[ase-users] [ase-developers] vasp calculator in ase

[John Kitchin]

please cc the ase-users email list with questions like this.

The ase.io.read function (
https://wiki.fysik.dtu.dk/ase/ase/io.html#module-io) can read a CONTCAR.

you can get the spacegroup from spglib (
http://spglib.sourceforge.net/pyspglibForASE/):

from pyspglib import spglibprint '\nThe spacegroup is
{0}'.format(spglib.get_spacegroup(atoms))



John

-----------------------------------
John Kitchin
Associate Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu



On Fri, Mar 14, 2014 at 10:32 AM, Chaudhry, Anurag <
anurag.chaudhry at intel.com> wrote:

>  Thank you.  I understand now.
>
>
>
> Another question :  is it possible to read in atomic configuration from an
> existing vasp calculation (say from CONTCAR) and then be able to detect the
> spacegroup symmetry ?
>
>
>
> -Anurag
>
>
>
> *From:* johnrkitchin at gmail.com [mailto:johnrkitchin at gmail.com] *On Behalf
> Of *John Kitchin
> *Sent:* Friday, March 14, 2014 6:59 AM
> *To:* Chaudhry, Anurag
> *Cc:* ase-developers at listserv.fysik.dtu.dk;
> ase-users at listserv.fysik.dtu.dk
> *Subject:* Re: [ase-developers] vasp calculator in ase
>
>
>
> auto in this case must be a string, like lreal = 'Auto'. This is a python
> script, and the way you have typed it python expects auto to be a variable
> that was previously defined.
>
> The way to use any of the keywords in  vasp.py  is to use them as named
> arguments in the calc = Vasp() code as you did above. vasp.py will indicate
> whether you should use an integer, float, string, boolean, list or
> dictionary as the value of the argument.
>
>
>  John
>
> -----------------------------------
> John Kitchin
> Associate Professor
> Doherty Hall A207F
> Department of Chemical Engineering
> Carnegie Mellon University
> Pittsburgh, PA 15213
> 412-268-7803
> http://kitchingroup.cheme.cmu.edu
>
>
>
> On Thu, Mar 13, 2014 at 2:00 PM, Chaudhry, Anurag <
> anurag.chaudhry at intel.com> wrote:
>
>  Hello All,
>
>
>
> At the moment ASE documentation for VASP calculator (
> https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#module-vasp)
> lists some keywords specific to VASP calculations.  However the list does
> not contain many of the incar keywords recognized by vasp.  For example, to
> run a hybrid functional calculation in vasp there are a bunch of incar
> keywords documented in the vasp manual but none of them is listed on the
> ASE documentation.  How to set those keywords while invoking the vasp
> calculator from ASE ?
>
>
>
> I saw the vasp.py file in the <calculator> folder and it does recognize an
> extensive list of vasp keywords but I am not sure how to access them.
>
>
>
> To give an example of simple case which fails.  I tried vasp_co.py
> testcase bundled with ase (../ase/test/vasp/) and simply added the keyword
> "lreal=auto" while invoking the vasp calculator but I get an error.
>
>
>
> > python vasp_co.py
>
> Traceback (most recent call last):
>
>   File "vasp_co.py", line 30, in <module>
>
>     lreal=auto,
>
> NameError: name 'auto' is not defined
>
>
>
> Below is how I edited the section of vasp calculator :
>
> calc = Vasp(
>
>             xc = 'PBE',
>
>             prec = 'Low',
>
>             algo = 'Fast',
>
>             lreal = Auto
>
>             ismear= 0,
>
>             sigma = 1.,
>
>             istart = 0,
>
>             lwave = False,
>
>             lcharg = False)
>
>
>
> Any suggestions/comment welcome.
>
>
>
> Thank you.
>
> Anurag
>
>
>
>
>
>
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>
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