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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Fecher, Gerhard <fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Md.
Fhokrul Islam [fis...@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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--
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--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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