[Wien] Error in LAPW2DM
rahnama at hsu.ac.ir
rahnama at hsu.ac.ir
Thu Jul 9 10:34:18 CEST 2015
Dear Gavin,
Thank you very much for your email. This error is solved.
Yours,
Hossein
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 8:06:29 PM
Subject: Re: [Wien] Error in LAPW2DM
As you can see in EuFe4Sb12.outputdmup, the problem is that your 'so-det' value is zero. This probably means that the spin-oribit symmetry operations are missing in your EuFe4Sb12.struct file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12511.html ].
Example struct files with and without spin-orbit symmetry operations can be seen in the post at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12516.html
As you can see, the struct file without spin-orbit symmetry operations has:
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0 -1 0 0.00000000
0 0 -1 0.00000000
1
-1 0 0 0.00000000
0 -1 0 0.00000000
0 0 1 0.00000000
...
The struct file with spin-orbit symmetry operations has:
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0 -1 0 0.00000000
0 0 -1 0.00000000
1 A 1 so. oper. type orig. index
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
...
Your EuFe4Sb12.struct has spin-oribit symmetry operations (so. oper. type orig. index)?
The spin-oribit symmetry operations should be added when you answered during initso:
Do you have a spinpolarized case (and want to run symmetso) ? (y/N) y
Do you want to use the new structure for SO calculations ? (y/N) y
On 7/7/2015 5:41 AM, rahnama at hsu.ac.ir wrote:
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:
BQ_BEGIN
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
BQ_END
BQ_END
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