<div>Dear Burak</div>
<div>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' </div>
<div>and not for 'As'.<br><br></div>
<div class="gmail_quote">On Fri, Oct 5, 2012 at 7:38 AM, Burak Himmetoglu <span dir="ltr"><<a href="mailto:himm0013@umn.edu" target="_blank">himm0013@umn.edu</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">Dear Brahma,
<div><br></div>
<div>What material are you working on? Maybe you have other atoms in the unit cell whose hubbard_l values are not set yet.</div>
<div><br></div>
<div>Best regards,</div>
<div><br></div>
<div>Burak Himmetoglu</div>
<div>Post-doctoral associate</div>
<div>University of Minnesota</div>
<div><br>
<div class="gmail_quote">
<div>
<div class="h5">On Thu, Oct 4, 2012 at 8:35 PM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br></div></div>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">
<div>
<div class="h5">Dear Developers and Users'<br>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<br>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.<br>
<br>Serial version<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Waiting for input...<br> Reading input from standard input<br> file Ga.pbe-dn-rrkjus.UPF: wavefunction(s) 4S 3D renormalized<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine setup (1):<br> lda_plus_u calculation but Hubbard_l not set<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Please help me in this regard. Any comment is appreciable.<span><font color="#888888"><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></font></span><br></div></div>_______________________________________________<br>Pw_forum mailing list<br>
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</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>