.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.47.4.
.TH ASE-RUN "1" "October 2016" "ase-run 3.12.0" "User Commands"
.SH NAME
ase-run \- Run calculations with ASE's calculators
.SH SYNOPSIS
.B ase-run
\fI\,calculator \/\fR[\fI\,options\/\fR] [\fI\,system, \/\fR...]
.SH DESCRIPTION
Run calculation with one of ASE's calculators: abinit, aims, asap, castep,
cp2k, demon, dftb, eam, elk, emt, exciting, fleur, gaussian, gpaw, gromacs,
hotbit, jacapo, lammps, lammpslib, lj, mopac, morse, nwchem, octopus, onetep,
siesta, tip3p, turbomole, vasp.
.SH OPTIONS
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.TP
\fB\-t\fR TAG, \fB\-\-tag\fR=\fI\,TAG\/\fR
String tag added to filenames.
.TP
\fB\-p\fR key=value,..., \fB\-\-parameters\fR=\fI\,key=value\/\fR,...
Comma\-separated key=value pairs of calculator specific
parameters.
.TP
\fB\-d\fR DATABASE, \fB\-\-database\fR=\fI\,DATABASE\/\fR
Use a filename with a ".db" extension for a sqlite3
database or a ".json" extension for a simple json
database.  Default is no database
.TP
\fB\-S\fR, \fB\-\-skip\fR
Skip calculations already done.
.TP
\fB\-\-properties\fR=\fI\,PROPERTIES\/\fR
Default value is "efsdMm" meaning calculate energy,
forces, stress, dipole moment, total magnetic moment
and atomic magnetic moments.
.TP
\fB\-f\fR MAXIMUM_FORCE, \fB\-\-maximum\-force\fR=\fI\,MAXIMUM_FORCE\/\fR
Relax internal coordinates.
.TP
\fB\-\-constrain\-tags\fR=\fI\,T1\/\fR,T2,...
Constrain atoms with tags T1, T2, ...
.TP
\fB\-s\fR MAXIMUM_STRESS, \fB\-\-maximum\-stress\fR=\fI\,MAXIMUM_STRESS\/\fR
Relax unit\-cell and internal coordinates.
.TP
\fB\-E\fR EQUATION_OF_STATE, \fB\-\-equation\-of\-state\fR=\fI\,EQUATION_OF_STATE\/\fR
Use "\-E 5,2.0" for 5 lattice constants ranging from
\fB\-2\fR.0% to +2.0%.
.TP
\fB\-\-eos\-type\fR=\fI\,EOS_TYPE\/\fR
Selects the type of eos.
.HP
\fB\-i\fR, \fB\-\-interactive\-python\-session\fR
.HP
\fB\-c\fR COLLECTION, \fB\-\-collection\fR=\fI\,COLLECTION\/\fR
.TP
\fB\-\-modify=\fR...
Modify atoms with Python statement.  Example:
\fB\-\-modify=\fR"atoms.positions[\-1,2]+=0.1".
.TP
\fB\-\-after\fR=\fI\,AFTER\/\fR
Perform operation after calculation.  Example:
\fB\-\-after=\fR"atoms.calc.write(...)"