<div>Dear Emmine,</div>
<div> thanks for your prompt reply. i am new to DFT calculations. Mostly i cud not understand your message. can you please tell me how to rectify it. Do i need to change the pseudopotentail file?? thanks a lot</div>
<div>asha <br><br></div>
<div class="gmail_quote">On Mon, Mar 16, 2009 at 12:55 PM, e kb <span dir="ltr"><<a href="mailto:eminekb@yahoo.com">eminekb@yahoo.com</a>></span> wrote:<br>
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<div>Dear AKS,<br>If I got it correctly, the code uses the fully relativistic pseudopotential as a scalar rel. one if a non collinear calculation is not asked for. This is done in average_pp.f90 it seems, where you get the error which tells you the problem: j-average is not implemented for ultrasoft pseudopotentials. I might be wrong though, this is just the info that i got by 'grep'ping twice.<br>
Cheers,<br>Emine kucukbenli, PhD student, SISSA, Italy.<br><br>--- On <b>Mon, 3/16/09, artee sharma <i><<a href="mailto:mailtoartee@gmail.com" target="_blank">mailtoartee@gmail.com</a>></i></b> wrote:<br>
<blockquote style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid">From: artee sharma <<a href="mailto:mailtoartee@gmail.com" target="_blank">mailtoartee@gmail.com</a>><br>Subject: [Pw_forum] US j -average not yet implemented<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>Date: Monday, March 16, 2009, 5:43 AM
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<div class="gmail_quote">Dear all,<br> I have an input like shown below: <br><br><br> &control<br> calculation='relax',<br> pseudo_dir = '',<br> outdir='',<br> tstress = .true.<br>
tprnfor = .true.<br> prefix=''<br> wf_collect= .true. , <br>/<br> &system<br> ibrav=0,<br> nat= 95,<br> ntyp=3,<br> ecutwfc = 30.0,<br> ecutrho = 180.0,<br> occupations='smearing',<br>
smearing='methfessel-paxton',<br> degauss=0.003,<br> nbnd=400,<br> /<br> &electrons<br> conv_thr = 1.0e-6,<br> mixing_beta = 0.1,<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br>Pt 195.09 Ptrel.RRKJ3.UPF<br>
Ce 140.116 Ce_lda_sc.UPF<br>O 16.00 O.pz-rrkjus.UPF<br><br>CELL_PARAMETERS<br> 20.4500 0.0000 0.0000<br> 0.00000 20.4500 0.0000<br> 0.00000 0.0000 20.4500<br><br>ATOMIC_POSITIONS (crystal)<br>Ce 0.10000 0.05000 0.02000<br>
Ce 0.25500 0.21000 0.02000<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>...<br>O 0.37500 0.61500 0.37500<br>O 0.62500 0.37500 0.39500<br>
O 0.37500 0.32500 0.37500<br><br>K_POINTS {automatic}<br>4 4 4 0 0 0<br><br><br><span style="FONT-FAMILY: arial,helvetica,sans-serif"></span><br>But its showing error which says "<b style="FONT-FAMILY: arial,helvetica,sans-serif">US j -average not yet implemented</b>". What does it mean?? does it has something to do with the pseudo file of Pt (Ptrel.RRKJ3.UPF)?? <br>
<br><br>thanks in advance<br>A K S<br></div></div></div></div><pre>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
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