[DFTB-Plus-User] visualisation of potential profile

Khemissi Aicha khemissiaicha8 at gmail.com
Sat Nov 28 08:29:44 CET 2020


Dear DFTB+ users
***i am trying to convert the potential.dat to the cube file  to be plotted
in jmol , by using  this command (manual DFTB+)
*makecube potential.dat [-r refpot] [-b boxfile xfile yfile zfile]*
how can i use this command knowing that i have these files after running
transport calculation !!!
box3d.dat,Xvector.dat,Yvector.dat,Zvector.dat
ps: When I tried to use it,  I got errors like this below.


*usage: makecube [-h] [--xvec XVEC] [--yvec YVEC] [--zvec ZVEC]
    [--reference REFERENCE] [--format FORMAT] source destmakecube: error:
unrecognized arguments: box3d.dat Xvector.dat Yvector.dat Zvector.dat]*
***also ,could you help me if you know,  how can I convert the vtk file to
cube file to be viewed in xcrysden !!!
thanks
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