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

[Bramha Pandey]

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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