 Re: Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK ( No.1 ) |
- Date: 2025/02/05 10:36
- Name: Hiroyuki Kawai <f21j501c@mail.cc.niigata-u.ac.jp>
- Dear Mr.Enomoto,
I am also trying to create a pseudopotential using ADPACK for the XPS binding energy calculations of the F 1s orbital.
From what I can see, there appear to be no particular errors in the part of the input file you pasted.
If possible, could you please share the entire input file?
Best regards.
|
| Re: Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK ( No.2 ) |
- Date: 2025/02/07 08:51
- Name: Enomoto <satoru.enomoto.r2@smm-g.com>
- Thank you for your reply, Mr. Kawai.
The input file is as follows:
### input file ###
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name F_PBE19_1s_all
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile F_PBE19_1s_all # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type all # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 9
max.occupied.N 2
total.electron 9.0
valence.electron 9.0
<occupied.electrons
1 1.4
2 2.0 5.6
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 10000 # default=4000
grid.num.output 500 # default=2000
#
# SCF
#
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 0.700 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-13 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 5
<pseudo.NandL
0 2 0 1.20 0.0
1 2 1 1.10 0.0
2 3 0 2.20 -0.3
3 3 1 2.20 0.3
4 3 2 1.20 0.0
pseudo.NandL>
Blochl.projector.num 4 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
#local.cutoff 1.50 # default=smallest_cutoff_vps
local.origin.ratio 2.70 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 100 # default=50
<log.deri.R
0 2.2 2.2
1 2.2 2.2
2 1.9 1.9
log.deri.R>
ghost.check off # ON|OFF
#
# Core electron density for partial core correction
# pcc.ratio=rho_core/rho_V,
# pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#
charge.pcc.calc off # ON|OFF
pcc.ratio 0.06 # default=1.0
pcc.ratio.origin 7.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 11.0 # 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)
search.UpperE 60.000 # default=20.000 (Hartree)
num.of.partition 2000 # default=300
matching.point.ratio 0.67 # default=0.67
PAO.potential.charge
### End of input file ###
Best regards.
 |
| Re: Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK ( No.3 ) |
- Date: 2025/02/07 09:58
- Name: Hiroyuki Kawai <f21j501c@mail.cc.niigata-u.ac.jp>
- Dear Mr. Enomoto,
Thank you for sharing the input file.
After checking the file you provided, I discovered the cause of the error.
It stemmed from incorrect specifications for “number.vps” and “pseudo.NandL.”
Below, you will find the input file with the corrected “number.vps” and “pseudo.NandL.”
### input file ###
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name F_PBE19_1s_all
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile F_PBE19_1s_all # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type all # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 9
max.occupied.N 2
total.electron 9.0
valence.electron 9.0
<occupied.electrons
1 1.4
2 2.0 5.6
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 10000 # default=4000
grid.num.output 500 # default=2000
#
# SCF
#
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 0.700 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-13 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 6
<pseudo.NandL
0 1 0 0.80 0.0
1 2 0 1.20 0.0
2 2 1 1.10 0.0
3 3 0 2.20 -0.3
4 3 1 2.20 0.3
5 3 2 1.20 0.0
pseudo.NandL>
Blochl.projector.num 4 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
#local.cutoff 1.50 # default=smallest_cutoff_vps
local.origin.ratio 2.70 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 100 # default=50
<log.deri.R
0 2.2 2.2
1 2.2 2.2
2 1.9 1.9
log.deri.R>
ghost.check off # ON|OFF
#
# Core electron density for partial core correction
# pcc.ratio=rho_core/rho_V,
# pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#
charge.pcc.calc off # ON|OFF
pcc.ratio 0.06 # default=1.0
pcc.ratio.origin 7.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 15 # default=7
radial.cutoff.pao 11.0 # 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)
search.UpperE 60.000 # default=20.000 (Hartree)
num.of.partition 2000 # default=300
matching.point.ratio 0.67 # default=0.67
### End of input file ###
Best regards.
|
| Re: Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK ( No.4 ) |
- Date: 2025/02/10 08:58
- Name: Enomoto <satoru.enomoto.r2@smm-g.com>
- Dear Mr. Kawai,
The calculations completed successfully with the revised input file you provided.
I understand that the errors were caused by the 1s orbital not being considered in pseudo.NandL.
Thank you very much for your assistance.
Best regards,
|
Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK