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pseudopotential for positive charged atoms
Date: 2014/01/17 01:27
Name: JT

I make Cs+(positive charged Cs atom) PAO and VPS using adpack 2.2.

I just change the value in total.electron, valence.electron and occupied.electrons.

But it's not working in openmx 3.7.

<SetPara_DFT> VPSs of species Cs were normally found.
Cs_PBE13p.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<ReadPara_DFT> YOUSO19=14 YOUSO20=49
Invalid values for the initial densities of atom 99 (valid sum: 9.000)
<ReadPara_DFT> YOUSO19=14 YOUSO20=49

The above is the end of the output file.

How can i sove this problem?
Page: [1]

Re: pseudopotential for positive charged atoms ( No.1 )
Date: 2014/01/28 09:44
Name: T. Ozaki


The message means that you are specifying improper initial charge density in your
input file.



Page: [1]