[Wien] Error in LAPW2DM
Gavin Abo
gsabo at crimson.ua.edu
Tue Jul 7 19:06:29 CEST 2015
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:
>
> 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
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
> 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
> <mailto:rahnama at hsu.ac.ir> wrote:
>
> 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
>
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