 Re: Optimised ZnO (1010) nonpolar surface ( No.1 ) |
- Date: 2014/02/19 20:49
- Name: Artem <artem.pulkin@epfl.ch>
- Could you please provide your output?
|
| Re: Optimised ZnO (1010) nonpolar surface ( No.2 ) |
- Date: 2014/02/20 09:57
- Name: T. Ozaki
- Hi,
Tuning parameters gives me the following convergent result:
MD_iter SD_scaling |Maximum force| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)
1 0.94486299 0.04240245 0.02120123 -1286.43127972
2 0.94486299 0.03823060 0.01911530 -1286.43418326
3 0.94486299 0.03585974 0.01792987 -1286.43661575
4 0.94486299 0.03523892 0.01761946 -1286.43870329
5 2.36215748 0.03432234 0.03175063 -1286.44059208
6 2.36215748 0.02916189 0.03175063 -1286.44349291
7 2.36215748 0.02081226 0.02601532 -1286.44571236
8 2.36215748 0.01291556 0.01614444 -1286.44709966
9 5.90539370 0.01082331 0.03175063 -1286.44785859
10 5.90539370 0.01044422 0.03175063 -1286.44914517
11 5.90539370 0.01112103 0.03175063 -1286.45034075
.......
.......
145 3.69087106 0.00061178 0.00240372 -1286.49374325
146 3.69087106 0.00070522 0.00037774 -1286.49374707
147 3.69087106 0.00073797 0.00118778 -1286.49374697
148 3.69087106 0.00036820 0.00035928 -1286.49374718
149 3.69087106 0.00024884 0.00035928 -1286.49374728
Please see below the input file I used for the calculation.
I would hope that you try more before submitting this kind of question.
Regards,
TO
------------------------
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name zno
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
Zn Zn6.0S-s2p2d2 Zn_PBE13S
O O5.0-s2p2d1 O_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 32
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Zn 0 0 0 6 6
2 Zn 1.642 0.94819 2.6515 6 6
3 O 0 0 2.00984 3 3
4 O 1.642 0.94819 4.66134 3 3
5 Zn 3.284 0 0 6 6
6 Zn 4.926 0.94819 2.6515 6 6
7 O 3.284 0 2.00984 3 3
8 O 4.926 0.94819 4.66134 3 3
9 Zn 6.568 0 0 6 6
10 Zn 8.21 0.94819 2.6515 6 6
11 O 6.568 0 2.00984 3 3
12 O 8.21 0.94819 4.66134 3 3
13 Zn 9.852 0 0 6 6
14 Zn 11.494 0.94819 2.6515 6 6
15 O 9.852 0 2.00984 3 3
16 O 11.494 0.94819 4.66134 3 3
17 Zn 13.136 0 0 6 6
18 Zn 14.778 0.94819 2.6515 6 6
19 O 13.136 0 2.00984 3 3
20 O 14.778 0.94819 4.66134 3 3
21 Zn 16.42 0 0 6 6
22 Zn 18.062 0.94819 2.6515 6 6
23 O 16.42 0 2.00984 3 3
24 O 18.062 0.94819 4.66134 3 3
25 Zn 19.704 0 0 6 6
26 Zn 21.346 0.94819 2.6515 6 6
27 O 19.704 0 2.00984 3 3
28 O 21.346 0.94819 4.66134 3 3
29 Zn 22.988 0 0 6 6
30 Zn 24.63 0.94819 2.6515 6 6
31 O 22.988 0 2.00984 3 3
32 O 24.63 0.94819 4.66134 3 3
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
40.000 0.0000 0.0000
-1.642 2.844 0.0000
0.0000 0.0000 5.303
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 300 # default=300 (K)
scf.energycutoff 300 # default=150 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 1 6 6 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # 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 0.100 # default=0.40
scf.Kerker.factor 30.0
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.SpinOrbit.Coupling off # On|Off, default=off
#
# restart using *.rst
#
MD.Type RF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 30 # default=5
MD.Opt.EveryDIIS 200 # default=10
MD.maxIter 200 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 0.0003 # default=1.0e-4 (Hartree/bohr)
<MD.Fixed.XYZ
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0
5 0 0 0
6 0 0 0
7 0 0 0
8 0 0 0
9 0 0 0
10 0 0 0
11 0 0 0
12 0 0 0
13 1 1 1
14 1 1 1
15 1 1 1
16 1 1 1
17 1 1 1
18 1 1 1
19 1 1 1
20 1 1 1
21 1 1 1
22 1 1 1
23 1 1 1
24 1 1 1
25 1 1 1
26 1 1 1
27 1 1 1
28 1 1 1
29 1 1 1
30 1 1 1
31 1 1 1
32 1 1 1
MD.Fixed.XYZ>
HS.fileout off # on|off, default=off
scf.restart off
 |
| Re: Optimised ZnO (1010) nonpolar surface ( No.3 ) |
- Date: 2014/02/20 12:13
- Name: Moh Adhib Ulil Abso
- Dear Prof. Ozaki
Thank you very much for your suggestion.
Regards
Adhib
|
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Optimised ZnO (1010) nonpolar surface