[Pw_forum] xcrysden visualization

Carlo Nervi carlo.nervi at unito.it
Mon Mar 17 16:58:09 CET 2014

Regarding this question, is there any differences in calculating 
structures having the ibrav=-12 or ibrav=0 (and setting the 
corresponding CELL_PARAMETERS)?
In other words the calculations should be equivalent. Is it?
Also, do the calculations in both cases make use of symmetry?

In this case one can use the cif2qe.sh utility to generate the ibrav=0 
input file starting from the corresponding cif file.

As far as I know xcrysgen can handle ibrav=0


Il 17/03/2014 13.16, Tone Kokalj ha scritto:
> On Mon, 2014-03-17 at 17:23 +0530, mayank gupta wrote:
>> Dear users
>> I am not able to visualize the crystal structure with ibrav=-12 flag.
> This is correct; ibrav=-12 is not yet supported by xcrysden.
>>   Please suggest the possible alternatives.
> Here is the trick how you can still see the pertinent structure with
> xcrysden:
> 1. generate your input file
> 2. run pw.x on this input file for, say, only a few seconds, so that the
> initial coordinates are written to output file, i.e.:
> pw.x < file.in > file.out
> (press Control-C after a few seconds)
> 3. visualize the "Initial Coordinates" from this input file, i.e.:
> xcrysden --pwo file.out
> Regards,

Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/

More information about the users mailing list