[Wien] running SCF problems

[Peter Blaha]

Please check:

$WIENROOT/SRC_lapw0/compile.msg
Any errors/warnings during compilation ?

Look into case.clmsum.
Do you see  "normal" numbers, or are they all zero (or nan) ??

Maybe post  case.struct and case.in0 so that we can check your basic 
input files.


Am 08.01.2021 um 07:20 schrieb Ramazan KATIRCI:
> Hello,
> 
> - I am running wien version 19.2 on a machine of Intel(R)Xeon(R) W-2125 CPU @ 4.00GH with
> Ubuntu 20.04.1 LTS WSL on Windows professional workstation, fortran compiler ifort and math libraries mkl.
> 
> I boutght this software (wien2k 19.2) 2-3 weeks ago. I try to install it, but I could not manage.
> init_lapw command is running without problem. But when I start to run SCF. I encountered the problem. The message output is presented below.
> ----------------------------------------------------------------
>>    stop error
> 
> grep: lapw2*.error: No such file or directory
> grep: *scf1*: No such file or directory
> lapw0              0000000000404AEE  Unknown               Unknown  Unknown
> libc-2.31.so       00007FB00CBF70B3  __libc_start_main     Unknown  Unknown
> lapw0              0000000000404BE2  Unknown               Unknown  Unknown
> lapw0              0000000000466136  MAIN__                   2295  lapw0.F
> lapw0              00000000004ADAE9  xcpot1_                     1  xcpot1.f
> libpthread-2.31.s  00007FB0199623C0  Unknown               Unknown  Unknown
> lapw0              0000000000A3385A  Unknown               Unknown  Unknown
> Image              PC                Routine            Line        Source
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> ---------------------------------------------------------------
> 
> I could not solve this problem.
> 
> Although I am a registered user, I cannot reach this website https://www.mail-archive.com/. Therefore, I could not read the messages about this problem on this website. But I read the user manual and searched the other websites. Actually I installed all libraries required in the user manual. Since I bought this software, I couldn't manage to run SCF. I used the TiC example you told in the user manual.
> 
> Please help me as soon as possible to solve this problem.
> 
> Sincerely
> Ramazan Katırcı
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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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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