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<div class="moz-cite-prefix">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<br>
<br>
stefano<br>
<br>
<br>
On 10/05/2012 06:33 PM, Bramha Pandey wrote:<br>
</div>
<blockquote
cite="mid:CAC2dNGFKX_Z2ZR+suvrvN4+WqCf531DDwJF_r_Jvd7SX90cz1w@mail.gmail.com"
type="cite">
<pre wrap="">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> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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>wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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>wrote:
</pre>
<blockquote type="cite">
<pre wrap="">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>wrote:
</pre>
<blockquote type="cite">
<pre wrap=""> 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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