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

[Stefano de Gironcoli]

Dear Brahma,
      this is good.. but please take in consideration that this probably 
means that you are applying some Hubbard_U of Hubbard_alpha to As in 
spite of the fact you think you are not doing that.
      keep in mind that the index of Hubbard_U is the atomic type not 
the atom number... so if As it the first species in the pseudopotential 
list but the second atom in the atom list, Hubbard_U(1)  will operate on 
all As atoms in the system
Hope this helps

stefano


On 10/05/2012 06:33 PM, Bramha Pandey wrote:
> 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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>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
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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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