[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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