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vps calculated by LDA Date: 2011/08/23 14:38 Name: wsajad   <wsajad44@gmail.com> dear users admn. is it possible to use vps generated by LDA and calculate band structure by keeping scf eigenvalue solver at GGA. WITH REGARDS..

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Re: vps calculated by LDA ( No.1 ) Date: 2011/08/23 21:16 Name: T.Ozaki Hi, It is possible. But it would be better to keep the consistency. Regards, TO Re: vps calculated by LDA ( No.2 ) Date: 2011/08/28 17:36 Name: wsajad  <wsajad44@gmail.com> dear sir, i have seen many pseudopotentials in the dftdat/vps, some vps files are having lesser number of electrons in their configuration. how can i generate those pseudopotentials from adpack.. as an example of Ga below; *************************************************** System.CurrrentDirectory ./ System.Name Ga_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <ocupied.electrons 1 1.0000 2 1.0000 3.0000 3 1.0000 3.0000 5.0000 4 1.0000 0.5000 0.0000 0.0000 ocupied.electrons> <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.000 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 <pseudo.NandL 0 4 0 2.0000 1 4 1 1.9000 pseudo.NandL> Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -1.00000 log.deri.MaxE 2.10000 log.deri.num 50 <log.deri.R 0 3.0000 1 3.0000 log.deri.R> ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** with regards;

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