[Wien] lapwsopara error

Mon Mar 6 09:54:29 CET 2017

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

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