[Wien] Segmentation fault in lapw0 -eece

[西村 真一]

Hi Peter,

My case.ineece file for TiC example is as follow.
-9.0  1       emin natom
1 1 2         iatom nlorb lorb
HYBR          HYBR / EECE mode
0.25          amount of exact exchange

Are there any problems with this file?

On 2013/09/05, at 15:05, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> Error in case.ineece    ????
> 
> Am 05.09.2013 06:29, schrieb 西村 真一:
>> Dear Wien2k users,
>> 
>> I met problem in -eece calcualtion.
>> The operation I did was as follow;
>> 1. init
>> 2. runsp
>> 3. save -d xxx
>> 4. edit case.ineece (copied from SRC_templates)
>> 5. runsp -eece
>> 
>> After the 2nd lapw2, "x lapw0 -eece" failed.
>> The output is:
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line        Source
>> lapw0              00000000004804A0  MAIN__                    695  lapw0.F
>> lapw0              000000000040388C  Unknown               Unknown  Unknown
>> libc.so.6          00002B38BDBC3C8D  Unknown               Unknown  Unknown
>> lapw0              0000000000403789  Unknown               Unknown  Unknown
>> 0.036u 0.004s 0:00.04 75.0%	0+0k 0+40io 0pf+0w
>> 
>> The line #695 of lapw0.F for ver.12.1 (#704 for ver.13.1) is
>> 	clmsp(j,lm1,jatom,1)=clmsp(j,lm1,jatom,1)*sqfp.
>> 
>> This problem does not occur in WIEN2k ver.11.1a, while ver.12.1 and ver.13.1 gave the same error.
>> The compiler and the linked libraries are same. (Intel Composer XE 2013.5.192)
>> 
>> Thanks in advance,
>> 
>> Shinichi Nishimura
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
> 
> -- 
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html