[Wien] lapwsopara error

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Mar 6 10:54:41 CET 2017 

Only you can find the real reason for this problem.

You are saying that you can find all 9*2 lapw1 calculations worked ?

Check

ls -als *scf1*
ls -als *energy*
ls -als *vector*   (are you using SRCATCH ?, the search for the vector 
files in the corresponding scratch directories.

If they are all ok and complete, you can try to run lapwso individually 
for all 9 cases:

time lapwso uplapwso_1.def    runs specifically the calculation 
producing the scfsoup_1 and *vectorso*_1  files.

Check the corresponding outputso*_1 file, and then check for any error 
or if the vector/scfso files have been created now.

Possible problems: memory ? disk space ? network problems ?
Most likely, the 2 directions have different symmetry, .... and thus 
requirements.

Best regards


On 03/06/2017 09:54 AM, Md. Fhokrul Islam wrote:
> Hi Gerhard,
>
>
> Thanks for your reply. I did full SO initialization for each
> magnetization direction (M).
>
> And just to make sure, I repeated the same calculation twice but each
> time I got
>
> the same error. I understand 9 k-point may not give very accurate
> anisotropy and
>
> I will also test with larger k-mesh but my problem is lapwsopara fails
> only for M
>
> along 001 and as I mentioned for some k-points it couldn't write
> case.scfso file.
>
>
>
> Regards,
>
> Fhokrul
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Fecher, Gerhard <fecher at uni-mainz.de>
> *Sent:* Monday, March 6, 2017 8:07 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] lapwsopara error
>
> From your description, it seems you changed only the case.inso but you
> did not do a full SO initialisation (symmetso, kgen, etc.), did you ?
>
> By the way, calculation of magnetic anisotropy is a matter of brute
> force with respect to number of k points etc., and I think that 9 k
> points only are by far not enough.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Md.
> Fhokrul Islam [fislam at hotmail.com]
> Gesendet: Sonntag, 5. März 2017 22:14
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] lapwsopara error
>
> Hi Prof Blaha and Wien2k users,
>
>
> I am trying to do anisotropy calculation of some magnetic impurities in
> bulk Sb2Se3 topological
>
> insulator using force theorem. It works fine if I chose magnetization
> axis in the xy-plane (1 1 0 in
>
> case.inso file) but it crashes when magnetization is along z-axis (0 0 1
> in case inso). I tried with
>
> two different types of impurity (Mn and Cr) but in both cases I get the
> same error message:
>
>
> Output file:
>
>
> **  LAPWSO crashed!
> 51852.372u 93.264s 1:56:04.17 745.8%    0+0k 376+11416648io 12pf+0w
> error: command   /pfs/nobackup/home/e/eisfh/SRC/Wien2k_16/lapwsopara -up
> -c uplapwso.def   failed
>
> Error file:
> (15 more lapw1 lines above)
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> forrtl: severe (24): end-of-file during read, unit 30, file
> /pfs/nobackup/home/e/eisfh/WIEN2k/Sb2Te3/Bulk/MAE_FT/001/1Mn/1Mn.energysoup_1
> Image              PC                Routine            Line        Source
> lapw2c             00000000006E4A9C  Unknown               Unknown  Unknown
> lapw2c             0000000000712E75  Unknown               Unknown  Unknown
> lapw2c             0000000000425390  fermi_                     43
> fermi_tmp_.F
> lapw2c             0000000000454D31  MAIN__                    375
> lapw2_tmp_.F
> lapw2c             000000000040366E  Unknown               Unknown  Unknown
> libc-2.23.so       00002B2573B34830  __libc_start_main     Unknown  Unknown
> lapw2c             0000000000403569  Unknown               Unknown  Unknown
>
> I have checked the the size of case.scfso files and clearly 4 of them
> are much smaller (I have used
> 9 k-points for both calculations). I have checked one of the files
> case.scfso_1 and it is incomplete.
> It didn't write out energy eigenvalues. The corresponding output files
> from lapw1, case.scf1up_1 (dn)
> are fine. So I am not sure what is the problem. Any help will be much
> appreciated.
>
> -rw-r--r-- 1 eisfh folk 15898 Mar  5 17:10 1Mn.scfso_1
> -rw-r--r-- 1 eisfh folk 77237 Mar  5 19:04 1Mn.scfso_2
> -rw-r--r-- 1 eisfh folk 77349 Mar  5 19:05 1Mn.scfso_3
> -rw-r--r-- 1 eisfh folk 77237 Mar  5 18:59 1Mn.scfso_4
> -rw-r--r-- 1 eisfh folk 15898 Mar  5 17:10 1Mn.scfso_5
> -rw-r--r-- 1 eisfh folk 77237 Mar  5 18:59 1Mn.scfso_6
> -rw-r--r-- 1 eisfh folk 15898 Mar  5 17:10 1Mn.scfso_7
> -rw-r--r-- 1 eisfh folk 15898 Mar  5 17:10 1Mn.scfso_8
> -rw-r--r-- 1 eisfh folk 77250 Mar  5 19:04 1Mn.scfso_9
>
>
> Thanks,
> Fhokrul
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> Wien -- A Mailing list for WIEN2k users
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> zeus.theochem.tuwien.ac.at
> A Mailing list for WIEN2k users. Please post questions, suggestions or
> comments about WIEN2k ONLY in this list. Please follow the following
> "Nettiquette" (depending ...
>
>
>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------

More information about the Wien mailing list