[Pw_forum] GIPAW (svn rev. 394) problems with g-tensor

[Davide Ceresoli]

Dear Jakko,
     it used to work in earlier version of Quantum-Espresso.
Please, change line 70 of gipaw_setup.f90 to:

   if (two_fermi_energies .and. lgauss) &

and recompile. I'll commit the change as soon as possible.

Best,
     Davide



On 08/15/2014 11:43 AM, Jarkko Vähäkangas wrote:
> Hi again,
>
> I apologize to bother forum users with this issue again. Has anybody had this particular problem? I just want to have workable gipaw to calculate EPR...
>
> BR, Jarkko
>
> On 13 Aug 2014, at 14:14, Jarkko Vähäkangas <jarkko.vahakangas at oulu.fi> wrote:
>
>> Hello QE and GIPAW developers,
>>
>> I get following error message when I try to run GIPAW (svn rev. 394) for EPR (g-tensor/hyperfine) in QE with svn rev. is 11137:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> 	task #	1
>> 	from gipaw_setup : error #
>> 	GIPAW + two Fermi energies not implemented
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> So, have you any idea where is the problem? Otherwise GIPAW works without errors (e.g. NMR module).
>>
>> I appreciate any help regarding this issue.
>>
>> Regards
>> Jarkko Vähäkangas
>> Ph.D student, University of Oulu, Finland
>>
>>
>>
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>
>
>

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
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