 0.05780 2.90710 3.04830
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H 0.99920 7.80180 0.72890
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H 4.32060 0.93850 4.37030
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H 0.92610 5.30860 3.28180
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H 4.39360 3.43170 1.81750
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H 2.91770 7.73000 3.02560
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H 2.40200 1.01020 2.07370
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H 2.99080 5.38030 0.47270
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H 2.32900 3.35990 4.62650
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C 0.30810 8.14950 4.94730
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C 5.01170 0.59070 0.15190
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C 0.38110 4.96080 2.39450
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C 4.93860 3.77940 2.70480
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C 1.32350 8.44680 3.87140
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C 3.99630 0.29350 1.22780
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C 1.39650 4.66360 1.31850
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C 3.92320 4.07670 3.78070
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O 1.27950 0.70910 3.14440
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O 4.04030 8.03110 1.95480
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O 1.35260 3.66100 0.59160
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O 3.96720 5.07920 4.50770
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O 2.25880 7.51930 3.77840
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O 3.06090 1.22090 1.32080
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O 2.33190 5.59100 1.22550
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O 2.98780 3.14920 3.87370
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