[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.
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Ph.D Student Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121006/898bfca5/attachment.html>
More information about the users
mailing list