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

[Burak Himmetoglu]

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.
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> 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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