non convergence calculation problem! |
- Date: 2006/11/02 02:37
- Name: sabri
<msmajdoub@uh.edu>
- Dear Opemmx users,
I am trying to relax a cluster sphere of NaCl of 6A radius under different values of stains.
My reference state is the undeformed sphere wich I just relaxed using DIIS solver.
The run convergence and give me the new relaxed positions of the atoms of the NaCl sphere what we called the reference state at reference energy. Since I want to evaluate the total energy for each case of strain, I am applying a tridiagonal strain by increasing basically the radius of the relaxed sphere by 0.2%, 0.3% and 0.5%. I have used the same code for the reference run and just changed the new atomic positions. Results are not converging.
If anyone have an idea about what is going wrong please let me know.
Thank you for the help in advance.
Regards,
-------------------------------------------------------------------------------------------------------------------------------------------------
#
# SCF calculation of a NaCl cluster by the LDA
# and the cluster method
#
#
# naclclustersphere6A0.2%nomd1
#
Data.Path /home/m/msmajdoub/bin/DFT_DATA
System.CurrrentDirectory ./ # default=./
System.Name naclclustersphere6A
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Na Na8.0-s2p2 Na_TM_PCC
Cl Cl6.0-s2p2d2 Cl_LDA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 33
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Na 0.002455 0.002776 0.001894 3.5 3.5 1
2 Na 0.000892 -2.750560 2.750460 3.5 3.5 1
3 Na 2.750460 -0.000681 2.750490 3.5 3.5 1
4 Na 2.750019 2.750159 0.005371 3.5 3.5 1
5 Cl 2.708606 2.708476 2.709578 3.5 3.5 1
6 Cl 2.835019 -0.000020 0.000100 3.5 3.5 1
7 Cl 0.000030 -2.833165 0.000100 3.5 3.5 1
8 Cl 0.000000 0.000000 2.835971 3.5 3.5 1
9 Na 5.577803 -0.000180 0.000290 3.5 3.5 0
10 Na 0.000020 -5.577403 0.000030 3.5 3.5 0
11 Na 0.000000 0.000000 5.578134 3.5 3.5 0
12 Na 2.749939 2.750079 0.005000 3.5 3.5 1
13 Cl 2.708707 2.708576 2.709298 3.5 3.5 1
14 Na 2.750460 0.001172 -2.750500 3.5 3.5 1
15 Cl 2.708897 -2.708356 -2.707845 3.5 3.5 1
16 Na 0.000261 -2.750350 -2.750300 3.5 3.5 1
17 Cl 2.708686 -2.708757 -2.707825 3.5 3.5 1
18 Na -0.000000 -0.000000 -5.577833 3.5 3.5 0
19 Na 0.000210 -2.750410 -2.750310 3.5 3.5 1
20 Na 2.750390 -0.000792 -2.750440 3.5 3.5 1
21 Cl 2.708707 2.708496 -2.707885 3.5 3.5 1
22 Cl -0.000000 -0.000000 -2.835269 3.5 3.5 1
23 Cl 2.708827 2.708747 -2.707755 3.5 3.5 1
24 Na 0.000090 -5.577563 -0.000100 3.5 3.5 0
25 Na 0.000631 -2.750520 2.750430 3.5 3.5 1
26 Na 2.750009 -2.750099 0.005150 3.5 3.5 1
27 Cl 2.708727 -2.708707 2.709458 3.5 3.5 1
28 Cl 0.000010 2.833466 0.000120 3.5 3.5 1
29 Na 5.578063 0.000020 0.000221 3.5 3.5 0
30 Na 2.750450 0.000431 2.750460 3.5 3.5 1
31 Na 2.749969 -2.750129 0.005070 3.5 3.5 1
32 Cl 2.708967 -2.708456 2.709388 3.5 3.5 1
33 Cl 2.835710 0.000010 0.000100 3.5 3.5 1
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
30.0000 0.00000 0.00000
0.00000 30.0000 0.00000
0.00000 0.00000 30.0000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
#scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-Diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Kerker.factor 3.0 # default=1.0
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.Mixing.EveryPulay 5 # default=5
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 4 # default=5
orbitalOpt.per.MDIter 4 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 4.0 # default=5.0 (Ang)
orderN.NumHoppings 1 # default=2
#
# MD or Geometry Optimization
#
MD.Type Constraint_Opt # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 4.0e-4 # default=1.0e-4 (Hartree/bohr)
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# restart using a restart file, *.rst
#
scf.restart off # on|off,default=off
#
# Band dispersion
#
Band dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exit
# the reciprical lattice vector is employed
Band.Nkpath 4
<Band.kpath
25 0.00 0.00 0.00 0.50 0.00 0.00 g X
25 0.50 0.00 0.00 0.50 0.25 0.00 X W
25 0.50 0.25 0.00 0.25 0.25 0.25 W L
25 0.25 0.25 0.25 0.00 0.00 0.00 L g
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 3 # default=1
num.LUMOs 3 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
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Re: non convergence calculation problem!