[Pw_forum] Error:: lda_plus_u calculation but Hubbard_l not set
Bramha Pandey
pandey.bramha at gmail.com
Sat Oct 6 18:08:30 CEST 2012
Dear Prof. Stefano,
First of all i thanks for your valuable time which you are spending with my
problem.
Sir, I have calculated the bandgap of 'ZB-GaAs' which is very
less(0.1428ev) as experimental is 1.43ev. I can find the direct bandgap
nature of this system but bandgap value is not as experimental or Theory.
So i tried with arbitrary value of 'U' (= 2,4,8,16) for 'Ga' but there is
no improvement in the bandgap of the system. So decided firstly to
calculate the exact 'U' value of 'Ga' for this system.
For Practical Calculation, firstly i have run a unperturbed scf run with
givinging some small value Hubbard_U(1)=1*10^-20 for 'Ga' and
Hubbard_U(2)=1*10^-20 for 'As' keeping lda_u=.true. Because My system is
not magnetic so avoid to give nspin and magnetization for both atoms.
After completion of scf run, i have collected the 'ethr' from the above scf
run.
now i have calculated the perturb run:::for alfa 0.0 -0.05 0.05 -0.1 0.1
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
Now from the gaas.pert_$a.out , i have collected the Tr[ns(na)] (total
occupation of each atom) for the both 'Ga' and 'As'. All this above is done
beautifully by r.x code which is provided by Prof. Matteo Cococcioni in
tutorial 2009.
Dear Sir i am able to run the example which is provided in tutorial by
Prof. Matteo Cococcioni but when i am trying with my study material(GaAs).
It is not giving desirable results.
Dear Sir any suggestion is appreciable.
On Sat, Oct 6, 2012 at 7:07 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:
> Dear Brahma,
>
>
>
> On 10/06/2012 12:45 PM, Bramha Pandey wrote:
>
> Dear Prof. Stefano,
> Sorry for inconvience. Actualy i want to study my syetm in ZB structure
> with only the Hubbard 'U' value for 'Ga'.
> So for calculating 'U' value for 'Ga' i am using linear response method
> given in Matteo
> Cococcioni<http://publish.aps.org/search/field/author/Matteo%20Cococcioni> <http://publish.aps.org/search/field/author/Matteo%20Cococcioni>
> Thesis
> and in paper "Linear response approach to the calculation of the effective
> interaction parameters in the LDA+U method" by Matteo
> Cococcioni<http://publish.aps.org/search/field/author/Matteo%20Cococcioni> <http://publish.aps.org/search/field/author/Matteo%20Cococcioni>
> * and Stefano de
> Gironcoli<http://publish.aps.org/search/field/author/Stefano%20de%20Gironcoli> <http://publish.aps.org/search/field/author/Stefano%20de%20Gironcoli>
> .
>
> I guessed that but
> 1) the structure you are considering is not ZB but some CsI-like cell
> 2) you did not explain how you extract chi0 and chi from your
> calculation.... not in theory, in practice.
> I'm not familiar with the r.x code. I think Matteo Cococcioni can help on
> that but the fundamental point is to evaluate the derivatives of the
> occupation numbers with respect to alpha.. and this is something you can do
> manually (at least for a few elements) to verify whether they make
> sense...
>
> btw.. GaAs should work pretty well even w/o LDA+U ... did you checked that
> your calculation compares reasonably
> with literature data in this limit ?
>
> stefano
>
> Sir 'GaAs' is a compound so for calculating 'U' value of 'Ga' i have to
> take the different structure with different atoms only for 'Ga' or should
> i take 'GaAs' as whole given in my previous script. I have taken this
> script from the tutorial in workshop held in 2009 and by compiling r.x i
> can extract the chi and chi0 for the element.
>
> But Sir i was totaly struck with the results which i am obtaining.
> Please help me in this regard.
>
>
> On Sat, Oct 6, 2012 at 12:51 PM, Stefano de Gironcoli <degironc at sissa.it> <degironc at sissa.it>wrote:
>
>
> 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> <degironc at sissa.it> <degironc at sissa.it> <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> <himm0013 at umn.edu> <himm0013 at umn.edu> <himm0013 at umn.edu> <himm0013 at umn.edu> <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> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <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> <himm0013 at umn.edu> <himm0013 at umn.edu> <himm0013 at umn.edu> <himm0013 at umn.edu> <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> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <pandey.bramha at gmail.com> <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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--
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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