[Pw_forum] GIPAW problems
Prasenjit Ghosh
prasenjit.jnc at gmail.com
Thu Sep 6 10:51:43 CEST 2012
Dear Zibi,
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.
I tried to do the calculation with a simple example given below:
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/'
outdir='./'
! verbosity='high'
/
&system
ibrav=1,
celldm(1)=14.0,
nat=1,
ntyp=1,
nbnd=13,
nosym=.true.,
ecutwfc=27.0,
ecutrho=216.0,
occupations='from_input',
/
&electrons
mixing_beta=0.25,
conv_thr=1.0E-8,
/
ATOMIC_SPECIES
O 15.99994 O.pbe-gipaw_uspp.UPF
ATOMIC_POSITIONS
O 0.000000000 0.000000000 0.000000000
K_POINTS {automatic}
2 2 2 0 0 0
OCCUPATIONS
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.1073 0.1071 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0614 0.0431 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0614 0.0520 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0719 0.0528 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0616 0.0377 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0608 0.0529 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0678 0.0531 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.1250 0.0548 0.0544 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
However, the code is reading only the first 13 values and ignoring the rest
of them. I do not know why.
Also today while trying to download gipaw, it says they have removed
version 5.0 because of a bug with USPP.
Any comments on this will be highly appreciated.
With regards,
Prasenjit
On 6 September 2012 10:50, Zbigniew Lodziana
<Zbigniew.Lodziana at ifj.edu.pl>wrote:
> Dear Prasenjit & all,
>
> Thanks for you remark.
>
> Actually with kind help of 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?
> If this is so it would result in prohibitive system sizes >1000 atoms..
> (for other calculations not mentioned in this thread)
>
> I would appreciate clarification of this aspect.
>
> best regards,
> Zibi
>
> *---------- Original Message -----------*
> From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Thu, 6 Sep 2012 08:32:45 +0530
> Subject: Re: [Pw_forum] GIPAW problems
>
> > 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.
> > At least this is the case for version 4.3.2. I do not know whether this
> has been improved in 5.0
> >
> > With regards,
> >
> > Prasenjit
> >
> > On 5 September 2012 21:51, Emine Kucukbenli <kucukben at sissa.it> wrote:
> >
>
>> Hi all,
>> > Just to update the forum:
>> > The problem mentioned in this thread has been solved by the use of
>> > occupations='fixed' instead of smearing methods.
>> > This might be a good time to remind interested users that the QE-GIPAW
>> > implementation is only for insulators for the time being. Although not
>> > always, but with some compilers, the unexpected insulator+smearing
>> > input configuration could give wrong results as we have seen here.
>> > Currently, Davide Ceresoli is updating the code to include metallic
>> > systems as well, with this development the mentioned 'bug' would no
>> > more appear starting from the next release.
>> > Thanks for your feedback!
>> > -
>> > emine kucukbenli
>> > postdoc, epfl, switzerland
>> > ------- End of Original Message -------
>>
> >
> > --
> > PRASENJIT GHOSH,
> > IISER Pune,
> > First floor, Central Tower, Sai Trinity Building
> > Garware Circle, Sutarwadi, Pashan
> > Pune, Maharashtra 411021, India
> >
> > Phone: +91 (20) 2590 8203
> > Fax: +91 (20) 2589 9790
>
--
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120906/db27f675/attachment.html>
More information about the users
mailing list