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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</pre>
            </blockquote>
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</pre>
          </blockquote>
          <pre>--
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.


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</pre>
      </blockquote>
      <pre></pre>
      <br>
      <fieldset></fieldset>
      <br>
      <pre>_______________________________________________
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    <br>
  </div></div></div>

<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br><br>