Dear Wien2k users,
I am new user of Wien2k. I wish to plot valence charge density and difference in valence charge density (for 100, 110 and 001 planes) for WS2sample. The structure file is as follows: WS2 H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc MODE OF CALC=RELA unit=ang 5.958309 5.958309 23.287104 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666666 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333334 Z=0.75000000 W NPT= 781 R0=0.00000500 RMT= 2.4100 Z: 74.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666666 Z=0.62100000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333334 Z=0.37900000 -2: X=0.66666667 Y=0.33333333 Z=0.12100000 -2: X=0.33333333 Y=0.66666667 Z=0.87900000 S NPT= 781 R0=0.00010000 RMT= 2.1300 Z: 16.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS I am unable to locate the input for the specific plane in case.in5 file. I have also tried Xcrysden to plot it but again the identification of specific plane remains uncertain. Can you please guide me how to plot valence charge densities and difference density (crystalline minus superposed atomic densities) for specific planes? Thank you in advance. -- Alpa Dashora -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090925/fd3cf82e/attachment.htm>