[Wien] Planes in valence charge densityalpa dashora escribió:

[Pablo de la Mora y Palomar Askinasy]

The best plane is (in file WS2.in5):
1 0 0
0 1 0
1 0 1/2

which is a vertical plane

WS2.in5:
1 0 0 1                     # x, y, z, divisor    of origin
0 1 0 1                     # x, y, z, divisor    of x-end
2 0 1 2                     # x, y, z, divisor    of y-end
3 2 3                       # number of shells
60 60        # number of points in x and y dir, (ratio close to lenght 
ratio
RHO                         #   RHO|DIFF|OVER; ADD|SUB or blank
ANG VAL NODEBUG             #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG
ORTHO                       # optional: ORHO|NONORTHO plotting directions

Note that I put 60 60 so that using in the XTerm the 'rhoplot' you can 
move relatively fast.

an horizontal plane would be
0 0 1/4
1 0 1/4
1 2 1/4
(one has to put orthogonal coordinates and this is an hexagonal system)
0 0 1 4                     # x, y, z, divisor    of origin
4 0 1 4                     # x, y, z, divisor    of x-end
4 8 1 4                     # x, y, z, divisor    of y-end



> 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 WS2 
sample. 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
>
>
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