<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1055334351">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><mailtoartee@gmail.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: artee sharma <mailtoartee@gmail.com><br>Subject: [Pw_forum] US j -average not yet implemented<br>To: pw_forum@pwscf.org<br>Date: Monday, March 16, 2009,
5:43 AM<br><br><div id="yiv404674026"><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>
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