 Re: Error with the num of thread in ADPACK code ( No.1 ) |
- Date: 2026/01/28 13:20
- Name: Hiroyuki Kawai <f21j501c@mail.cc.niigata-u.ac.jp>
- Dear Kieran,
I took a look at your input file and console logs, and I noticed that there seem to be quite a few errors.
As an example, a correct input file for Silicon (Si) should look like this:
***************************************************
Input file
***************************************************
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Si_PBE19
Log.print OFF # ON|OFF
System.UseRestartfile yes # NO|YES, default=NO
System.Restartfile Si_PBE19 # default=null
#
# Calculation type
#
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#
# Atom
#
AtomSpecies 14
max.occupied.N 3
total.electron 14.0
valence.electron 4.0
<occupied.electrons
1 2.0
2 2.0 6.0
3 2.0 2.0 0.0
occupied.electrons>
#
# parameters for solving 1D-differential equations
#
grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 10000 # default=4000
grid.num.output 500 # default=2000
#
# SCF
#
scf.maxIter 40 # 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 0.500 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-12 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type MBK # BHS|TM
number.vps 6
<pseudo.NandL
0 3 0 1.50 0.0
1 3 1 1.70 0.0
2 3 2 1.80 0.0
3 4 0 2.20 -0.1
4 4 1 2.40 -0.1
5 5 2 2.40 0.1
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 1.50 # 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 70 # default=50
<log.deri.R
0 2.8 2.8
1 2.8 2.8
2 2.8 2.8
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 on # ON|OFF
pcc.ratio 0.1 # default=1.0
pcc.ratio.origin 9.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 3 # default=2
num.pao 5 # default=7
radial.cutoff.pao 7.5 # 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 20.000 # default=20.000 (Hartree)
num.of.partition 1200 # default=300
matching.point.ratio 0.67 # default=0.67
Assuming you save this file as Si_pseudo.inp, you can execute ADPACK using the following command:
adpack Si_pseudo.inp -nt ${OMP_NUM_THREADS} > Si_pseudo.out
(Please note that MPI parallelization is not supported).
Best regards,
Hiroyuki Kawai
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Error with the num of thread in ADPACK code