Top Page > Browsing

How to generate a mixed pseudopotential Date: 2015/04/16 01:11 Name: PR Dear OpenMX Developers/Users, Would you kindly let me know how to generate a mixed pseudopotential to be used in the Virtual Crystal Approximation (VCA)? I need to create a new virtual atom to be a mixture of two other atoms with appropriate weights which is needed in VCA. I know that it is possible in Siesta code. But I could not find any info about it in OpenMX website. I would appreciate any kind of info/help in this regard. Best regards. P. R.

Page: [1]

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.openmx-square.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 Pseudo-atomic 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 Pseudo-atomic 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 Pseudo-atomic 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 Pseudo-atomic 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 pseudo-atom by properly mixing these information of arbitrary two atoms, being worth considering. Regards, TO

Page: [1]