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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
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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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