Dear Wien2K users and developers,
I am new of this code, and I am simulating a system with a rhombohedral cell.

I run the calculation in order to obtain charge density and Coulomb potential 
3D plots (.xsf format), both using the case.inxsf script.

How do I chose for this system
CX, CY and CZ values in the case.inxsf script?

I have seen there is a rhomb_in5 routine, but again it is not clear to me how 
to use it.

In the following, I report the first three lines of the case.struct file, and 
the case.inxsf script,
And I attach the files used for the calculations.

**************************************************

Struct file:

R   LATTICE,NONEQUIV.ATOMS   6  146 R3
MODE OF CALC=RELA unit=bohr
10.539855 10.539855 26.194412 90.000000 90.000000 120.000000

**************************************************

Case.inxsf script:

# This is an inxsf-file
>D9 clmsum # unit # 9 in def-file
>IS # Start of end part of in5-file
RHO
ATU TOT DEBUG # careful VAL/TOT!!!
NONORTHO
>IE # closes what was started with >IS
>C0 0 0 0
>CX ? ? ?
>CY ? ? ?
>CZ ? ? ?
>NX 100 # number of data points in x-direction
>NY 100
>NZ 100
#>IZ 3 2 3 # additional cells in in5-file
#>PS # parallel start
#machine1
#machine1
#>PE # parallel end
#>PM
# End of inxsf-file

**************************************************

I thank you for your help.
Kind Regards



Marta

Attachment: R3c_rhombo.tar.gz
Description: R3c_rhombo.tar.gz

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