Numerical errors of the total energy |
- Date: 2022/12/14 13:35
- Name: Naoki Uemura
<uemura.naoki@kuas.ac.jp>
- Dear All,
I am trying to calculate a Mg slab model. There seem to be significant numerical errors of the total energy even if the same input file is used regardless of cutoff energies, about 0.1 Hatree/system. SCFs always converge about 50 times. Cutoff energies were calculated using 100 Ryd to 800 Ryd.
Can the errors be reduced by adjusting the input conditions? Is this due to the anisotropic structure?
Could you please give me some advice to reduce numerical errors of the total energy?
Best regards,
Naoki Uemura
########### INPUT ###########
#
# This was generated by OpenMX Viewer
#
System.CurrrentDirectory ./
System.Name Mg64
level.of.stdout 1
level.of.fileout 1
Species.Number 1
<Definition.of.Atomic.Species
Mg Mg9.0-s3p2d1 Mg_PBE19
Definition.of.Atomic.Species>
Atoms.Number 64
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Mg 0.2166500 0.0000000 0.8492800 4.0 4.0
2 Mg 0.7833500 0.0000000 0.1507200 4.0 4.0
3 Mg 0.7166500 0.5000000 0.8492800 4.0 4.0
4 Mg 0.2833500 0.5000000 0.1507200 4.0 4.0
5 Mg 0.9503100 0.0000000 0.8413700 4.0 4.0
6 Mg 0.0496900 0.0000000 0.1586300 4.0 4.0
7 Mg 0.4503100 0.5000000 0.8413700 4.0 4.0
8 Mg 0.5496900 0.5000000 0.1586300 4.0 4.0
9 Mg 0.6055200 0.0000000 0.8032400 4.0 4.0
10 Mg 0.3944800 0.0000000 0.1967600 4.0 4.0
11 Mg 0.1055200 0.5000000 0.8032400 4.0 4.0
12 Mg 0.8944800 0.5000000 0.1967600 4.0 4.0
13 Mg 0.3391800 0.0000000 0.7953300 4.0 4.0
14 Mg 0.6608200 0.0000000 0.2046700 4.0 4.0
15 Mg 0.8391800 0.5000000 0.7953300 4.0 4.0
16 Mg 0.1608200 0.5000000 0.2046700 4.0 4.0
17 Mg 0.9943900 0.0000000 0.7572000 4.0 4.0
18 Mg 0.0056100 0.0000000 0.2428000 4.0 4.0
19 Mg 0.4943900 0.5000000 0.7572000 4.0 4.0
20 Mg 0.5056100 0.5000000 0.2428000 4.0 4.0
21 Mg 0.7280500 0.0000000 0.7492800 4.0 4.0
22 Mg 0.2719500 0.0000000 0.2507200 4.0 4.0
23 Mg 0.2280500 0.5000000 0.7492800 4.0 4.0
24 Mg 0.7719500 0.5000000 0.2507200 4.0 4.0
25 Mg 0.3832600 0.0000000 0.7111500 4.0 4.0
26 Mg 0.6167400 0.0000000 0.2888500 4.0 4.0
27 Mg 0.8832600 0.5000000 0.7111500 4.0 4.0
28 Mg 0.1167400 0.5000000 0.2888500 4.0 4.0
29 Mg 0.1169200 0.0000000 0.7032400 4.0 4.0
30 Mg 0.8830800 0.0000000 0.2967600 4.0 4.0
31 Mg 0.6169200 0.5000000 0.7032400 4.0 4.0
32 Mg 0.3830800 0.5000000 0.2967600 4.0 4.0
33 Mg 0.7721300 0.0000000 0.6651100 4.0 4.0
34 Mg 0.2278700 0.0000000 0.3348900 4.0 4.0
35 Mg 0.2721300 0.5000000 0.6651100 4.0 4.0
36 Mg 0.7278700 0.5000000 0.3348900 4.0 4.0
37 Mg 0.5057900 0.0000000 0.6572000 4.0 4.0
38 Mg 0.4942100 0.0000000 0.3428000 4.0 4.0
39 Mg 0.0057900 0.5000000 0.6572000 4.0 4.0
40 Mg 0.9942100 0.5000000 0.3428000 4.0 4.0
41 Mg 0.1610000 0.0000000 0.6190700 4.0 4.0
42 Mg 0.8390000 0.0000000 0.3809300 4.0 4.0
43 Mg 0.6610000 0.5000000 0.6190700 4.0 4.0
44 Mg 0.3390000 0.5000000 0.3809300 4.0 4.0
45 Mg 0.8946600 0.0000000 0.6111500 4.0 4.0
46 Mg 0.1053400 0.0000000 0.3888500 4.0 4.0
47 Mg 0.3946600 0.5000000 0.6111500 4.0 4.0
48 Mg 0.6053400 0.5000000 0.3888500 4.0 4.0
49 Mg 0.5498600 0.0000000 0.5730200 4.0 4.0
50 Mg 0.4501400 0.0000000 0.4269800 4.0 4.0
51 Mg 0.0498600 0.5000000 0.5730200 4.0 4.0
52 Mg 0.9501400 0.5000000 0.4269800 4.0 4.0
53 Mg 0.2835300 0.0000000 0.5651100 4.0 4.0
54 Mg 0.7164700 0.0000000 0.4348900 4.0 4.0
55 Mg 0.7835300 0.5000000 0.5651100 4.0 4.0
56 Mg 0.2164700 0.5000000 0.4348900 4.0 4.0
57 Mg 0.9387300 0.0000000 0.5269800 4.0 4.0
58 Mg 0.0612700 0.0000000 0.4730200 4.0 4.0
59 Mg 0.4387300 0.5000000 0.5269800 4.0 4.0
60 Mg 0.5612700 0.5000000 0.4730200 4.0 4.0
61 Mg 0.6724000 0.0000000 0.5190600 4.0 4.0
62 Mg 0.3276000 0.0000000 0.4809400 4.0 4.0
63 Mg 0.1724000 0.5000000 0.5190600 4.0 4.0
64 Mg 0.8276000 0.5000000 0.4809400 4.0 4.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
11.7563100 0.0000000 0.0000000
0.0000000 3.2000000 0.0000000
0.0000000 0.0000000 53.0800000
Atoms.UnitVectors>
scf.XcType GGA-PBE
scf.SpinPolarization off
scf.ElectronicTemperature 300.0
scf.energycutoff 300.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 5 19 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.05
scf.Min.Mixing.Weight 0.01
scf.Max.Mixing.Weight 0.30
scf.Mixing.History 30
scf.Mixing.EveryPulay 1
scf.Mixing.StartPulay 15
scf.criterion 1.0e-7
MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003
 | |
This thread is locked.Only browsing is available.
Re: Numerical errors of the total energy