NPA calculation error |
- Date: 2017/11/07 23:56
- Name: Reza
<reza_b_m_a@yahoo.com>
- Hi,
when I am doing NPA-NBO calculation for my structure, I got following error:
***********************************************
NATURAL ATOMIC ORBITAL (NAO) Analysis
***********************************************
## Threshold for occupied or Rydberg orbital in NAO calc.: 0.850000 elec.
Maximum number of L = 3
Maximum number of M = 2
Size of full matrix = 272
<< 1 >> Setting density & overlap matrices P & S
<< 2 >> Intraatomic orthogonalization
<< 2-2 >> Symmetry averaging of P & S
<< 2-3 >> Formation of pre-NAOs
<< 2-4 >> Construction of S & P for pre-NAOs
<< 3-1 >> OWSO of NMB orbitals (Ow)
<< 3-2 >> Schmidt interatomic orthogonalization of NRB to NMB (O_schm)
<< 3-3 >> Symmetry averaging of NRB orbitals (N_ryd)
<< 3-4 >> OWSO of NRB orbitals (Ow)
Found ill-conditioned eigenvalues (4)
Stopped calculation
Here is my input:
=========================================================================================
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_Ni_BFGS
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
O O6.0-s2p2d1 O_PBE13
C C6.0-s2p2d1 C_PBE13
Ni Ni6.0H-s2p2d2f1 Ni_PBE13H
Definition.of.Atomic.Species>
DATA.PATH /root/openmx3.8/DFT_DATA13
#
# Atoms
#
Atoms.Number 20
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.29817647 -0.00974942 0.00271030 2 2
2 C 0.07735698 0.21271463 -0.00369833 2 2
3 C 0.63225100 -0.00761106 -0.00268738 2 2
4 C 0.39521650 0.20558507 0.01848720 2 2
5 C 0.96516351 -0.00939001 -0.00436809 2 2
6 C 0.75134756 0.21036883 0.00354440 2 2
7 C 0.29813547 0.32393332 0.00274364 2 2
8 C 0.07962713 0.54783869 -0.00191356 2 2
9 C 0.40954510 0.54561807 -0.00105552 2 2
10 C 0.96819923 0.32520599 -0.00229366 2 2
11 C 0.75146343 0.55712592 0.00353982 2 2
12 C 0.30033476 0.65815985 -0.00296964 2 2
13 C 0.07745163 0.88077960 -0.00375033 2 2
14 C 0.63227835 0.65592983 -0.00267632 2 2
15 C 0.40953568 0.87990303 -0.00107845 2 2
16 C 0.96829256 0.65916103 -0.00231897 2 2
17 C 0.74432006 0.88018519 -0.00558733 2 2
18 C 0.82407122 0.41991246 0.13622653 2 2
19 O 0.90987869 0.46245041 0.18714119 3 3
20 Ni 0.64363564 0.32988696 0.06283435 9 9
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
6.43999669 -3.71539778 0.00000000
0.00000000 7.43499000 0.00000000
0.00000000 0.00000000 20.00000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
#scf.restart on
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 1700 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 8 8 1 # means 4x4x4
scf.Mixing.Type simple # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 12 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
#
# NBO
nbo.switch on1
#
# MD or Geometry Optimization
#
#MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
#MD.Opt.DIIS.History 8 # default=7
#MD.Opt.StartDIIS 3 # default=5
#MD.Opt.EveryDIIS 1000 # default=10
#MD.maxIter 1000 # default=1
#MD.Opt.criterion 7.0e-4 # default=1.0e-4 (Hartree/bohr)
=======================================================================================
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Re: NPA calculation error