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

[Jarkko Vähäkangas]

Hi,
thank you for the help. I did what you suggested and g-tensor and hyperfine work now.

Regards, Jarkko

On 16 Aug 2014, at 18:43, Davide Ceresoli <davide.ceresoli at istm.cnr.it> wrote:

> 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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