adpack1.8: high grid.xmax parameter |
- Date: 2006/06/09 23:06
- Name: M. Gusso
<michele.gusso@brindisi.enea.it>
- Using adpack (version 1.8) to calculate pseudopotentials for carbon ( see input
file below), it happens that increasing the grid.xmax parameter from its default
value (2.5) up to 5.0 determines different pseudoatomic orbitals and
pseudopotentials. What is the origin of these instabilities ?
Here is my input file
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name C6.0
Log.print OFF # ON|OFF
System.UseRestartfile NO # NO|YES, default=NO
System.Restartfile H0 # default=null
#
# Calculation type
#
eq.type sch # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type LDA # LDA|GGA
AtomSpecies 6
max.ocupied.N 3
total.electron 6.0
valence.electron 4.0
<ocupied.electrons
1 2.0
2 2.0 1.99999
3 0.0 0.0 0.00001
ocupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -7.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 5.0 #2.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 8000 # default=4000
grid.num.output 2000 # default=2000
scf.maxIter 60 # default=40
scf.Mixing.Type Simple # Simple|GR-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.300
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.800 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-11 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type TM # BHS|TM
number.vps 3
<pseudo.NandL
0 2 0 1.30
1 2 1 1.20
2 3 2 1.0
pseudo.NandL>
Blochl.projector.num 2 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 1.40 # default=smallest_cutoff_vps
local.origin.ratio 4.00 # default=3.0
log.deri.RadF.calc off #on # ON|OFF
log.deri.MinE -3.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 50 # default=50
<log.deri.R
0 2.0
1 2.0
2 2.0
log.deri.R>
ghost.check off # on # ON|OFF
charge.states.num 1
<charge.states
0.000
charge.states>
charge.pcc.calc off #on # ON|OFF
pcc.ratio 0.25 # default=1.0
pcc.ratio.origin 5.0 # default=6.0
maxL.pao 2 # default=2
num.pao 6 # default=7
radial.cutoff.pao 6.0 # default=5.0 (Bohr)
height.of.wall 20000.0 # default=4000.0 (Hartree)
rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE -3.000 # default=-3.000 (Hartree)
charge.states.num 1
<charge.states
0.000
charge.states>
charge.pcc.calc off #on # ON|OFF
pcc.ratio 0.25 # default=1.0
pcc.ratio.origin 5.0 # default=6.0
search.UpperE 20.000 # default=20.000 (Hartree)
num.of.partition 1200 # default=300
matching.point.ratio 0.67 # default=0.67
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Re: adpack1.8: high grid.xmax parameter