[ase-users] vasp calculator in ase

[Chaudhry, Anurag]

Thanks Eric.

lreal='Auto' works now.

Anurag

From: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Eric Hermes
Sent: Thursday, March 13, 2014 11:29 AM
To: ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] vasp calculator in ase

Anurag,

If you need a comprehensive list of keywords that are accepted by the VASP calculator, the source code is very verbose.  You can check site-packages/ase/calculators/vasp.py for a list of which keywords the VASP calculator accepts.

You are receiving an error message because you did not wrap the word "auto" in quotation marks, and the variable "auto" is undefined.  The correct way to pass this argument is as follows:

calc = Vasp(
    ...
    lreal = 'Auto',
    ...
    )

lreal is a bit of a weird keyword in VASP since the name implies that it only accepts a boolean (True or False), but it also accepts the string 'Auto'.

Eric
On 3/13/2014 1:00 PM, Chaudhry, Anurag 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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--

Eric Hermes

J.R. Schmidt Group

Chemistry Department

University of Wisconsin - Madison
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