Dear Prof Blaha,
Thank you very much for your reply and debugging the
problem in this case. As you rightly suggested, I made the changes in the
files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an
extra -C tag. It showed there were a problem in creating
Taro, regarding the first question, changing the RMTs will necessarily
change the energies, but typically one is interested in energy differences
(e.g. From a magnetic to non-magnetic state). If the RMTs are not
radically altered, these should not change much, hence the literature
statement. The
First,
when I change the RMT value, calculation results of energy and volume are
changed. Does RMT value affect the calculation result?
Since I have read the literature which says RMT only affects the speed of the
calculation, I am so confused now.
The RMT values will of course change the
15.04.2013 06:17, Rishi Singh wrote:
I worked on given sample TiC. everything was like TiC earlier
calculations as provided in userguide of wien2k. But Now I am working
on TlCl in same manner It is giving the following error
'DSTART' - can't open unit: 15
'DSTART' -filename:
The units are electrons/atom where multiplicity of sites is taken into
account (and it is only within the muffin tins and for L=0).
I will guess that -cc was probably used for charge convergence,
although since the variables are charge density your second one makes more
sense to me.
Unless you
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