[OMX] section is required only if you use OpenMX (calc_code = OMX)
| Name | Value | Default | Description |
|---|---|---|---|
kppvol |
int [int …] | Grid density per Å**(-3) of reciprocal cell in each stage | |
OMX_infile |
str | File name of OpenMX input file. | |
OMX_outfile |
str | File name of OpenMX output file. | |
ValenceElectrons |
str float float [str float float …] | The number of initial charges for up and down spin states. |
e.g. in NaCl: ValenceElectrons = Na 4.5 4.5 Cl 3.5 3.5.