I compile both siesta and sies2xsf with same compiler i.e. ifortbin and do
calculation but still have same problem.
Oleksandr Voznyy <[EMAIL PROTECTED]> wrote: > I have used f77 compiler for
siesta and intel fortran compiler named
> ifrotbin for compiling sies2xsf.
Your XSF file doesn't cont
At this end I see some copying problem, and
it ask me to edit the custom-definition file. What I do at this stage.
Say No here.
After installation try to type
. ~/.bashrc
xcrysden
it should work.
Hi Oleksandr Voznyy,
Thanks for your instruction. However, I am stuck at 'sourcing the profile'.
When I run ./xcConfigure at home directory of XCrySDen, I see some options,
I have chosen yes[y] for all options except for CRYSTAL package.
I have copied your sent ./xcrysden as C:\Documents and
Sett
C:\Documents and Settings\hossain2\
I see "XCrysDen" directory here and it has all the files like (bin, Awk,
contrib etc...). I have pasted xcConfigure files at ..\hossain2\
When in the cygwin window I type ./xcConfigure it shows
$ ./xcConfigure
./xcConfigure: line 39: cd: /cygdrive/c/Docume
I have used f77 compiler for siesta and intel fortran compiler named
ifrotbin for compiling sies2xsf.
Your XSF file doesn't contain RHO data, since it couldn't be read by the
utility.
Use the same compiler and same compiler options - the data in RHO is
binary, so to decode it correctly you h
Dear Simon,
I have used f77 compiler for siesta and intel fortran compiler named ifrotbin
for compiling sies2xsf.
Simon Dubois <[EMAIL PROTECTED]> wrote:
Hello,
your problem seems to be related to the reading of the RHO-file. Indeed,
nspin=192 is reported by rho2xsf! Are you sure that yo
Hello,
your problem seems to be related to the reading of the RHO-file. Indeed,
nspin=192 is reported by rho2xsf! Are you sure that you have used the same
compiler and compilation option both for siesta and rho2xsf
Simon
> Dear Simon,
>
> When i try to convert C.RHO file to C.xsf i got thi
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
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
Sim
Hi,
Thanks for your help. However I still have problems in installation for
Windows. I am using compiled binary as well which is the only option for
Windows installation. When I open cygwin I see its home directory as
C:\Documents and Settings\hossain2\
I see "XCrysDen" directory here and it has
Hi,
I've installed XCrysDen on Windows under cygwin.
It works fine but it really had some problems installing.
I had to use compiled binary.
Also you have to have installed Tcl/Tk (this is a separate package for
Windows http://www.activestate.com/Products/activetcl/) and OpenGL
(Mesa) - I think
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
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 suc
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 fi
Please the attachement. some notes on siesta visualization.
Vikas Thakur
vikas thakur <[EMAIL PROTECTED]> wrote:
Dear Ian,
xcrysden can do it. You can download it from
http://www.xcrysden.org/Download.html .
Good luck.
Vikas Thakur.
Ian Shuttleworth <[EMAIL PROTECTED
Dear Ian,
xcrysden can do it. You can download it from
http://www.xcrysden.org/Download.html .
Good luck.
Vikas Thakur.
Ian Shuttleworth <[EMAIL PROTECTED]> wrote:
Is there any way to visualise the atomic forces? Perhaps a graphics
attachment or package that draws the ion core
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
Hi Scott
The forces of the last iteration are normally printed out at syslabel.FA
unless you set WriteForces to true (or similar, please check the manual,
I don't
remember de name) (altenatively LongOutput to true). In these cases
you'll get the forces at every step in the output file.
Emilio
Hi everybody,
Does anybody know under what conditions the atomic forces are printed out at
the end of a geometry optimization calculation?
I'm trying to optimize the geometry of a molecular crystal in different
conformations. In some conformations (particularly higher symmetry ones) the
atomic fo
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