ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
NEW FILE:
ase/io/turbomole.py
ase/calculators:
__init__.py
new line 10
from ase.calculators.turbomole import Turbomole
NEW FILE:
ase/calculators/turbomole.py
VASP
Introduction
VASP is a density-functional theory code using pseudopotentials or the projector-augmented wave method and a
plane wave basis set. This interface makes it possible to use VASP as a calculator in ASE, and also to use ASE as
a post-processor for an already performed VASP calculation.
Environment variables
You need to write a script called run_vasp.py containing something like this:
import os
exitcode = os.system(’vasp’)
The environment variable VASP_SCRIPT must point to that file.
A directory containing the pseudopotential directories potpaw (LDA XC) potpaw_GGA (PW91 XC) and
potpaw_PBE (PBE XC) is also needed, and it is to be put in the environment variable VASP_PP_PATH.
Set both environment variables in your shell configuration file:
$ export VASP_SCRIPT=$HOME/vasp/run_vasp.py
$ export VASP_PP_PATH=$HOME/vasp/mypps
VASP Calculator
The default setting used by the VASP interface is
class vasp.Vasp(restart=None, xc=’PW91’, setups=None, kpts=(1, 1, 1), gamma=None)
Below follows a list with a selection of parameters
keyword type default value description
restart bool None Restart old calculation or use ASE for post-processing
xc str ’PW91’ XC-functional
setups str None Additional setup option
kpts seq Gamma-point k-point sampling
gamma bool None Gamma-point centered k-point sampling
reciprocal bool None Use reciprocal units if k-points are specified explicitly
prec str Accuracy of calculation
encut float Kinetic energy cutoff
ediff float Convergence break condition for SC-loop.
nbands int Number of bands
algo str Electronic minimization algorithm
ismear int Type of smearing
sigma float Width of smearing
nelm int Maximum number of SC-iterations
122 Chapter 7. Documentation for modules in ASE