Sure Sir : )<br>My Input file is listed below<br> &control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='yvo',<br> wf_collect=.true.,<br> pseudo_dir = '/home/devshama/pseudo/',<br>
outdir='/home/devsharma/work/yvo/temp'<br> /<br> &system<br> ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454<br>, nat =24, ntyp= 3, ecutwfc = 40.0,<br> occupations='fixed',<br><br><br> /<br>
&electrons<br> mixing_beta = 0.7<br> diagonalization = 'david'<br> conv_thr = 1.0e-6<br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br> Y 88.90585 Y.pbe-nsp-van.UPF<br> V 50.9415 V.pbe-sp-van.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>/<br>/<br><br> K_POINTS {automatic}<br> 4 4 4 0 0 0<br> 1,1 Top<br>
<br><br><br><div class="gmail_quote">On Mon, Aug 24, 2009 at 2:22 PM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear dev sharma:<br><br>
<div><div class="im"><span class="gmail_quote">On 8/24/09, <b class="gmail_sendername">dev sharma</b> <<a href="mailto:decboy9@gmail.com" target="_blank">decboy9@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;">Dear Sir,<br>Yes, <i>Y.pbe-nsp-van.UPF is present there in /home/devsharma/pseudo/. I had already checked it before pasting the problem.</i></blockquote>
<div> </div>
</div><div>Can you give the input file? ：）</div><br> </div><div><div></div><div class="h5">
<div> </div>
<div>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China </div>
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