Dear Prof. Stefano,<br>I was calculated the 'U' value for 'Ga' in 'GaAs' ZB structure which comes to ZERO.<br>I am wondered that i am making some mistake so here i am giving my script.<br><br>#!/bin/sh<br>
####################################################################<br>#<br># output in results_NO_U/<br>#<br>temp=/home/bramha/temp<br>temp1=/home/bramha/temp1<br>pseudo=/home/bramha/espresso-5.0.1/pseudo<br><br>if [ ! -d results_gaas_sc1_ucalc_pbe ]; then<br>
mkdir results_gaas_sc1_ucalc_pbe<br>fi<br>if [ ! -d $temp ]; then<br> mkdir $temp<br>fi<br>if [ ! -d $temp1 ]; then<br> mkdir $temp1<br>fi<br>rm -rf $temp/* $temp1/*<br><br># unperturbed self-consistent calculation<br>
rm -f <a href="http://gaas.scf.in">gaas.scf.in</a><br>cat > <a href="http://gaas.scf.in">gaas.scf.in</a> << EOF<br> &control<br> pseudo_dir = '$pseudo',<br> outdir='$temp'<br> restart_mode='from_scratch'<br>
verbosity = 'high',<br> prefix='gaas',<br> /<br> &system<br> ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2,<br> ecutwfc = 55.0, ecutrho = 440.0,<br> nbnd = 14,<br> <br> lda_plus_u = .true.<br>
Hubbard_U(1)= 1.d-20<br> Hubbard_U(2)= 1.d-20<br> <br> /<br> &electrons<br> mixing_beta = 0.7 <br> conv_thr = 1.0d-7,<br> /<br>ATOMIC_SPECIES<br> Ga 1. Ga.pbe-dn-rrkjus.UPF<br> As 1. As.pbe-n-rrkjus.UPF<br>
ATOMIC_POSITIONS crystal<br> Ga 0.0 0.0 0.0 <br> As 0.5 0.5 0.5 <br>K_POINTS automatic<br>8 8 8 0 0 0<br>EOF<br>/home/bramha/espresso-5.0.1/bin/pw.x < <a href="http://gaas.scf.in">gaas.scf.in</a> > results_gaas_sc1_ucalc_pbe/gaas.scf.out<br>
ethr=`grep ethr results_gaas_sc1_ucalc_pbe/gaas.scf.out |tail -1 |awk '{print $3}'`<br><br>rm -rf $temp1/*<br>mv $temp/* $temp1/<br><br>for a in 0.0 -0.05 0.05 -0.1 0.1 <br>do<br><br>rm -rf $temp/*<br>cp -r $temp1/* $temp/<br>
<br># perturbed calculations (finite alpha)<br>rm -f <a href="http://gaas.scf.in">gaas.scf.in</a><br>cat > <a href="http://gaas.scf.in">gaas.scf.in</a> << EOF<br> &control<br> pseudo_dir = '$pseudo',<br>
outdir='$temp'<br> restart_mode='from_scratch'<br> verbosity = 'high',<br> prefix='gaas',<br> /<br> &system<br> ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2,<br> ecutwfc = 55.0, ecutrho = 440.0,<br>
<br> nbnd = 14,<br> <br> lda_plus_u = .true.<br> Hubbard_U(1)= 1.d-20<br> Hubbard_U(2)= 1.d-20<br> Hubbard_alpha(1)= $a<br> /<br> &electrons<br> startingpot = 'file'<br> startingwfc = 'file'<br>
diago_thr_init = $ethr<br> mixing_beta = 0.7 <br> conv_thr = 1.0d-7,<br> /<br>ATOMIC_SPECIES<br> Ga 1. Ga.pbe-dn-rrkjus.UPF<br> As 1. As.pbe-n-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br> Ga 0.0 0.0 0.0 <br>
As 0.5 0.5 0.5 <br>K_POINTS automatic<br>8 8 8 0 0 0<br>EOF<br>/home/bramha/espresso-5.0.1/bin/pw.x < <a href="http://gaas.scf.in">gaas.scf.in</a> > results_gaas_sc1_ucalc_pbe/gaas.pert_$a.out<br><br>done<br>results are given as:<br>
2 0.000000000000000E+000<br>16 0.000000000000000E+000<br>54 0.000000000000000E+000<br>128 0.000000000000000E+000<br>250 0.000000000000000E+000<br>432 0.000000000000000E+000<br>In CHI_0 and CHI matrix all the elements are zero .<br>
So any suggestion is welcome.<br><br><br><br><br><div class="gmail_quote">On Sat, Oct 6, 2012 at 12:06 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Dear Brahma,<br>
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.<br>
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<br>
Hope this helps<span class="HOEnZb"><font color="#888888"><br>
<br>
stefano</font></span><div><div class="h5"><br>
<br>
<br>
On 10/05/2012 06:33 PM, Bramha Pandey wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<pre>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> wrote:
</pre>
<blockquote type="cite">
<pre>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>wrote:
</pre>
<blockquote type="cite">
<pre>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>wrote:
</pre>
<blockquote type="cite">
<pre>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>wrote:
</pre>
<blockquote type="cite">
<pre> 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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Dhanbad, INDIA.<br><br>