[Wien] Segmentation fault in lapw0 -eece

[Peter Blaha]

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
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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    WWW:
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