Hi Peter,
The updated symmetso solved my problem with the SELECT error, and also
the lapwdm can run after the spin-orbit coupling calculation.
Thank you very much!
Regards,
Wenhu
On Wed, Jun 17, 2015 at 1:09 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
Did you follow the recent mailing
Dear Peter,
Thanks a lot for your reply.
I followed your suggestion and initialized spin-orbit calculation by
committing to the new structure file generated in the initso_lapw
step. (I attached case.struct, case.in1, and case.inso below)
Then I executed
runsp_lapw -so -cc 0.0001 -ec
Hello Laurence,
I meant U=2.4eV. It was a stupid mistake... Thanks for pointing that out.
But it appears not to be the reason for the lapwdm error...
Regards,
Wenhu
On Mon, Jun 15, 2015 at 11:39 PM, Laurence Marks
l-ma...@northwestern.edu wrote:
Did you really mean to run with a U of 32eV? Or
Hello Gavin,
I checked the 'case.outputdmup' file, it is indeed the error you
mentioned (a very small so-det value).
Best regards,
Wenhu
On Tue, Jun 16, 2015 at 4:39 AM, Gavin Abo gs...@crimson.ua.edu wrote:
Dear Prof. Blaha,
Having just stop error (and Error in LAPW2DM) seems similar to
Did you follow the recent mailing list post about an update of symmetso ?
When symmetso breaks symmetry and splits atoms, there was a bug in the
automatic adaption of the clmsum files.
Please search the mailinglist and apply this patch to symmetso, restore your
non-so calculation and
rerun
Dear Prof. Blaha,
Having just stop error (and Error in LAPW2DM) seems similar to
before [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html
].
Perhaps, it would help in a future release to have an additional more
distinct error message generated in the standard
Has spin-orbit been properly initialized (with the requested magnetization
direction ?
I do not see the symmetry operations from initso in your
struct file (and you do not show your case.in so file).
lapwdm with -so checks the symmetry (needs to do a symmetrization of the dmats)
and will
Did you really mean to run with a U of 32eV? Or did you intend to use
2.4eV, I.e. 0.176 in case.inorb?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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