[Wien] please help about error in lapwdm in GGA+U approach‏

[Gavin Abo]

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