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Implemented a converter from a CRYSTAL23 output file [https://www.cry…
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…stal.unito.it] to the TREX-IO format.
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kousuke-nakano committed Feb 25, 2024
1 parent 912cbd4 commit 14650a6
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100 changes: 100 additions & 0 deletions data/crystal23_mgo_lda.d12
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MGO BULK
CRYSTAL
0 0 0
225
4.217
2
212 0. 0. 0.
208 0.5 0.5 0.5
SUPERCON
1. 0. 0.
0. 1. 0.
0. 0. 1.
SYMMREMO
END
212 3
INPUT
2 3 2 2 0 0 0
6.048538 2.0000000 -1
2.796989 12.097075 1
2.547408 -17.108313 0
5.936017 6.4286310 0
1.592891 14.195491 0
1.583969 3.3150690 0
1.077297 4.4030250 0
0 0 8 2.0 1
51.711283 0.000083
22.892200 -0.000504
10.134207 0.002477
4.4863380 -0.035477
1.9860680 0.300679
0.8792180 -1.149472
0.3892230 -0.471531
0.1723060 1.517235
0 2 8 0.0 1
13.152061 0.004595
6.9794760 -0.011998
3.7038360 0.147547
1.9655350 0.189666
1.0430610 -0.177158
0.5535270 -1.874453
0.2937430 3.963334
0.1558820 -1.689637
0 3 1 0.0 1
0.1452900 1.000000
208 5
INPUT
6 3 1 0 0 0 0
12.30997 6.000000 -1
14.76962 73.85984 1
13.71419 -47.87600 0
13.65512 85.86406 0
0 0 9 2.0 1
54.775216 -0.001244
25.616801 0.010733
11.980245 0.001889
6.9923170 -0.174254
2.6202770 0.001762
1.2254290 0.316185
0.5777970 0.451202
0.2680220 0.312153
0.1253460 0.051117
0 0 1 0.0 1
0.2585510 1.000000
0 2 8 4.0 1
22.217266 0.010704
10.747550 0.037402
5.3157850 0.082032
2.6607610 0.166071
1.3318160 0.242704
0.6786260 0.286965
0.3336730 0.269793
0.1670170 0.149638
0 2 1 0.0 1
0.2678650 1.000000
0 3 1 0.0 1
1.2327530 1.000000
99 0
END
DFT
EXCHANGE
LDA
CORRELAT
PZ
END
TOLINTEG
7 7 7 7 14
TOLDEE
7
SHRINK
4 4
NODIIS
NODIRECT
PRINTOUT
KWEIGHTS
END
SETPRINT
1
67 -536
END
END
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