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<font size="2">Dear <font size="2">Prasenjit & all,
<br />
<br /> Thanks for you remark.
<br />
<br />Actually with kind help of <font size="2">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 size="2">
<br />I would appreciate clarification of this aspect.
<br />
<br />best regards,
<br />Zibi
<br />
<br /><b>---------- Original Message
-----------</b>
<br />
From: Prasenjit Ghosh <prasenjit.jnc@gmail.com>
<br />
To: PWSCF Forum <pw_forum@pwscf.org>
<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 target="_blank" href="mailto:kucukben@sissa.it">kucukben@sissa.it</a>></span> wrote:
<br />>
<blockquote style="margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote">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 />> ------- End of Original Message
-------
<br /></blockquote>>
<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 /></font>
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