[Pw_forum] Error:: lda_plus_u calculation but Hubbard_l not set
Stefano de Gironcoli
degironc at sissa.it
Sat Oct 6 09:21:21 CEST 2012
your structure is not a ZB.
how do you extract chi and chi0 from your calcutations ?
stefano
On 10/06/2012 06:16 AM, Bramha Pandey wrote:
> Dear Prof. Stefano,
> I was calculated the 'U' value for 'Ga' in 'GaAs' ZB structure which comes
> to ZERO.
> I am wondered that i am making some mistake so here i am giving my script.
>
> #!/bin/sh
> ####################################################################
> #
> # output in results_NO_U/
> #
> temp=/home/bramha/temp
> temp1=/home/bramha/temp1
> pseudo=/home/bramha/espresso-5.0.1/pseudo
>
> if [ ! -d results_gaas_sc1_ucalc_pbe ]; then
> mkdir results_gaas_sc1_ucalc_pbe
> fi
> if [ ! -d $temp ]; then
> mkdir $temp
> fi
> if [ ! -d $temp1 ]; then
> mkdir $temp1
> fi
> rm -rf $temp/* $temp1/*
>
> # unperturbed self-consistent calculation
> rm -f gaas.scf.in
> cat > gaas.scf.in << EOF
> &control
> pseudo_dir = '$pseudo',
> outdir='$temp'
> restart_mode='from_scratch'
> verbosity = 'high',
> prefix='gaas',
> /
> &system
> ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2,
> ecutwfc = 55.0, ecutrho = 440.0,
> nbnd = 14,
>
> lda_plus_u = .true.
> Hubbard_U(1)= 1.d-20
> Hubbard_U(2)= 1.d-20
>
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-7,
> /
> ATOMIC_SPECIES
> Ga 1. Ga.pbe-dn-rrkjus.UPF
> As 1. As.pbe-n-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> Ga 0.0 0.0 0.0
> As 0.5 0.5 0.5
> K_POINTS automatic
> 8 8 8 0 0 0
> EOF
> /home/bramha/espresso-5.0.1/bin/pw.x < gaas.scf.in >
> results_gaas_sc1_ucalc_pbe/gaas.scf.out
> ethr=`grep ethr results_gaas_sc1_ucalc_pbe/gaas.scf.out |tail -1 |awk
> '{print $3}'`
>
> rm -rf $temp1/*
> mv $temp/* $temp1/
>
> for a in 0.0 -0.05 0.05 -0.1 0.1
> do
>
> rm -rf $temp/*
> cp -r $temp1/* $temp/
>
> # perturbed calculations (finite alpha)
> rm -f gaas.scf.in
> cat > gaas.scf.in << EOF
> &control
> pseudo_dir = '$pseudo',
> outdir='$temp'
> restart_mode='from_scratch'
> verbosity = 'high',
> prefix='gaas',
> /
> &system
> ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2,
> ecutwfc = 55.0, ecutrho = 440.0,
>
> nbnd = 14,
>
> lda_plus_u = .true.
> Hubbard_U(1)= 1.d-20
> Hubbard_U(2)= 1.d-20
> Hubbard_alpha(1)= $a
> /
> &electrons
> startingpot = 'file'
> startingwfc = 'file'
> diago_thr_init = $ethr
> mixing_beta = 0.7
> conv_thr = 1.0d-7,
> /
> ATOMIC_SPECIES
> Ga 1. Ga.pbe-dn-rrkjus.UPF
> As 1. As.pbe-n-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> Ga 0.0 0.0 0.0
> As 0.5 0.5 0.5
> K_POINTS automatic
> 8 8 8 0 0 0
> EOF
> /home/bramha/espresso-5.0.1/bin/pw.x < gaas.scf.in >
> results_gaas_sc1_ucalc_pbe/gaas.pert_$a.out
>
> done
> results are given as:
> 2 0.000000000000000E+000
> 16 0.000000000000000E+000
> 54 0.000000000000000E+000
> 128 0.000000000000000E+000
> 250 0.000000000000000E+000
> 432 0.000000000000000E+000
> In CHI_0 and CHI matrix all the elements are zero .
> So any suggestion is welcome.
>
>
>
>
> On Sat, Oct 6, 2012 at 12:06 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:
>
>> 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> <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> <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> <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> <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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>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> Ph.D Student Indian School of Mines(ISM)
>> Dhanbad, INDIA.
>>
>>
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