a) If one want to have some low symmetry (eg. P1) you should "label" the
atoms. This means, in your supercell, call the atoms like
"U 1" or
"Si1", (any number in 3rd place will make this atom nonequivalent
to non-labeled atoms (or to other labelled atoms).
So just label enough atoms until
Dear Peter
Of course I repeated that calculation few times, every time with a new
session name and new directory
Still without success.
The reason I didn't want to use that higher symmetry was to do relaxation
of the atoms (and vacancy) without enforcing symmetry considerations.
Best regards,
a) You must not ignore warnings of nn (and of sgroup).
b) If you do and continue the initialization until it stops, it has
created a wrong case.inst file, and thus this file must be removed
again before you make a new trial (or make a new directory and copy just
the case.struct file. So
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