[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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