[Wien] Error in LAPW2DM

Tue Jul 7 13:41:19 CEST 2015

Dear Gavin 
Thank you very much for your response. Dear, after I performed compilations according to your comments,    this error is appeared in scf calculations: 
Error: check so-det value(s) in case.outputdm[up/dn] 
Please if it is possible for you let me know how to solve this problem. 
Yours. 
Hossein 

EuFe4Sb12.outputdmup is as follows: 

MAGNETIC SYSTEM WITH SPIN-ORBIT COUPLING 

ATOMS AND ORB. NUMBERS TO BE CONSIDERED: 
ATOM TYPE 1 L: 3 
ATOM TYPE 2 L: 2 
ATOM TYPE 3 L: 2 

-------------------------------------------------- 
S T R U C T U R A L I N F O R M A T I O N 
-------------------------------------------------- 

SUBSTANCE = Title 

LATTICE = B 
LATTICE CONSTANTS ARE = 17.1050520 17.1050520 17.1050520 
NUMBER OF ATOMS IN UNITCELL = 3 
MODE OF CALCULATION IS = RELA 
BR1, BR2 
0.36733 0.00000 0.00000 0.00000 0.36733 0.36733 
0.00000 0.36733 0.00000 0.36733 0.00000 0.36733 
0.00000 0.00000 0.36733 0.36733 0.36733 0.00000 
alpha test 1.57079632679490 1.57079632679490 
1.57079632679490 
SO= T 
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 
alpha test 1.57079632679490 1.57079632679490 
1.57079632679490 
alpha test 1.57079632679490 1.57079632679490 
1.57079632679490 
0.0 0.0 angle (M,z), angle (M,x) deg 
SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM 

symm. operation 2 so-det= 0.000000000000000E+000 

From: "Gavin Abo" <gsabo at crimson.ua.edu> 
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, July 7, 2015 4:39:23 AM 
Subject: Re: [Wien] Error in LAPW2DM 

Yes, I'm creating the patches from the files. 

For example, if you have a 'new' source code file with changes that were made to the 'old' source code file, I create the patch file with [ https://en.wikipedia.org/wiki/Patch_(Unix) ]: 

diff old.f new.f > my.patch 

So the patch just contains the text differences between the two files (old.f and new.f). 

So I used SRC_symmetso/clmchange.f in the original WIEN2k 14.2 archive (WIEN2k_14.2.tar). I saved the clmchange.f attachment from the post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html ] as clmchange_new.f. 

Then, I generated the patch with: 

diff clmchange.f clmchange_new.f > clmchange.patch 

This can be convenient, because the -b option can be used to create a backup of the original file or -R can be used to reverse the changes when using patch [ http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html ]. 

If you are managing a large set of patches, there is also quilt [ http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html ]. 

On 7/6/2015 6:59 PM, Laurence Marks wrote: 

Dear Gavin, 

I like the idea of a patch directory. You are creating them from the files? 

--- 
Professor Laurence Marks 
Department of Materials Science and Engineering 
Northwestern University 
http://www.numis.northwestern.edu 
Corrosion in 4D http://MURI4D.numis.northwestern.edu 
Co-Editor, Acta Cryst A 
"Research is to see what everybody else has seen, and to think what nobody else has thought" 
Albert Szent-Gyorgi 
On Jul 6, 2015 19:19, "Gavin Abo" < gsabo at crimson.ua.edu > wrote: 

BQ_BEGIN

Did you apply the source code fix to symmetso's clmchange.f of WIEN2k 14.2 and accept the new structure generated by symmetso during initso [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html ]? 

There is clmchange.f at: 

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html 

or you might be interested in using clmchange.patch instead at: 

https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 

(click "WIEN2k-Patches" link, then "Download ZIP" button) 

On 7/6/2015 4:05 AM, rahnama at hsu.ac.ir wrote: 

BQ_BEGIN

Dear Wien2k users,
I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having problem at the lapwdm step when both -so and -orb are turned on(Error in LAPW2DM). Also,There is not any errors if I run with only the -orb option (no spin-orbit coupling)or visa versa. 
Your guidance to solve this problem will be greatly appreciated.
Yours,
Hossein 

BQ_END

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BQ_END

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