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

Bramha Pandey pandey.bramha at gmail.com
Sat Oct 6 06:16:03 CEST 2012 

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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>
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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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