<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><span class="Apple-style-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>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><br></div><br><blockquote type="cite"><span class="Apple-style-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><br><div>
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