Dear Gabriele,<div><br></div><div>Thanks for the clarification......</div><div>I am sorry for the confusion.....i meant occupations='from_input'.</div><div>Since it does not say that it works only for one k-point, I thought that the restriction might have been moved.<br>
<br></div><div>With regards,</div><div><br></div><div>Prasenjit<br><div class="gmail_quote">On 6 September 2012 15:01, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch" target="_blank">gabriele.sclauzero@epfl.ch</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div><br></div><div>Hello,</div><div><br></div><div><div>Il giorno 06/set/2012, alle ore 10.51, Prasenjit Ghosh ha scritto:</div>
<div class="im"><blockquote type="cite"><span style="border-collapse:collapse;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px">Dear Zibi,<div><br></div><div>I am not sure about that. I checked the documentation of QE 5.0 (INPUT_PW.txt).....it says that now one can perform calculations with occupations='fixed' for more than one k-point, however, you need to set nbnd.</div>
</span></blockquote><div><br></div></div><div>Are you speaking about "fixed" occupations, or rather of occupations "from_input"? They are not the same option.</div><div>In the first case the occupations are chosen by the code, in the second you have to supply them in the input file. </div>
<div>Also, in the first case there is no need to specify nbnd, unless you want to change the default (nelec/2 for spin unpolarized calculations).</div><div>The restriction to the Gamma point does not apply to the first case.</div>
<div>From a quick glance to the code, it seems to me that it still applies to the second case, even if not stated (anymore?) in the input description.</div><div>That's why part of your input is ignored, the code reads just nbnd*nspin values from the OCCUPATIONS card.</div>
<div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><div class="h5"><div><br></div><br><blockquote type="cite"><span style="border-collapse:collapse;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px">
<div><br></div><div>I tried to do the calculation with a simple example given below:</div><div><br></div><div> &control</div><div> calculation='scf',</div><div> restart_mode='from_scratch',</div>
<div> pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/' </div><div> outdir='./'</div><div>! verbosity='high'</div><div> /</div><div> &system</div><div> ibrav=1,</div><div> celldm(1)=14.0,</div>
<div> nat=1,</div><div> ntyp=1,</div><div> nbnd=13,</div><div> nosym=.true.,</div><div> ecutwfc=27.0,</div><div> ecutrho=216.0,</div><div> occupations='from_input',</div><div> /</div><div> &electrons</div>
<div> mixing_beta=0.25,</div><div> conv_thr=1.0E-8,</div><div> /</div><div>ATOMIC_SPECIES</div><div>O 15.99994 O.pbe-gipaw_uspp.UPF</div><div>ATOMIC_POSITIONS</div><div>O 0.000000000 0.000000000 0.000000000</div>
<div>K_POINTS {automatic}</div><div>2 2 2 0 0 0</div><div>OCCUPATIONS</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div>
<div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.1073 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0614 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0614 0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0719 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0616 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0608 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0678 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div>
<div> 0.0000 0.0000 0.0000</div><div> 0.1250 0.0548 0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 </div><div> 0.0000 0.0000 0.0000 <br><br></div><div>However, the code is reading only the first 13 values and ignoring the rest of them. I do not know why.</div>
<div><br></div><div>Also today while trying to download gipaw, it says they have removed version 5.0 because of a bug with USPP.</div><div><br></div><div>Any comments on this will be highly appreciated.</div><div><br></div>
<div>With regards,</div><div><br></div><div>Prasenjit</div></span></blockquote></div></div></div><br><div>
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<div><span style="color:rgb(126,126,126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div>
</span><br></div></span><br></div></span><br></div></span><br></div></span><br></span><br></span>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>PRASENJIT GHOSH,<br>IISER Pune,<br>First floor, Central Tower, Sai Trinity Building<br>Garware Circle, Sutarwadi, Pashan<br>Pune, Maharashtra 411021, India<br>
<br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790<br>
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