As posted previously, probably nobody can help you with the information
that you have provided [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ].
Error in LAPW2DM is usually because the calculation fails the spin orbit
determinant (so-det) check [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12513.html ].
Spin orbit calculations might not work correctly unless your using
WIEN2k 14.2 with the source code fix to symmetso's clmchange.f [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
].
Using WIEN2k 14.2 or an older version?
What source code changes have been made (applied or didn't apply the
source code fix to clmchange.f)?
The answers to the two questions above are just another way of saying
the "I am running wien version xxx" as shown at
http://www.wien2k.at/reg_user/mailing_list/ .
Before, you showed that you had a case were E-bottom could not be found
(i.e., was -200) [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14022.html
]. Which is similar to having E-top could not be found [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html
]. From all the recent posts, it can be seen that the problem could be
caused by the input not being ok (usually, a bad struct file or
sometimes a problem with case.in1) [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14049.html ].
If it is a problem with case.in1, information in other files like
case.scf1 might be needed similar to what is shown in the FAQs [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14021.html ,
http://www.wien2k.at/reg_user/faq/scf.html ].
However, I suspect that your problem is more likely with the case.struct
file. The symmetso program might change the symmetry depending on the
direction of magnetization in case.inso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09897.html
]. So the case.struct file before running symmetso and the case.inso
file are not available to us for determining why the outputted
case.struct from symmetso probably has incorrect or missing symmetry
operations that do not pass the so-det check.
On 4/2/2016 1:03 AM, mitra narimani wrote:
Hi dear wien users
When I run my calculations in GGA+U approach, I contact to a problem
in first sycle of my run: error in lapwdm
my calculations are in presence of spin orbit interaction and my case
is Np0.03Sc0.97PdBi. I send this email for the second time, please
help and guide me to solve this problem.
Thank you very much
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