[Pw_forum] About gaussian cubic format

saqib javaid javaid at ipcms.u-strasbg.fr
Wed Oct 28 16:02:45 CET 2009


Dear PWSCF users,
I have a question regarding gaussian cubic format (output_format=6 in pp 
input file). I have  used this format to get charge density. However, 
the  xyz coordinates of the atoms given in the output file (which should 
be in bohr as per a previous post) do not match the coordinates used in 
SCF input file. I would appreciate if you can clarify this problem.
Secondly, is there any way to increase the no. of mesh points in this 
format.
Thanks in advance for your kind reply
with best regards,
saqib Javaid
Unviersity of Strasbourg, France



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