[Wien] Segmentation fault in lapw0 -eece

[西村 真一]

> I doubt, that TiC is a meaningful case for -eece !!!
Yes.
I just wanted to confirm the origin of problem with a simple case.

> Checkout  case.clmvalupeece (and dn) files. Do they look ok ?
> (No ****. NaN, only zeros, ...)

There are no ***** or NaN in case.slmval(up/dn)eece files.
All the values for Atom1 are seems normal...


On 2013/09/05, at 15:57, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> The ineece file looks ok.
> 
> I doubt, that TiC is a meaningful case for -eece !!!
> 
> Checkout  case.clmvalupeece (and dn) files. Do they look ok ?
> (No ****. NaN, only zeros, ...)
> 
> 
> On 09/05/2013 08:49 AM, 西村 真一 wrote:
>> 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
>>>> 
>>>> _______________________________________________
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>>>> 
>>> 
>>> -- 
>>> -----------------------------------------
>>> 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
>>> -----------------------------------------
>>> _______________________________________________
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>> 
>> _______________________________________________
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>> 
> 
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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    WWW:
> http://info.tuwien.ac.at/theochem/
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-------------------------------
西村 真一

東京大学 工学系研究科 化学システム工学専攻
山田研究室 主任研究員

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