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.<div>
At least this is the case for version 4.3.2. I do not know whether this has been improved in 5.0</div><div><br></div><div>With regards,</div><div><br></div><div>Prasenjit<br><br><div class="gmail_quote">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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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 class="HOEnZb"><div class="h5"><br>
<br>
Quoting Zbigniew Lodziana <<a href="mailto:Zbigniew.Lodziana@ifj.edu.pl">Zbigniew.Lodziana@ifj.edu.pl</a>>:<br>
<br>
> Dear Forum Users & Developers,<br>
><br>
> I am new in QE Forum - welcome to All & congratulations for excellent<br>
> information exchange here and software.<br>
><br>
> Being new in GIPAW calculations I might have missed the answer browsing the<br>
> Forum but did not found solution yet.<br>
><br>
> The problem is that I am somehow puzzled by GIPAW calculations:<br>
><br>
> - Using QE 5.0 I did compile it with Intel Fortran, MKL, openmp (more details<br>
> below). No tuning, no tricks etc. just followed installation guide<br>
> (./configure & make all).<br>
><br>
> - While pw.x performs nicely, gipaw.x gives results that are difficult for<br>
> interpretation, and I cannot really locate where the problem is.<br>
><br>
> - Both pw.x and gipaw.x pass self-test; examples were no problem too.<br>
><br>
> However, trying to calculate NMR spectra for slightly complex system<br>
> calculations with GIPAW give results that seems to be machine<br>
> dependent to the<br>
> large extend.<br>
><br>
> Input files and part of output are at the end; shortly "Total NMR chemical<br>
> shifts in ppm:" is either 16.58 or 134.05 for the same system/element (inputs<br>
> are simply copied) when calculated on two similar machines.<br>
><br>
> Both computers are Intel based, compiler and libraries differ however:<br>
> a) intel 11.1 (ifort); mkl 10.3<br>
> b) intel 11.1 (ifort); mkl 10.2.5.035<br>
><br>
> Playing with pseudopotentials, k-points make things even worse.., denser fft<br>
> grid, density cutoff does not seems to improve results either). I use several<br>
> other numerical codes on both machines - never had similar problems.<br>
><br>
> I would highly appreciate any suggestions/help toward resolving this problem.<br>
><br>
> best regards & thank you in advance,<br>
> Zibi<br>
><br>
> Zbigniew Lodziana<br>
> Polish Academy of Sciences,<br>
> ul.. Radzikowskiego 152,<br>
> PL-31-342 Krakow<br>
> ====================================================================<br>
<br>
</div></div><div class="HOEnZb"><div class="h5">_______________________________________________<br>
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</div></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>
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</div>