[Pw_forum] example 5 of example 3

Goranka Bilalbegovic goranka.bilalbegovic at zg.htnet.hr
Sun Mar 21 16:19:09 CET 2004


I am not able to plot correctly a charge density of the relaxed CO 
molecule in the example 3. The postprocessing is done as in the example 
5, but iflag=3, and output_format is for the XCrySDen, or gOpenMol.

When *.xsf file prepared by the pw.2.0.1 (and pw.1.3.0, 1.2.0) opens in 
the XCrySDen, then the display of the CO molecule geometry is in the 
default option display/unit of repetition/unit cell, and this is not 
useful for CO. The choice of the display/unit of 
repetition/translational asymmetric unit cell produces the correct image 
of the CO geometry. However, the charge density is still distributed 
according to the initial unit cell, and this is not the correct geometry.

For the gOpenMol both files *.txt and *.txt.xyz are formed, but the 
number of particles in *.txt.xyz is zero for the CO molecule, and it is 
wrong for larger molecules/clusters.

Thanks for help.
Best regards,

More information about the users mailing list