[gpaw-users] Custom-setup for Bi

[Marcin Dulak]

Hi,

On 07/11/2014 10:32 PM, Vitali Grozovski wrote:
> Hello Ask and Marcin,
>
> I have just tried limiting to 4f electrons ( $ gpaw-setup Bi -c [Xe]4f 
> -f PBE )
> and it has finished with no error producing setup file. The idea was 
> to use frozen core for speed up a calculations in general for my 
> systems. So it seems that electrons energy is important also here.
try the following:
- checkout and install the newsetups branch (svn co 
https://svn.fysik.dtu.dk/projects/gpaw/branches/newsetups)
- generate the Bi with 5 valence electrons with:
python -c "from gpaw.atom.generator2 import generate; 
generate(argv=['-f', 'PBE', '-pl', 'spdfg', '-ws', 'Bi', '-e', '5', 
'-t', '5e'])"
an alternative setup could be:
python -c "from gpaw.atom.generator2 import generate; 
generate(argv=['-f', 'PBE', '-pl', 'spdfg', '-ws', 'Bi', '-e', '5', 
'-t', '5e', '-P', '6s,s,6p,p,d', '-r', '2.6'])"
I'm not sure which one is better (or less bad).

I have tested them on Bi EOS and some formation energies, but perform 
your own tests (against known
PBE benchmark results) before using, and report the results back to us.
There are probably still some bugs in generator2 
(https://trac.fysik.dtu.dk/projects/gpaw/ticket/259)
If you publish any results with GPAW please always state the release of 
GPAW and of the setups (currently 0.10.0 and 0.9).
generator2 is still very experimental and you would have to provide the 
svnversion of the newsetups branch.

Best regards,

Marcin
>
> Unfortunately I don't know about old generator neither generator2...
>
> Thanks for your help,
>
> Best wishes,
>
> Vitali.
>
>
> On Fri, Jul 11, 2014 at 2:24 PM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     Hi,
>
>
>     On 07/11/2014 02:09 PM, Ask Hjorth Larsen wrote:
>
>         Hi Vitali
>
>         Probably the generator thinks the electron configuration is
>         strange.
>         I don't know if the generation process is broken as such
>         though.  You
>         could try commenting out the assertion to check whether things
>         seem to
>         make sense otherwise.  However I also find it a bit strange
>         that the
>         core includes d electrons while the valence states include the f
>         electrons which are presumably lower in energy.  Is it quite
>         meant to
>         be like that?
>
>     no, please don't use the old generator at all.
>     I'm looking how to get it with generator2.
>
>     Best regards,
>
>     Marcin
>
>
>         Best regards
>         Ask
>
>         2014-07-09 22:10 GMT+02:00 Vitali Grozovski
>         <vitali.groz at gmail.com <mailto:vitali.groz at gmail.com>>:
>
>             Dear GPAW community,
>             I was trying to make a custom setup for Bismuth with
>             frozen core and PBE
>             functional, but I got this error constantly, even updating
>             setup files
>             didn't help.
>
>             -------------------------------------------------------------------------------
>             gpaw-setup Bi -c [Xe]5d -f PBE
>
>             Scalar-relativistic atomic PBE calculation for Bi
>             (Bismuth, Z=83)
>             Traceback (most recent call last):
>                File "/usr/bin/gpaw-setup", line 7, in <module>
>                  main()
>                File
>             "/usr/lib64/python2.7/site-packages/gpaw/atom/gpaw_setup.py",
>             line
>             151, in main
>                  **p)
>                File
>             "/usr/lib64/python2.7/site-packages/gpaw/atom/generator.py",
>             line 72,
>             in run
>                  assert n_j[j] == int(core[0])
>             AssertionError
>             -------------------------------------------------------------------------------------
>
>             Can anybody, please, suggest a solution for that?
>
>             With best wishes,
>
>             Vitali Grozovski
>             University of Bern
>             Freiestrasse 3, 3012 Bern
>             Switzerland
>
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>
>
>     -- 
>     ***********************************
>      Marcin Dulak
>     Technical University of Denmark
>     Department of Physics
>     Building 307, Room 229
>     DK-2800 Kongens Lyngby
>     Denmark
>     Tel.: (+45) 4525 3157 <tel:%28%2B45%29%204525%203157>
>     Fax.: (+45) 4593 2399 <tel:%28%2B45%29%204593%202399>
>     email: Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>
>
>     ***********************************
>
>

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