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<div class="moz-cite-prefix">Dear Brahma,<br>
<br>
<br>
On 10/06/2012 12:45 PM, Bramha Pandey wrote:<br>
</div>
<blockquote
cite="mid:CAC2dNGFjqLk2jzfrmTbqLRnPHksF36d8S9HdigVGBZU5XjcNCA@mail.gmail.com"
type="cite">
<pre wrap="">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<a class="moz-txt-link-rfc2396E" href="http://publish.aps.org/search/field/author/Matteo%20Cococcioni"><http://publish.aps.org/search/field/author/Matteo%20Cococcioni></a>
Thesis
and in paper "Linear response approach to the calculation of the effective
interaction parameters in the LDA+U method" by Matteo
Cococcioni<a class="moz-txt-link-rfc2396E" href="http://publish.aps.org/search/field/author/Matteo%20Cococcioni"><http://publish.aps.org/search/field/author/Matteo%20Cococcioni></a>
* and Stefano de
Gironcoli<a class="moz-txt-link-rfc2396E" href="http://publish.aps.org/search/field/author/Stefano%20de%20Gironcoli"><http://publish.aps.org/search/field/author/Stefano%20de%20Gironcoli></a>
.
</pre>
</blockquote>
I guessed that but<br>
1) the structure you are considering is not ZB but some CsI-like
cell<br>
2) you did not explain how you extract chi0 and chi from your
calculation.... not in theory, in practice.<br>
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... <br>
<br>
btw.. GaAs should work pretty well even w/o LDA+U ... did you
checked that your calculation compares reasonably <br>
with literature data in this limit ?<br>
<br>
stefano <br>
<br>
<blockquote
cite="mid:CAC2dNGFjqLk2jzfrmTbqLRnPHksF36d8S9HdigVGBZU5XjcNCA@mail.gmail.com"
type="cite">
<pre wrap="">
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 <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>wrote:
</pre>
<blockquote type="cite">
<pre wrap=""> 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 <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a> <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>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 <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><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 class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><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 class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><himm0013@umn.edu></a> <a class="moz-txt-link-rfc2396E" href="mailto:himm0013@umn.edu"><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 class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><pandey.bramha@gmail.com></a> <a class="moz-txt-link-rfc2396E" href="mailto:pandey.bramha@gmail.com"><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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<pre wrap="">
</pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
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