<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>
<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><br><div class="gmail_quote">On 6 September 2012 10:50, Zbigniew Lodziana <span dir="ltr"><<a href="mailto:Zbigniew.Lodziana@ifj.edu.pl" target="_blank">Zbigniew.Lodziana@ifj.edu.pl</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#ffffff">
<font>Dear <font>Prasenjit & all,
<br>
<br> Thanks for you remark.
<br>
<br>Actually with kind help of <font>Emine we did run calculations with occupancies "fixed" and with k-points and this seem to work & help. Thus i wonder if gamma point sampling is an additional limitation?</font></font></font>
<br>If this is so it would result in prohibitive system sizes >1000 atoms.. (for other calculations not mentioned in this thread)
<br><font>
<br>I would appreciate clarification of this aspect.
<br>
<br>best regards,
<br>Zibi
<br><div><div class="h5">
<br><b>---------- Original Message
-----------</b>
<br>
From: Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>>
<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>
<br>
Sent: Thu, 6 Sep 2012 08:32:45 +0530
<br>
Subject: Re: [Pw_forum] GIPAW problems
<br>
<br>> In addition to Emine's response I would also like to mention that
occupations='fixed' is available only for calculations with a gamma
k-point. So for your case you need to use a supercell. Also when you do the
gamma-point calculations, set K_POINT{automatic} with 1 1 1 0 0 0 mesh because
gipaw does not work with the gamma-point specific subroutines.
<br>>
At least this is the case for version 4.3.2. I do not know whether this has been
improved in 5.0
<br>>
<br>> With regards,
<br>>
<br>>
Prasenjit
<br>>
<br>> On 5 September 2012 21:51, Emine Kucukbenli <span dir="ltr"><<a href="mailto:kucukben@sissa.it" target="_blank">kucukben@sissa.it</a>></span> wrote:
<br>>
</div></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote"><div><div class="h5">Hi all,
<br>>
Just to update the forum:
<br>>
The problem mentioned in this thread has been solved by the use of
<br>>
occupations='fixed' instead of smearing methods.
<br>>
This might be a good time to remind interested users that the QE-GIPAW
<br>>
implementation is only for insulators for the time being. Although not
<br>>
always, but with some compilers, the unexpected insulator+smearing
<br>>
input configuration could give wrong results as we have seen here.
<br>>
Currently, Davide Ceresoli is updating the code to include metallic
<br>>
systems as well, with this development the mentioned 'bug' would
no
<br>>
more appear starting from the next release.
<br>>
Thanks for your feedback!
<br>>
-
<br>>
emine kucukbenli
<br>>
postdoc, epfl, switzerland
<br></div></div>> ------- End of Original Message
-------
<br></blockquote><div class="im">>
<br>> --
<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></div></font>
</div>
</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>