[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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