Output files

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).

calc.type=ALL

   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 potential

In 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.