Strange problem when writing xsf files
V.7.3 of pp.x misses some atomic symbols when writing xsf files. Did not happen with v.7.2. See the charge density files produced by the attached script (courtesy Francesco Filippone, ISM-CNR)
run_Difenolo.vdW.paw.debug_intel
CRYSTAL
PRIMVEC
21.167088436 0.000000000 0.000000000
0.000000000 21.167088436 0.000000000
0.000000000 0.000000000 21.167088436
PRIMCOORD
26 1
10.908655945 9.625832753 10.740159015
C 11.532675996 7.363010190 10.505151997
C 10.523715811 8.328146575 10.587188147
C 8.857779008 6.596454911 10.353076677
C 9.181564722 7.942723316 10.511929761
C 11.195179296 6.023028711 10.346407746
C 9.858019463 5.629093109 10.269888751
O 10.138895743 10.237687764 10.737073235
O 9.600180708 4.575260364 10.140355082
O 11.989456159 5.274732722 10.278646012
O 7.806560741 6.302163756 10.295946466
O 8.394214097 8.701677346 10.576000435
O 12.575345928 7.685504843 10.564690916
9.430513229 12.041305771 10.715423975
C 9.925325043 14.404801671 10.487616548
C 10.339509389 13.078754280 10.610884228
C 12.636857066 13.770706914 10.515313405
C 11.695137193 12.751951401 10.628944211
C 10.881578366 15.413324309 10.373411915
C 12.239624592 15.101717788 10.385617955
O 8.524382299 12.397211379 10.663556403
O 12.987491848 15.892382252 10.289591159
O 10.557513415 16.452513010 10.271624703
O 13.699688069 13.514241939 10.525452150
O 11.997014522 11.707025212 10.723913693
O 8.857541342 14.650712236 10.479407006
BEGIN_BLOCK_DATAGRID_3DEdited by giannozz