Implemented a converter from a CRYSTAL23 output file [https://www.cry…

…stal.unito.it] to the TREX-IO format.

data/crystal23_mgo_lda.d12

@@ -0,0 +1,100 @@
+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