.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.37.1.
.TH ASE "1" "May 2012" "ase 3.6.0" "User Commands"
.SH NAME
ase \- manual page for ase 3.6.0
.SH SYNOPSIS
.B ase
[\fIoptions\fR] \fIsystem(s)\fR
.SH DESCRIPTION
Run EMT calculation.
.SH OPTIONS
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.IP
General:
.TP
\fB\-t\fR TAG, \fB\-\-tag\fR=\fITAG\fR
String tag added to filenames.
.TP
\fB\-M\fR M1,M2,..., \fB\-\-magnetic\-moment\fR=\fIM1\fR,M2,...
Magnetic moment(s).  Use "\-M 1" or "\-M 2.3,\-2.3".
.TP
\fB\-G\fR, \fB\-\-gui\fR
Pop up ASE's GUI.
.TP
\fB\-s\fR, \fB\-\-write\-summary\fR
Write summary.
.TP
\fB\-\-slice\fR=\fIstart\fR:stop:step
Select subset of calculations using Python slice
syntax.  Use "::2" to do every second calculation and
"\-5:" to do the last five.
.TP
\fB\-w\fR FILENAME, \fB\-\-write\-to\-file\fR=\fIFILENAME\fR
Write configuration to file.
.TP
\fB\-i\fR, \fB\-\-interactive\-python\-session\fR
Run calculation inside interactive Python session.  A
possible $PYTHONSTARTUP script will be imported and
the "atoms" variable refers to the Atoms object.
.TP
\fB\-l\fR, \fB\-\-use\-lock\-files\fR
Skip calculations where the json lock\-file or result
file already exists.
.TP
\fB\-\-contains\fR=\fIELEMENT\fR
Run only systems containing specific element.
.TP
\fB\-\-modify=\fR...
Modify system with Python statement.  Example:
"system.positions[\-1,2]+=0.1". Warning: no spaces
allowed!
.TP
\fB\-\-clean\fR
Remove unfinished tasks from json file.
.IP
Optimize:
.TP
\fB\-R\fR FMAX, \fB\-\-relax\fR=\fIFMAX\fR
Relax internal coordinates using L\-BFGS algorithm.
.TP
\fB\-\-constrain\-tags\fR=\fIT1\fR,T2,...
Constrain atoms with tags T1, T2, ...
.IP
Molecule:
.TP
\fB\-v\fR VACUUM, \fB\-\-vacuum\fR=\fIVACUUM\fR
Amount of vacuum to add around isolated systems (in
Angstrom).
.TP
\fB\-\-unit\-cell\fR=\fIUNIT_CELL\fR
Unit cell.  Examples: "10.0" or "9,10,11" (in
Angstrom).
.TP
\fB\-\-bond\-length\fR=\fIBOND_LENGTH\fR
Bond length of dimer in Angstrom.
.TP
\fB\-F\fR N,x, \fB\-\-fit\fR=\fIN\fR,x
Find optimal bondlength and vibration frequency using
N points and displacements from \fB\-x\fR % to +x %.
.TP
\fB\-\-atomize\fR
Calculate Atomization energies.
.IP
Calculator:
.TP
\fB\-k\fR K1,K2,K3, \fB\-\-monkhorst\-pack\fR=\fIK1\fR,K2,K3
Monkhorst\-Pack sampling of BZ.  Example: "4,4,4":
4x4x4 k\-points, "4,4,4g": same set of k\-points shifted
to include the Gamma point.
.TP
\fB\-\-k\-point\-density\fR=\fIK_POINT_DENSITY\fR
Density of k\-points in Angstrom.
.TP
\fB\-p\fR key=value,..., \fB\-\-parameters\fR=\fIkey=value\fR,...
Comma\-separated key=value pairs of calculator specific
parameters.