Dear Alexander,
Now I can use your modified rho2cube or grid2cube to convert the TOCH to cube
format.
In order to make grid2cube work with TOCH, one need to add a line at the head
of the grid2cube.f file:
if (task .eq. 'toch') then
fnamein = paste(sysname,'.TOCH')
maybe the parameter maxp need to be enlarged denpend on the grid mesh you used.
But how can understand the difference between the Bader analysis for SIESTA and
Guassion 03 calculation for the same system.
Is it because the electron density obtained from SIESTA and Guassion 03 are
quite different. For Bader analysis is denpend on only the spatial electron
density.
Best
Guangping
2011-04-09
Guangping Zhang
发件人: Alexander Vozny <ovoz...@gmail.com>
发送时间: 2011-04-08 23:28
主 题: Re: [SIESTA-L] Strange Mulliken Charges
收件人: siesta-l@uam.es
> Can you do me a fovor to tell me how to convert the .TOCH to a cube
> format file. Denchar use .DM file generate the .RHO and .DRHO file in
> cube format.
Yes, you are right, sorry.
You have to use the /SIESTA/Util/Grid/grid2cube utility instead of Denchar.
