[Wien] lapwsopara error

[Md. Fhokrul Islam]

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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