<div>Dear Prof. Stefano,</div>
<div>Sorry for inconvience. Actualy i want to study my syetm in ZB structure with only the Hubbard 'U' value for 'Ga'.</div>
<div>So for calculating 'U' value for 'Ga' i am using linear response method given in <a href="http://publish.aps.org/search/field/author/Matteo%20Cococcioni">Matteo Cococcioni</a> Thesis and in paper "Linear response approach to the calculation of the effective interaction parameters in the LDA+U method" by <a href="http://publish.aps.org/search/field/author/Matteo%20Cococcioni">Matteo Cococcioni</a><sup class="aps-affref">*</sup> and <a href="http://publish.aps.org/search/field/author/Stefano%20de%20Gironcoli">Stefano de Gironcoli</a> .</div>
<div> </div>
<div>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.</div>
<div> </div>
<div>But Sir i was totaly struck with the results which i am obtaining.</div>
<div>Please help me in this regard.<br><br><br></div>
<div class="gmail_quote">On Sat, Oct 6, 2012 at 12:51 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">
<div text="#000000" bgcolor="#FFFFFF">
<div>your structure is not a ZB.<br>how do you extract chi and chi0 from your calcutations ?<br>stefano
<div>
<div class="h5"><br><br>On 10/06/2012 06:16 AM, Bramha Pandey wrote:<br></div></div></div>
<blockquote type="cite">
<div>
<div class="h5"><pre>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/* $temp1/*
# unperturbed self-consistent calculation
rm -f <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a>
cat > <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a> << EOF
&control
pseudo_dir = '$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 < <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a> >
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/* $temp/
# perturbed calculations (finite alpha)
rm -f <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a>
cat > <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a> << EOF
&control
pseudo_dir = '$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 = $ethr
mixing_beta = 0.7
conv_thr = 1.0d-7,
/
ATOMIC_SPECIES
Ga 1. Ga.pbe-dn-rrkjus.UPF
As 1. As.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS crystal
Ga 0.0 0.0 0.0
As 0.5 0.5 0.5
K_POINTS automatic
8 8 8 0 0 0
EOF
/home/bramha/espresso-5.0.1/bin/pw.x < <a href="http://gaas.scf.in/" target="_blank">gaas.scf.in</a> >
results_gaas_sc1_ucalc_pbe/gaas.pert_$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 <a href="mailto:degironc@sissa.it" target="_blank"><degironc@sissa.it></a>wrote:
</pre></div></div>
<blockquote type="cite"><pre> 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 <a href="mailto:himm0013@umn.edu" target="_blank"><himm0013@umn.edu></a> <a href="mailto:himm0013@umn.edu" target="_blank"><himm0013@umn.edu></a> 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 <a href="mailto:pandey.bramha@gmail.com" target="_blank"><pandey.bramha@gmail.com></a> <a href="mailto:pandey.bramha@gmail.com" target="_blank"><pandey.bramha@gmail.com></a>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 <a href="mailto:himm0013@umn.edu" target="_blank"><himm0013@umn.edu></a> <a href="mailto:himm0013@umn.edu" target="_blank"><himm0013@umn.edu></a>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 <a href="mailto:pandey.bramha@gmail.com" target="_blank"><pandey.bramha@gmail.com></a> <a href="mailto:pandey.bramha@gmail.com" target="_blank"><pandey.bramha@gmail.com></a>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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-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>