Band and magnetism of YIG with 80 atoms completely wrong

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Band and magnetism of YIG with 80 atoms completely wrong

Date: 2024/08/19 14:06
Name: LZQ <220232383@seu.cn.com>: Dear Developers,

when I try to calculate band of my system, some terrible outcome occurs.

The magnetic moment of the iron that I want to get in the end should be about 4 (this comparison is from VASP), but openmx calculates the magnetic moment of iron to be around 0. At the same time, my energy belt is also wrong.

But I'm a beginner and I'd like to ask you to help me see if there's a problem with the file I've entered.The file is as follows.

Species.Number 3
<Definition.of.Atomic.Species
Y Y10.0-s3p2d1 Y_PBE19
Fe Fe6.0H-s3p2d2 Fe_PBE19H
O O6.0-s2p2d1 O_PBE19
Definition.of.Atomic.Species>

Atoms.Number 80
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Y 0.893160785785 3.157800558159 1.093894187455 5.5 5.5
2 Y 2.679482357356 1.894679948987 7.657259312185 5.5 5.5
3 Y 6.252126182694 -0.631560304586 3.281682562365 5.5 5.5
4 Y -2.679483039553 5.684040811733 5.469470937275 5.5 5.5
5 Y -0.893161041609 0.631559942797 3.281682562365 5.5 5.5
6 Y 4.465804184751 4.420920564350 5.469470937275 5.5 5.5
7 Y 0.893160700511 6.947161300309 1.093894187455 5.5 5.5
8 Y 2.679482442631 -1.894680793163 7.657259312185 5.5 5.5
9 Y 2.679482613180 -0.000000120597 2.187788374910 5.5 5.5
10 Y 0.893160529961 5.052480627743 6.563365124730 5.5 5.5
11 Y -2.679482954278 -0.000000361790 6.563365124730 5.5 5.5
12 Y 6.252126097420 5.052480868936 2.187788374910 5.5 5.5
13 Fe 0.000000000000 0.000000000000 0.000000000000 10 6
14 Fe 3.572643484240 -2.526240735959 4.375576749820 10 6
15 Fe -3.572643825338 2.526240253573 4.375576749820 10 6
16 Fe 3.572643484240 5.052480989532 -0.000000000000 10 6
17 Fe 5.358965396909 0.000000000000 -0.000000000000 10 6
18 Fe 1.786321571571 2.526240253573 4.375576749820 10 6
19 Fe -1.786321912669 -2.526240735959 4.375576749820 10 6
20 Fe -1.786321912669 5.052480989532 -0.000000000000 10 6
21 Fe -0.893161126884 4.420920684946 3.281682562365 6 10
22 Fe 4.465804270025 0.631559822200 5.469470937275 6 10
23 Fe 4.465804270025 8.210281547692 1.093894187455 6 10
24 Fe -0.893161126884 -3.157801040546 7.657259312185 6 10
25 Fe 0.893160700511 -0.631560425183 5.469470937275 6 10
26 Fe 2.679482442631 5.684040932329 3.281682562365 6 10
27 Fe -4.465804866948 3.157800196370 7.657259312185 6 10
28 Fe 8.038448010089 1.894680310776 1.093894187455 6 10
29 Fe 4.465804355300 2.526240374170 2.187788374910 6 10
30 Fe -0.893161212158 2.526240132977 6.563365124730 6 10
31 Fe 6.252126097420 -2.526240856556 6.563365124730 6 10
32 Fe -2.679482954278 7.578721363702 2.187788374910 6 10
33 O 1.670568279837 1.080220416134 0.260784225520 3 3
34 O 1.902074645373 3.972260025330 8.490369142853 3 3
35 O 4.034228996566 -0.591140270179 4.114792393033 3 3
36 O -0.461585799835 5.643620625751 4.636361106607 3 3
37 O 6.292139507119 0.868015744847 5.115924607175 3 3
38 O -2.719496363978 4.184464762299 3.635228892465 3 3
39 O -1.279006514705 -1.357097072831 8.010805642285 3 3
40 O 4.851650032974 6.409577655765 0.740347726088 3 3
41 O -0.853147540880 1.470272025406 1.065890417496 3 3
42 O 4.425790680449 3.582208249326 7.685262959628 3 3
43 O 2.293636922209 5.089869223246 1.545453918064 3 3
44 O 1.279006274522 -0.037388640312 7.205699450309 3 3
45 O 1.670568232616 7.264456928734 3.309686209808 3 3
46 O 1.902074910525 -2.211976421588 5.441467289832 3 3
47 O 7.606872440513 1.332844455347 2.830122700489 3 3
48 O -4.034229565320 3.719636354948 5.921030799152 3 3
49 O 0.461585438407 -0.741704515980 1.806238143584 3 3
50 O 3.111057715452 5.794185023126 6.944915093522 3 3
51 O -1.902075471582 1.760284070971 5.180682941796 3 3
52 O 5.474718453955 3.292196436176 3.570470557844 3 3
53 O -1.279006883239 1.319707950133 7.946047307664 3 3
54 O 4.851650026380 3.732772557013 0.805106191976 3 3
55 O -0.853147848352 7.766673357594 2.569338606236 3 3
56 O 4.425790937904 -2.714193153597 6.181815155939 3 3
57 O 0.115753110635 9.024741534180 0.260784225520 3 3
58 O 3.456890086096 -3.972260951247 8.490369142853 3 3
59 O 1.324736036702 0.591139968118 4.114792393033 3 3
60 O 2.247906999260 4.461340842177 4.636361106607 3 3
61 O -0.933174566185 -0.868016601897 5.115924607175 3 3
62 O 4.505817655736 5.920496805894 3.635228892465 3 3
63 O -4.079959345919 1.357096189679 8.010805642285 3 3
64 O 7.652602392599 3.695384393255 0.740347726088 3 3
65 O 2.639469082949 8.634689684575 1.065890417496 3 3
66 O 0.933174163799 -3.582209258268 7.685262959628 3 3
67 O -0.507315685473 5.015092737015 1.545453918064 3 3
68 O 4.079958560667 0.037387845919 7.205699450309 3 3
69 O 0.115753395340 2.840504675349 3.309686209808 3 3
70 O 3.456890069339 2.211975831797 5.441467289832 3 3
71 O 8.470023476002 -1.332844615780 2.830122700489 3 3
72 O -4.897380279271 6.385324971352 5.921030799152 3 3
73 O 4.897379978465 0.741704316851 1.806238143584 3 3
74 O -1.324736674555 4.310776190296 6.944915093522 3 3
75 O 7.261040357451 -1.760284793690 5.180682941796 3 3
76 O -3.688397325062 6.812765159367 3.570470557844 3 3
77 O -4.079959283156 -1.319708826146 7.946047307664 3 3
78 O 7.652602265529 6.372189333292 0.805106191976 3 3
79 O 2.639469001699 2.338288045170 2.569338606236 3 3
80 O 0.933174034263 2.714192310402 6.181815155939 3 3
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
10.717930793818132 9.0745518127e-17 -2.1923727607153453e-16
-3.57264382533838 10.10496197906485 -2.6304732085865835e-15
-3.5726438253383948 -5.052481471918601 8.751153499640225
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization on
#scf.SpinOrbit.Coupling off
scf.ElectronicTemperature 300.0
scf.energycutoff 300.0
scf.maxIter 300
scf.EigenvalueSolver Band
scf.Ngrid 7 7 7
scf.Kgrid 4 4 4
scf.Mixing.Type rmm-diis
scf.Init.Mixing.Weight 0.200
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.800
scf.Mixing.History 30
scf.Mixing.StartPulay 4
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-7
scf.lapack.dste dstevx

Band.dispersion on
Band.Nkpath 2
<Band.kpath
20 0.25 0.25 0.25 0.0 0.0 0.0 P Γ
20 0.00 0.00 0.00 0.5 0.5 -0.5 Γ H
Band.kpath>

I'll appreciate it if you can give me some insights.
Best,
ZQ Li

Page: [1]

Re: Band and magnetism of YIG with 80 atoms completely wrong ( No.1 )

Date: 2024/08/19 21:40
Name: Naoya Yamaguchi

Hi,

I think you may have failed to find solution of the correct electronic structure.

If you are beginner, you should use `scf.energycutoff`, instead of `scf.Ngrid`, and you should remove the following line.

```
scf.Ngrid 7 7 7
```

At least the real space grid given by `7 7 7` above is too rough to calculate properly.

In addition, a parameter of 4 for `scf.Mixing.StartPulay` is too small.

You can find the following tip from https://www.openmx-square.org/openmx_man3.9/node40.html :

>Use a rather larger value for 'scf.Mixing.StartPulay'. Before starting the Pulay-type mixing, achieve a convergence at some level. An appropriate value may be 10 to 30 for 'scf.Mixing.StartPulay'.

Regards,
Naoya Yamaguchi

Re: Band and magnetism of YIG with 80 atoms completely wrong ( No.2 )

Date: 2024/08/20 09:31
Name: LZQ <220232383@seu.edu.cn>

Dear Naoya Yamaguchi，

I follow your recommendation and it works, thank you very much.

Best,
ZQ Li

Page: [1]