Dear Simon,
When i try to convert C.RHO file to C.xsf i got this type of message. Is
there any errror in this
[EMAIL PROTECTED] 30]# /root/Latest/rho2xsf
Specify SystemLabel (or 'siesta' if none): C
Now define the grid cell for your XCrysDen plot.
Note that it can be arbitrarily chosen with respect to the Siesta simulation
cell, and it needs not to be orthogonal. We'll define it by the origin point
and three spanning vectors. They can be given in Bohr or Ang.
Would you use Bohr (B) or Ang (A) ? A
Enter origin point in Ang : -3 -3 0
Enter 1st spanning vector in Ang : 6 0 0
Enter 2nd spanning vector in Ang : 0 6 0
Enter 3rd spanning vector in Ang : 0 0 6
The box contains 18 atoms.
Now define the grid. If you want it two-dimensional,
give 1 as number of grid points along one spanning vector.
Enter number of grid points along three vectors: 50 50 50
Add grid property (LDOS, RHO, ...; or BYE if none): RHO
Found and opened: C.RHO
mesh0 = ( 0 16 0 ), nspin= 192
forrtl: severe (71): integer divide by zero
Image PC Routine Line Source
rho2xsf 0804CBDA Unknown Unknown Unknown
rho2xsf 0804B5F3 Unknown Unknown Unknown
rho2xsf 080493FA Unknown Unknown Unknown
libc.so.6 009E7DE3 Unknown Unknown Unknown
rho2xsf 08049331 Unknown Unknown Unknown
[EMAIL PROTECTED] 30]#
I got C.xsf file which i have send by attachment in previous mail.
And after this when i try to view this C.xsf file with xcrysden it give me
error
ERROR: ERROR: An Error occured, while reading XSF file
/root/xcrys_temp/xc_5998/C.XSF.raw
Where is the error. Is there any wrong with the information io give to
convert rho to xsf?
Thanks.
Vikas Thakur.
vikas thakur <[EMAIL PROTECTED]> wrote:
Dear Simon,
I am sending my C.xsf file by attachment please check it
Thanking you. Good Luck
Vikas Thakur
Simon Dubois <[EMAIL PROTECTED]> wrote:
Dear Vikas,
If the .xsf file is not too big, you may send it and it will probably be
possible to see what is wrong with it....
Simon
> Dear Zubaer,
>
> I have installed xcrysden in linux machine so dont have any idea in
> windows. But when i was installing it, it gives me lots of errors and i
> was not able to install it. Then i choose pre compiled version with all
> library include which are needed by xcrysden and installed it
> successfully.It works nice. I think u can install a pre compiled
> version. Hope it will work.
> About compiling f files in SIESTA/Util/Contrib/APostnikov/*.f
> .............. i do not get any error. But rho2xsf conversion is not
> going properly. it is prepairing file *.xsf but when i try to view it
> using xcrysden it gives error in .xsf file. So somthing is wrong
> somewhere. If i get any information and success regarding this i will
> convay it to you.
>
> If any one can help me to troubleshoot this problem.
> Thanking you.
> Good luck.
>
> Vikas Thakur
>
> zubaer wrote:
> Hi Vikas,
>
> Did you have any experience in installing XCrysDen in windows machine. I
> tried to follow the steps as suggested, but seems its not working
> properly. I could not compile ./xcConfigure. Also, did you find any
> problem in compiling f files SIESTA/Util/Contrib/APostnikov/*.f to convert
> rho files to xsf files? When I compile, it shows lots of undefined
> variables!
>
> I would appreciate any help.
>
> Thanks,
> Zubaer
>
>
> On Nov 7, 2007 12:58 AM, vikas thakur wrote:
> Please the attachement. some notes on siesta visualization.
>
> Vikas Thakur
>
>
> vikas thakur wrote:
>
>
>
> Dear Ian,
>
> xcrysden can do it. You can download it from
> http://www.xcrysden.org/Download.html .
>
> Good luck.
>
> Vikas Thakur.
>
> Ian Shuttleworth wrote:
> Is there any way to visualise the atomic forces? Perhaps a graphics
> attachment or package that draws the ion cores, then the force vector of
> each atom with the origin at the atom.
>
> Thanks
>
> Ian Shuttleworth
>
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