stop without scf convergence and ESM problems |
- Date: 2014/04/19 16:18
- Name: chi
<chenchi89@qq.com>
- Dear all,
Now I want to use ESM-AIMD calculations to deal with electrode-electrolyte interface. But I have some questions:
1. The scf loops broke out abnormally without convergence as follows and my input datas are listed below. I have tried to modified parameteres such as PAO and VPS, 'scf.Init.Mixing.Weight', 'scf.Min.Mixing.Weight', 'scf.Max.Mixing.Weight', 'MD.Type' and so on, but these did not work. Is there any problems in my input datas? And how could I solve the convergence problems?
2. How could I judge or test whether ESM works correctly in AIMD calculations? What do the effectiveness and correctness of ESM rely on? Calculation methods or the research objective?
Thanks for your time,
Best regards,
Chi
Output:
1 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
2 <DFT> NormRD = 0.756405322418 Criterion = 0.000001000000
3 <DFT> NormRD = 0.738058212191 Criterion = 0.000001000000
4 <DFT> NormRD = 0.585187009395 Criterion = 0.000001000000
5 <DFT> NormRD = 0.464728347508 Criterion = 0.000001000000
6 <DFT> NormRD = 0.369668548378 Criterion = 0.000001000000
7 <DFT> NormRD = 0.294477288929 Criterion = 0.000001000000
8 <DFT> NormRD = 0.234927919438 Criterion = 0.000001000000
9 <DFT> NormRD = 0.187711265321 Criterion = 0.000001000000
10 <DFT> NormRD = 0.150236653700 Criterion = 0.000001000000
11 <DFT> NormRD = 0.011601127397 Criterion = 0.000001000000
12 <DFT> NormRD = 0.000895738642 Criterion = 0.000001000000
13 <DFT> NormRD = 0.000339278585 Criterion = 0.000001000000
14 <DFT> NormRD = 0.000039174592 Criterion = 0.000001000000
15 <DFT> NormRD = 0.000013174965 Criterion = 0.000001000000
16 <DFT> NormRD = 0.000001154042 Criterion = 0.000001000000
17 <DFT> NormRD = 0.000000312074 Criterion = 0.000001000000
18 <DFT> NormRD = 0.000000083778 Criterion = 0.000001000000
19 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
20 <DFT> NormRD = 0.010654333667 Criterion = 0.000001000000
21 <DFT> NormRD = 0.010542639893 Criterion = 0.000001000000
22 <DFT> NormRD = 0.000552925073 Criterion = 0.000001000000
23 <DFT> NormRD = 0.000287477206 Criterion = 0.000001000000
24 <DFT> NormRD = 0.000012610139 Criterion = 0.000001000000
25 <DFT> NormRD = 0.000011529698 Criterion = 0.000001000000
26 <DFT> NormRD = 0.000000908360 Criterion = 0.000001000000
27 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
28 <DFT> NormRD = 0.000418920453 Criterion = 0.000001000000
29 <DFT> NormRD = 0.000414419753 Criterion = 0.000001000000
30 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
31 <DFT> NormRD = 0.000483302272 Criterion = 0.000001000000
32 <DFT> NormRD = 0.000476405510 Criterion = 0.000001000000
33 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
34 <DFT> NormRD = 0.000464197131 Criterion = 0.000001000000
35 <DFT> NormRD = 0.000458199158 Criterion = 0.000001000000
36 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
37 <DFT> NormRD = 0.000426865753 Criterion = 0.000001000000
38 <DFT> NormRD = 0.000421002109 Criterion = 0.000001000000
39 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
40 <DFT> NormRD = 0.000410151939 Criterion = 0.000001000000
41 <DFT> NormRD = 0.000405064303 Criterion = 0.000001000000
42 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
43 <DFT> NormRD = 0.000428637450 Criterion = 0.000001000000
44 <DFT> NormRD = 0.000423093488 Criterion = 0.000001000000
……
My input file:
DATA.PATH /home/soft/soft/openmx3.7/DFT_DATA13
System.CurrrentDirectory ./ # default=./
System.Name MnO2_H2O_0
level.of.stdout 1 # default=1 (1-3) The amount of the standard output during the calculation
level.of.fileout 1 # default=1 (0-2) The amount of information output to the files;1, standard output
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C7.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.50000 0.00000 0.00000 2 2
2 C 0.50000 0.33333 0.66667 2 2
Atoms.SpeciesAndCoordinates>
<MD.Fixed.XYZ
1 0 0 0
2 1 1 1
MD.Fixed.XYZ>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
25 0 0.000
0.000 2.13042 -1.23
0.000 0.000 2.46
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 200 # default=40 The maximum number of SCF iterations
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band|Krylov
scf.Kgrid 1 4 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Mixing.EveryPulay 1 # supported for only ¡¯RMM-DIISK¡¯, and the default value is 1
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.20 # default=0.40
scf.Mixing.History 30 # default=5;the number of previous SCF steps which are used in the estimation,Around 30 is a better choice
scf.Mixing.StartPulay 10 # default=6
scf.Kerker.factor 8.0 # used in the Kerker and RMM-DIISK mixing methods
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
scf.restart off
#scf.system.charge 0.5
ESM.switch on1 # off, on1=v|v|v, on2=m|v|m, on3=v|v|m, on4=on2+EF
ESM.potential.difference 0.0 # default=0.0 (eV)
ESM.wall.switch on
ESM.wall.position 6.0 # default=10.0 (ang)
ESM.wall.height 100.0 # default=100.0 (eV)
ESM.buffer.range 4.5 # default=10.0 (ang)
scf.ProExpn.VNA on # default=on
scf.BufferL.VNA 5 # default=5
scf.RadialF.VNA 7 # default=7
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # 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 12 # default=12
orbitalOpt.MD.maxIter 2 # default=5
orbitalOpt.per.MDIter 2 # 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 7.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 550
orderN.Exact.Inverse.S on
orderN.KrylovS.order 1600
orderN.Recalc.Buffer on
orderN.Expand.Core on
#
# MD or Geometry Optimization
#
MD.Type NVT_VS # Nomd|Constant_Energy_MD|Opt
MD.Opt.DIIS.History 10 # default=3
MD.Opt.StartDIIS 20 # default=5
MD.Opt.EveryDIIS 100 # default=200
MD.maxIter 100 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 5.0e-4 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.4 # default=0.5
<MD.TempControl
1
100 20 300.0 0.0
MD.TempControl>
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
#Band.Nkpath 5
#<Band.kpath
# 25 0.0 0.0 0.0 1.0 0.0 0.0 g X
# 25 1.0 0.0 0.0 1.0 0.5 0.0 X W
# 25 1.0 0.5 0.0 0.5 0.5 0.5 W L
# 25 0.5 0.5 0.5 0.0 0.0 0.0 L g
# 25 0.0 0.0 0.0 1.0 1.0 0.0 g X
#Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.0 0.0 0.2
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -15.0 20.0 # default = -20 20
Dos.Kgrid 6 6 6 # default = Kgrid1 Kgrid2 Kgrid3
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Re: stop without scf convergence and ESM problems