[Pw_forum] Error:: lda_plus_u calculation but Hubbard_l not set

[Bramha Pandey]

Dear Burak, Thank you very much. After setting the hubbard_l for 'As' it is
not complaining.



On Fri, Oct 5, 2012 at 9:13 AM, Burak Himmetoglu <himm0013 at umn.edu> wrote:

> Dear Brahma,
>
> set_hubbard_l.f90 is in espresso-5.0.1/flib/ directory. If you look into
> it, you can see that Ga is specified. However, As is not. If you defined
> some Hubbard_U on As (which might be an infinitesimal value), the code will
> complain.
>
> If you want to specify some U (finite or infinitesimal) on As, you can do
> it by inserting a line for As in set_hubbard_l.f90
> in espresso-5.0.1/flib/ and modifying tabd.f90 in PW/src/.
>
> Best regards,
>
> Burak
>
>
> On Thu, Oct 4, 2012 at 10:30 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote:
>
>> Dear Burak
>> i was using GaAs in ZB structure and want to calculate the U value only
>> for Ga so i only put the magnitization and hubbard_(U) only for 'Ga'
>> and not for 'As'.
>>
>> On Fri, Oct 5, 2012 at 7:38 AM, Burak Himmetoglu <himm0013 at umn.edu>wrote:
>>
>>> Dear Brahma,
>>>
>>> What material are you working on? Maybe you have other atoms in the unit
>>> cell whose hubbard_l values are not set yet.
>>>
>>> Best regards,
>>>
>>> Burak Himmetoglu
>>> Post-doctoral associate
>>> University of Minnesota
>>>
>>>  On Thu, Oct 4, 2012 at 8:35 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote:
>>>
>>>>  Dear Developers and Users'
>>>> I am trying to calculate the hubbard 'U' value of 'Ga' but following
>>>> error was coming. I was searched tabd.f90 in which 'Ga' is included but
>>>> i  have not found where is the Hubbard_l is to be set in espresso-5.0.1
>>>> version? As if i recalled correctly in privious version there is a
>>>> provision for the setting of Hubbard_l parameter for the element but i am
>>>> so blind that cannot able to see that file in qe-5.0.1.
>>>>
>>>> Serial version
>>>>
>>>>      Current dimensions of program PWSCF are:
>>>>      Max number of different atomic species (ntypx) = 10
>>>>      Max number of k-points (npk) =  40000
>>>>      Max angular momentum in pseudopotentials (lmaxx) =  3
>>>>      Waiting for input...
>>>>      Reading input from standard input
>>>>                file Ga.pbe-dn-rrkjus.UPF: wavefunction(s)  4S 3D
>>>> renormalized
>>>>
>>>>
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>      Error in routine setup (1):
>>>>      lda_plus_u calculation but Hubbard_l not set
>>>>
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>  Please help me in this regard. Any comment is appreciable.
>>>>
>>>> --
>>>> Thanks and Regards
>>>> Bramha Prasad Pandey
>>>> Ph.D Student Indian School of Mines(ISM)
>>>> Dhanbad, INDIA.
>>>>
>>>>
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>>>>
>>>
>>>
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>>
>>
>>
>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> Ph.D Student Indian School of Mines(ISM)
>> Dhanbad, INDIA.
>>
>>
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>>
>
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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