[Wien] lapwso error

魏诗如 wsr20 at mails.tsinghua.edu.cn
Mon Jul 11 18:11:23 CEST 2022


Dear Wien2k users/team:
I am running wien2k_21.1 on my linux system(CentOS 7.5.1804), compiling wien2k with these setting:
fortran:ifort
c:icc
parallel:mpiifort
fftw-3.3.10
elpa_2021.11.001

I have some question about SO calculation(run_lapw -so)

First, I perfromed a SR calculation and everything seemed correct. Then running init_so_lapw as default: SO for all elements, EMAX: 5.0Ryd, RLO: NONE, and non-spinpolarized.
When run_lapw -so,a error occurred in lapwso:

 LAPW0 END
 LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
lapwso             000000000046B50A  Unknown               Unknown  Unknown
libpthread-2.17.s  00002B2A7B4FE5E0  Unknown               Unknown  Unknown
libiomp5.so        00002B2A7BD50E4B  Unknown               Unknown  Unknown
libiomp5.so        00002B2A7BD50B99  Unknown               Unknown  Unknown
libiomp5.so        00002B2A7BD526A9  Unknown               Unknown  Unknown
libiomp5.so        00002B2A7BD53D38  Unknown               Unknown  Unknown
libiomp5.so        00002B2A7BD4A476  Unknown               Unknown  Unknown
lapwso             000000000049BF3D  Unknown               Unknown  Unknown
lapwso             000000000044A64C  kptout_                   192  kptout.F
lapwso             000000000042CEA8  MAIN__                    614  lapwso.F
lapwso             00000000004067A2  Unknown               Unknown  Unknown
libc-2.17.so       00002B2A847F6C05  __libc_start_main     Unknown  Unknown
lapwso             00000000004066A9  Unknown               Unknown  Unknown

I searched the wien2k-mailinglist but it did not solve this problem. 
However, I found a bigger EMAX in case.in1 can help solve this problem well, and "RLO:ALL" sometime worked, too.

I wonder whether small EMAX will cause this error if compiling correctly, and what is the difference between EMAX in case.in1 and EMAX in case.inso.

Thank you very much.


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