Geometry optimization |
- Date: 2007/10/26 20:23
- Name: asaaravind
<mails2asa@gmail.com>
- Dear Dr.Ozaki,
I am a new user of openmx. I am trying to do an optimization of fe/co bilayer , using diis algorithm. It has been seen that forces are not geting converged properly...
Her is my input...
-------------------------------------------------------------------------------------------------------------------SCF calculation of a feco by the GGA PBE
# and the cluster method
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name feco1
DATA.PATH /home/opt/openmx/DFT_DATA
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
Fe Fe6.5-s11p11d11 Fe_PBE
Co Co6.5-s11p11d11 Co_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000000000 0.000000000 0.000000000 8.0 6.0
2 Fe 0.500000000 0.000000000 0.000000000 8.0 6.0
3 Fe 0.000000000 0.500000000 0.000000000 8.0 6.0
4 Fe 0.500000000 0.500000000 0.000000000 8.0 6.0
5 Fe 0.250000000 0.250000000 0.0500000000 8.0 6.0
6 Fe 0.750000000 0.250000000 0.0500000000 8.0 6.0
7 Fe 0.250000000 0.750000000 0.0500000000 8.0 6.0
8 Fe 0.750000000 0.750000000 0.0500000000 8.0 6.0
9 Co 0.000000000 0.000000000 0.100000000 8.0 7.0
10 Co 0.500000000 0.000000000 0.100000000 8.0 7.0
11 Co 0.000000000 0.500000000 0.100000000 8.0 7.0
12 Co 0.500000000 0.500000000 0.100000000 8.0 7.0
13 Co 0.250000000 0.250000000 0.15000000000 8.0 7.0
14 Co 0.750000000 0.250000000 0.15000000000 8.0 7.0
15 Co 0.250000000 0.750000000 0.15000000000 8.0 7.0
16 Co 0.750000000 0.750000000 0.15000000000 8.0 7.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
5.733 0.0 0.0
0.0 5.733 0.0
0.0 0.0 28.665
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 200 # default=150 (Ry)
scf.maxIter 40 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 6 6 2 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2500.0 # default=3600 (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 7 # default=5
orbitalOpt.per.MDIter 20 # 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 6.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH# Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 4 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 40 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# restart using a restart file, *.rst
#
scf.restart on # on|off,default=off
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # 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 -10.0 10.0 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
------------------------------------------------------------------------------------------------------------------
here is part of my output
-----------------------------------------------------------------------------------------------------------------
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
16
1 Fe 1.74198 1.43684 0.22261 0.007843089820 -0.037319430132 0.086692134026
2 Fe 0.65136 -1.25685 4.97929 -0.002542933896 -0.043971763277 0.034684994472
3 Fe -2.31465 -0.81852 4.97922 0.001217508812 0.025059408028 0.015499760975
4 Fe 1.42247 2.49537 -1.80107 -0.601091804520 0.705474167556 0.203267042474
5 Fe -1.09577 2.78264 -10.14225 0.567277149012 -0.396493404248 0.477469262597
6 Fe 1.20858 -1.38853 10.44052 0.245264102190 -0.803689864702 0.003344049724
7 Fe 0.76075 0.12338 10.43634 -0.239431280399 0.797422527128 -0.003503653058
8 Fe 0.53770 1.11121 3.94732 0.014105714957 0.023256085196 -0.004881791942
9 Co 3.05096 -2.38457 -6.69177 0.011347619378 0.006429875174 -0.005355197523
10 Co -1.01112 1.30581 14.37649 0.039866685650 0.033120204021 0.011438120809
11 Co 2.35195 0.45274 14.36432 -0.041419177436 -0.034118335416 0.013868911569
12 Co 2.42508 1.34946 -2.26321 0.596963231445 -0.665526653924 -0.301835316323
13 Co 1.06195 2.42232 -6.05954 -0.023251619499 -0.007163535369 0.007117252081
14 Co -1.09180 1.03565 2.02862 0.273429129377 0.879567031452 -0.045869567719
15 Co -1.55577 -0.44397 2.06618 -0.288493936416 -0.877670478393 0.009389665433
16 Co -2.14500 -2.22230 -11.01770 -0.565799106632 0.386712012635 -0.477582594012
coordinates.forces>
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 12741.061
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 1 12739.747 0 12741.061
readfile = 3 19.581 0 19.582
truncation = 2 240.290 0 241.056
MD_pac = 0 0.223 2 0.649
DFT = 0 12465.364 2 12466.036
*** In DFT ***
Set_OLP_Kin = 2 87.415 1 107.762
Set_Nonlocal = 1 463.878 2 484.819
Set_Hamiltonian = 1 7463.878 2 7464.037
Poisson = 3 502.976 1 504.707
Diagonalization = 0 205.319 2 205.688
Mixing_DM = 0 18.888 3 19.930
Force = 3 738.793 1 738.810
Total_Energy = 1 326.547 0 326.652
Set_Aden_Grid = 0 42.394 1 44.314
Set_Orbitals_Grid = 2 124.546 0 127.387
Set_Density_Grid = 0 2288.425 1 2363.528
Others = 1 102.657 0 177.463
-----------------------------------------------------------------------------------------------------------------
can you please advice me , wat changes i have to do to get a converged geometry...
thanking you,
Asa Aravindh.S
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Re: Geometry optimization