apdftΒΆ
Write Electrostatic potentials at core positions The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.
Property Name |
Default Value |
Description |
Valid Input |
|---|---|---|---|
job_name |
system |
Input file name without extension, also used for intermediate
files
|
|
grid |
medium |
grid quality |
xcoarse
coarse
medium
fine
xfine
|
state |
n |
QM state to generate potential |
|
input |
OPTIONAL |
orbfile to read from, otherwise use job_name |
|
output |
OPTIONAL |
File to write atoms atomids and potentials at those positions
from
|
Note
An xml file containing the defaults for the apdft calculator can be created via -p apdft -o FILENAME command line options `