Re: How to generate a mixed pseudopotential ( No.1 ) 
 Date: 2015/06/08 14:04
 Name: T. Ozaki
 Hi,
One can generate a mixed pseudopotential located in between atoms A and B whose nuclear charges are Z and Z+1, respectively. Please see http://www.openmxsquare.org/adpack_man2.2/node23.html
Mixing of pseudopotentials for arbitrary atoms is not supported.
Regards,
TO

Re: How to generate a mixed pseudopotential ( No.2 ) 
 Date: 2015/06/09 03:16
 Name: PR
 Dear Prof. Ozaki,
Thanks for your response, Is there any fundamental reason that it is not supported by OpenMX? Is it possible that I manually generate two Fully relativistic pseudopotentials and their related Pseudoatomic orbitals and then mix them to get the desired mixing of pseudopotentials for my arbitrary atoms?
If I know what parts of Fully relativistic pseudopotentials and Pseudoatomic orbitals are used in the OpenMX code after generation by ADPACK can be very helpful.
For example, I assume in Fully relativistic pseudopotentials, OpenMX use only Core electron densities for PCC <density.PCC density.PCC> and <Pseudo.Potentials Pseudo.Potentials>
And in Pseudoatomic orbitals OpenMX use only Charge density of valence electrons <valence.charge.density valence.charge.density> and DATA for multiple pseudo atomic orbitals.
Is this true?
Is there any guidance you could probably give in case of mixing basis functions or getting the Pseudoatomic orbitals for the mixed pseudopotential?
Thanks in advance,
Best regards,
PR

Re: How to generate a mixed pseudopotential ( No.3 ) 
 Date: 2015/06/09 17:32
 Name: T. Ozaki
 Hi,
OpenMX reads from *.vps the following information:
AtomSpecies total.electron valence.electro grid.num.output j.dependent.pseudo.potentials <project.energies ... project.energies> <Pseudo.Potentials ... Pseudo.Potentials> <density.PCC ... density.PCC>
and from *.pao the following information:
AtomSpecies grid.num.output <valence.charge.density ... valence.charge.density> radial.cutoff.pao PAO.Lmax PAO.Mul <pseudo.atomic.orbitals.L=* ... pseudo.atomic.orbitals.L=*>
It might be possible to generate a mixed pseudoatom by properly mixing these information of arbitrary two atoms, being worth considering.
Regards,
TO
