[OMX] section

[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.