The list of output files is shown below.
The details of each file are described in each section (Test calculation,
Generation of pseudopotential, and Generation of pseudo-atomic orbitals).
C0.alog input file and results of SCF calculations C0.ao radial wave functions in all electrons SCF calculations C0.aden electron density of all electrons.calc.type=VPS
C0.nsvps non-separable pseudopotentials C0.vps input file, results of the SCF calculation, and pseudopotentials in a KB separable form, and partial core density PCC C0.vpao radial parts of pseudo-atomic orbitals for pseudopotentials C0.vden valence electron density, the total electron density, core electron density, modified core electron density for PCC C0.loc local part of pseudopotentials C0.ld0 logarithmic derivatives of wave functions(l=0). C0.ld1 logarithmic derivatives of wave functions(l=1).calc.type=PAO
C0.pao radial parts of pseudo-atomic orbitals under a confinement potentialIn these output files, two files, C0.vps and C0.pao, could be the input files for OpenMX. When these two files are used in OpenMX, please copy C0.vps to directory, openmx*.*/DFT_DATA**/VPS, and copy C0.pao to directory, openmx*.*/DFT_DATA**/PAO, respectively.