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convergence problem (the last thread can not display correctly)
Date: 2019/07/26 10:41
Name: Bin Shao   <bshaonku@outlook.com>

Dear all,

I am calculating a metallic slab system. The calculation can not get convergence. I tried to increase the scf.ElectronicTemperature to 2000.0 and decrease the scf.Min.Mixing.Weight to 0.0001, for details please see the input file in the followings. I don't have too much experience on tuning those parameters controlling the convergence. Can someone help me? thanks in advance!

Best,
Bin


=======================================================================================
&#65279;#
# This was generated by OpenMX Viewer

System.CurrrentDirectory ./
System.Name abc
level.of.stdout 1
level.of.fileout 1


Species.Number 5
<Definition.of.Atomic.Species
H H6.0-s2p1 H_PBE13
Fe Fe6.0H-s3p2d1 Fe_PBE13H
Ge Ge7.0-s3p2d2 Ge_PBE13
Te Te7.0-s3p2d2f1 Te_PBE13
Au Au7.0-s3p2d2 Au_PBE13
Definition.of.Atomic.Species>

Atoms.Number 66
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 H 2.8507198 0.9875156 29.3546400 0.5 0.5
2 H 0.0000000 0.0000000 29.3564250 0.5 0.5
3 H 5.7014315 1.9750312 29.3546400 0.5 0.5
4 H 0.5701433 2.9625468 29.3558300 0.5 0.5
5 H 3.4208631 3.9500624 29.3546400 0.5 0.5
6 H 1.1402946 5.9250936 29.3558300 0.5 0.5
7 H -1.7104251 4.9375780 29.3558300 0.5 0.5
8 Au 2.8507198 0.9875156 20.7091500 8.5 8.5
9 Au -0.5701321 6.2542655 18.3545950 8.5 8.5
10 Au 0.0000000 0.0000000 20.7091500 8.5 8.5
11 Au 3.4208631 3.9500624 27.7728850 8.5 8.5
12 Au 5.7014315 1.9750312 20.7091500 8.5 8.5
13 Au 0.5701433 2.9625468 20.7091500 8.5 8.5
14 Au 3.4208631 3.9500624 20.7091500 8.5 8.5
15 Au -1.7104251 4.9375780 20.7091500 8.5 8.5
16 Au 1.1402946 5.9250936 20.7091500 8.5 8.5
17 Au 4.5611465 0.6583437 23.0637400 8.5 8.5
18 Au -0.5701417 1.6458593 23.0637400 8.5 8.5
19 Au 2.2805780 2.6333750 23.0637400 8.5 8.5
20 Au 4.5611481 5.2667499 18.3545950 8.5 8.5
21 Au 5.1312898 3.6208906 23.0637400 8.5 8.5
22 Au 2.8507214 5.5959218 23.0637400 8.5 8.5
23 Au -2.2805668 6.5834374 23.0637400 8.5 8.5
24 Au 6.2715733 0.3291719 25.4183300 8.5 8.5
25 Au 1.1402850 1.3166875 25.4183300 8.5 8.5
26 Au 3.9910048 2.3042031 25.4183300 8.5 8.5
27 Au -1.1402834 3.2917187 25.4183300 8.5 8.5
28 Au 1.7104363 4.2792343 25.4183300 8.5 8.5
29 Au 4.5611481 5.2667499 25.4183300 8.5 8.5
30 Au -0.5701321 6.2542655 25.4183300 8.5 8.5
31 Au 0.0000000 0.0000000 27.7728850 8.5 8.5
32 Au 2.8507198 0.9875156 27.7728850 8.5 8.5
33 Au 0.0000096 4.6084062 23.0637400 8.5 8.5
34 Au 1.7104363 4.2792343 18.3545950 8.5 8.5
35 Au -1.1402834 3.2917187 18.3545950 8.5 8.5
36 Au 3.9910048 2.3042031 18.3545950 8.5 8.5
37 Au 5.7014315 1.9750312 27.7728850 8.5 8.5
38 Au 1.1402946 5.9250936 27.7728850 8.5 8.5
39 Au 0.5701433 2.9625468 27.7728850 8.5 8.5
40 Au 6.2715733 0.3291719 18.3545950 8.5 8.5
41 Au -1.7104251 4.9375780 27.7728850 8.5 8.5
42 Au 1.1402850 1.3166875 18.3545950 8.5 8.5
43 Ge 1.9955060 5.7605112 13.2877500 2.0 2.0
44 Ge 0.0000048 2.3042031 13.2877500 2.0 2.0
45 Ge -1.9954940 5.7605112 13.2877500 2.0 2.0
46 Ge 3.9910048 2.3042031 13.2873300 2.0 2.0
47 Te 1.9955012 3.4563081 15.7698450 8.0 8.0
48 Te -1.9954988 3.4563081 15.7698450 8.0 8.0
49 Te 3.9910000 0.0000000 15.7698450 8.0 8.0
50 Te 0.0000000 0.0000000 15.8348750 8.0 8.0
51 Te 1.9955012 3.4563081 10.8609550 8.0 8.0
52 Te -1.9954988 3.4563081 10.8609550 8.0 8.0
53 Te 3.9910000 0.0000000 10.8609550 8.0 8.0
54 Te 0.0000000 0.0000000 10.8862950 8.0 8.0
55 Fe 1.9955004 1.1520981 12.1277800 10.0 6.0
56 Fe 5.9865084 1.1520981 12.1277800 10.0 6.0
57 Fe 0.0000016 4.6084062 12.0971550 10.0 6.0
58 Fe 3.9910096 4.6084062 12.1277800 10.0 6.0
59 Fe 0.0000000 0.0000000 13.3282450 10.0 6.0
60 Fe 3.9910000 0.0000000 13.2924050 10.0 6.0
61 Fe -1.9954988 3.4563081 13.2924050 10.0 6.0
62 Fe 1.9955012 3.4563081 13.2924050 10.0 6.0
63 Fe 1.9955004 1.1520981 14.5289550 10.0 6.0
64 Fe 5.9865084 1.1520981 14.5289550 10.0 6.0
65 Fe 0.0000016 4.6084062 14.4781700 10.0 6.0
66 Fe 3.9910096 4.6084062 14.5289550 10.0 6.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
7.9820000 0.0000000 0.0000000
-3.9909976 6.9126162 0.0000000
0.0000000 0.0000000 35.0000000
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization on
scf.ElectronicTemperature 2000.0
scf.energycutoff 300.0
scf.maxIter 400
scf.EigenvalueSolver band
scf.Kgrid 13 13 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.003
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.005
scf.Mixing.History 60
scf.Mixing.EveryPulay 1 # default = 1
scf.Kerker.factor 10.0
scf.Mixing.StartPulay 40
scf.criterion 1.0e-7

MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003

HS.fileout on # on|off, default=off
scf.restart off # on|off,default=off
========================================================================================
メンテ
Page: [1]

Re: convergence problem (the last thread can not display correctly) ( No.1 )
Date: 2019/08/07 05:02
Name: Naoya Yamaguchi

Hi,

I have got convergence using the following input:

System.CurrrentDirectory ./
System.Name abc
level.of.stdout 1
level.of.fileout 0


Species.Number 5
<Definition.of.Atomic.Species
H H6.0-s2p1 H_PBE13
Fe Fe6.0H-s3p2d1 Fe_PBE13H
Ge Ge7.0-s3p2d2 Ge_PBE13
Te Te7.0-s3p2d2 Te_PBE13
Au Au7.0-s3p2d2 Au_PBE13
Definition.of.Atomic.Species>

Atoms.Number 66
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 H 2.8507198 0.9875156 29.3546400 0.5 0.5
2 H 0.0000000 0.0000000 29.3564250 0.5 0.5
3 H 5.7014315 1.9750312 29.3546400 0.5 0.5
4 H 0.5701433 2.9625468 29.3558300 0.5 0.5
5 H 3.4208631 3.9500624 29.3546400 0.5 0.5
6 H 1.1402946 5.9250936 29.3558300 0.5 0.5
7 H -1.7104251 4.9375780 29.3558300 0.5 0.5
8 Au 2.8507198 0.9875156 20.7091500 8.5 8.5
9 Au -0.5701321 6.2542655 18.3545950 8.5 8.5
10 Au 0.0000000 0.0000000 20.7091500 8.5 8.5
11 Au 3.4208631 3.9500624 27.7728850 8.5 8.5
12 Au 5.7014315 1.9750312 20.7091500 8.5 8.5
13 Au 0.5701433 2.9625468 20.7091500 8.5 8.5
14 Au 3.4208631 3.9500624 20.7091500 8.5 8.5
15 Au -1.7104251 4.9375780 20.7091500 8.5 8.5
16 Au 1.1402946 5.9250936 20.7091500 8.5 8.5
17 Au 4.5611465 0.6583437 23.0637400 8.5 8.5
18 Au -0.5701417 1.6458593 23.0637400 8.5 8.5
19 Au 2.2805780 2.6333750 23.0637400 8.5 8.5
20 Au 4.5611481 5.2667499 18.3545950 8.5 8.5
21 Au 5.1312898 3.6208906 23.0637400 8.5 8.5
22 Au 2.8507214 5.5959218 23.0637400 8.5 8.5
23 Au -2.2805668 6.5834374 23.0637400 8.5 8.5
24 Au 6.2715733 0.3291719 25.4183300 8.5 8.5
25 Au 1.1402850 1.3166875 25.4183300 8.5 8.5
26 Au 3.9910048 2.3042031 25.4183300 8.5 8.5
27 Au -1.1402834 3.2917187 25.4183300 8.5 8.5
28 Au 1.7104363 4.2792343 25.4183300 8.5 8.5
29 Au 4.5611481 5.2667499 25.4183300 8.5 8.5
30 Au -0.5701321 6.2542655 25.4183300 8.5 8.5
31 Au 0.0000000 0.0000000 27.7728850 8.5 8.5
32 Au 2.8507198 0.9875156 27.7728850 8.5 8.5
33 Au 0.0000096 4.6084062 23.0637400 8.5 8.5
34 Au 1.7104363 4.2792343 18.3545950 8.5 8.5
35 Au -1.1402834 3.2917187 18.3545950 8.5 8.5
36 Au 3.9910048 2.3042031 18.3545950 8.5 8.5
37 Au 5.7014315 1.9750312 27.7728850 8.5 8.5
38 Au 1.1402946 5.9250936 27.7728850 8.5 8.5
39 Au 0.5701433 2.9625468 27.7728850 8.5 8.5
40 Au 6.2715733 0.3291719 18.3545950 8.5 8.5
41 Au -1.7104251 4.9375780 27.7728850 8.5 8.5
42 Au 1.1402850 1.3166875 18.3545950 8.5 8.5
43 Ge 1.9955060 5.7605112 13.2877500 2.0 2.0
44 Ge 0.0000048 2.3042031 13.2877500 2.0 2.0
45 Ge -1.9954940 5.7605112 13.2877500 2.0 2.0
46 Ge 3.9910048 2.3042031 13.2873300 2.0 2.0
47 Te 1.9955012 3.4563081 15.7698450 8.0 8.0
48 Te -1.9954988 3.4563081 15.7698450 8.0 8.0
49 Te 3.9910000 0.0000000 15.7698450 8.0 8.0
50 Te 0.0000000 0.0000000 15.8348750 8.0 8.0
51 Te 1.9955012 3.4563081 10.8609550 8.0 8.0
52 Te -1.9954988 3.4563081 10.8609550 8.0 8.0
53 Te 3.9910000 0.0000000 10.8609550 8.0 8.0
54 Te 0.0000000 0.0000000 10.8862950 8.0 8.0
55 Fe 1.9955004 1.1520981 12.1277800 10.0 6.0
56 Fe 5.9865084 1.1520981 12.1277800 10.0 6.0
57 Fe 0.0000016 4.6084062 12.0971550 10.0 6.0
58 Fe 3.9910096 4.6084062 12.1277800 10.0 6.0
59 Fe 0.0000000 0.0000000 13.3282450 10.0 6.0
60 Fe 3.9910000 0.0000000 13.2924050 10.0 6.0
61 Fe -1.9954988 3.4563081 13.2924050 10.0 6.0
62 Fe 1.9955012 3.4563081 13.2924050 10.0 6.0
63 Fe 1.9955004 1.1520981 14.5289550 10.0 6.0
64 Fe 5.9865084 1.1520981 14.5289550 10.0 6.0
65 Fe 0.0000016 4.6084062 14.4781700 10.0 6.0
66 Fe 3.9910096 4.6084062 14.5289550 10.0 6.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
7.9820000 0.0000000 0.0000000
-3.9909976 6.9126162 0.0000000
0.0000000 0.0000000 35.0000000
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization on
scf.ElectronicTemperature 300.0
scf.energycutoff 300.0
scf.maxIter 400
scf.EigenvalueSolver band
scf.Kgrid 12 12 1
scf.Mixing.Type rmm-diish
scf.Init.Mixing.Weight 0.01
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.1
scf.Mixing.History 40
scf.Mixing.EveryPulay 1 # default = 1
#scf.Kerker.factor 10.0
scf.Mixing.StartPulay 20
scf.criterion 1.0e-7

MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003

HS.fileout on # on|off, default=off
scf.restart off # on|off,default=off

I changed values for keywords of mixing and commented out "scf.Kerker.factor 10.0". Fe atoms are magnetic so that I also changed values for "scf.ElectronicTemperature". In addition, to test it easily, I reduced accuracy in terms of the numbers of k-grids and PAOs by changing values for keywords related to them.
I also show a history of SCF calculations as below:

***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************

SCF= 1 NormRD= 1.000000000000 Uele= -968.199716303273
SCF= 2 NormRD= 44.032032692954 Uele= -968.504008494276
SCF= 3 NormRD= 41.463503900916 Uele= -971.147244455568
SCF= 4 NormRD= 22.744959389734 Uele= -974.316821301430
SCF= 5 NormRD= 13.743148740001 Uele= -977.684540915039
SCF= 6 NormRD= 8.427630178827 Uele= -981.543180931197
SCF= 7 NormRD= 13.381892058809 Uele= -982.287024378046
SCF= 8 NormRD= 5.482563008086 Uele= -983.240455225955
SCF= 9 NormRD= 5.138786401300 Uele= -990.537403485577
SCF= 10 NormRD= 5.324506400575 Uele= -992.432055554135
SCF= 11 NormRD= 17.108641851655 Uele= -992.500486222537
SCF= 12 NormRD= 10.538951101549 Uele= -992.641654339958
SCF= 13 NormRD= 3.985370369228 Uele= -992.841090899056
SCF= 14 NormRD= 1.866363912461 Uele= -993.108788454916
SCF= 15 NormRD= 1.677254016329 Uele= -994.468500217104
SCF= 16 NormRD= 1.343144143478 Uele= -996.646133042980
SCF= 17 NormRD= 1.242127495133 Uele= -997.965725451057
SCF= 18 NormRD= 6.530568495427 Uele= -997.964743762906
SCF= 19 NormRD= 4.077917358444 Uele= -997.975695643800
SCF= 20 NormRD= 1.583610732684 Uele= -997.297954984902
SCF= 21 NormRD= 29.183893284926 Uele= -996.582362203077
SCF= 22 NormRD= 29.739360937142 Uele= -996.081037547600
SCF= 23 NormRD= 15.939174760232 Uele= -995.399358850112
SCF= 24 NormRD= 21.137203417084 Uele= -995.366792455063
SCF= 25 NormRD= 20.246295053787 Uele= -995.479840029781
SCF= 26 NormRD= 15.700345137514 Uele= -995.255493594958
SCF= 27 NormRD= 18.353256492456 Uele= -995.091158329813
SCF= 28 NormRD= 23.312892552154 Uele= -995.235789913262
SCF= 29 NormRD= 23.742580203499 Uele= -995.299878586832
SCF= 30 NormRD= 23.001883024590 Uele= -995.351566114511
SCF= 31 NormRD= 22.673276206966 Uele= -995.416393007112
SCF= 32 NormRD= 22.508636339528 Uele= -995.486388303945
SCF= 33 NormRD= 22.320881710576 Uele= -995.497203572874
SCF= 34 NormRD= 22.045363726680 Uele= -995.507426811054
SCF= 35 NormRD= 21.973278262155 Uele= -995.538765150027
SCF= 36 NormRD= 21.616597332543 Uele= -995.598358857176
SCF= 37 NormRD= 20.894972032460 Uele= -995.667709286456
SCF= 38 NormRD= 19.969888078082 Uele= -995.721316372493
SCF= 39 NormRD= 19.161502107584 Uele= -995.769348976710
SCF= 40 NormRD= 18.445011722123 Uele= -995.829870409988
SCF= 41 NormRD= 17.470589614242 Uele= -995.928609243393
SCF= 42 NormRD= 15.892447024396 Uele= -997.262755033230
SCF= 43 NormRD= 7.250307232230 Uele= -996.681275717549
SCF= 44 NormRD= 7.717707097819 Uele= -996.115746858889
SCF= 45 NormRD= 17.103688566864 Uele= -996.045750629046
SCF= 46 NormRD= 13.683019524166 Uele= -996.052089714061
SCF= 47 NormRD= 11.979045561519 Uele= -996.264132529267
SCF= 48 NormRD= 6.188670420941 Uele= -996.109850644167
SCF= 49 NormRD= 8.238086232260 Uele= -996.103955227608
SCF= 50 NormRD= 8.318228190995 Uele= -996.132337513998
SCF= 51 NormRD= 7.775227700944 Uele= -996.197121387989
SCF= 52 NormRD= 10.469914026052 Uele= -996.806206701198
SCF= 53 NormRD= 2.774658971232 Uele= -996.405268381227
SCF= 54 NormRD= 0.518289588095 Uele= -996.212290116718
SCF= 55 NormRD= 0.214838329860 Uele= -996.216516183471
SCF= 56 NormRD= 0.087451332731 Uele= -996.198644330926
SCF= 57 NormRD= 0.084423624794 Uele= -996.204937293200
SCF= 58 NormRD= 0.054993104758 Uele= -996.196106921963
SCF= 59 NormRD= 0.053513953577 Uele= -996.191673480303
SCF= 60 NormRD= 0.080093939386 Uele= -996.191980323935
SCF= 61 NormRD= 0.074774852847 Uele= -996.192255108984
SCF= 62 NormRD= 0.074095080307 Uele= -996.192623212233
SCF= 63 NormRD= 0.072176960131 Uele= -996.193011559898
SCF= 64 NormRD= 0.068560404233 Uele= -996.193401483216
SCF= 65 NormRD= 0.065173746622 Uele= -996.194218075174
SCF= 66 NormRD= 0.057774050563 Uele= -996.194194465392
SCF= 67 NormRD= 0.057855852967 Uele= -996.194847648730
SCF= 68 NormRD= 0.052522351929 Uele= -996.195880553547
SCF= 69 NormRD= 0.045166974872 Uele= -996.197256237519
SCF= 70 NormRD= 0.034927686264 Uele= -996.197417242290
SCF= 71 NormRD= 0.033863582482 Uele= -996.198892902937
SCF= 72 NormRD= 0.022371291698 Uele= -996.200571585672
SCF= 73 NormRD= 0.009394488504 Uele= -996.200870524561
SCF= 74 NormRD= 0.006857538098 Uele= -996.201351880169
SCF= 75 NormRD= 0.002802030193 Uele= -996.201213736086
SCF= 76 NormRD= 0.004116024200 Uele= -996.201340913529
SCF= 77 NormRD= 0.002970899172 Uele= -996.201513690752
SCF= 78 NormRD= 0.001628659326 Uele= -996.201585449870
SCF= 79 NormRD= 0.001080122613 Uele= -996.201757439177
SCF= 80 NormRD= 0.000326684482 Uele= -996.201725491073
SCF= 81 NormRD= 0.000072898654 Uele= -996.201718157730
SCF= 82 NormRD= 0.000053598009 Uele= -996.201720800915
SCF= 83 NormRD= 0.000025383812 Uele= -996.201718437113
SCF= 84 NormRD= 0.000038339689 Uele= -996.201719355890
SCF= 85 NormRD= 0.000004652463 Uele= -996.201719675650
SCF= 86 NormRD= 0.000007345963 Uele= -996.201719481496
SCF= 87 NormRD= 0.000003734266 Uele= -996.201719200453
SCF= 88 NormRD= 0.000002265787 Uele= -996.201718992115
SCF= 89 NormRD= 0.000001539691 Uele= -996.201718867957
SCF= 90 NormRD= 0.000000774715 Uele= -996.201718838321

Regards,
Naoya Yamaguchi
メンテ
Re: convergence problem (the last thread can not display correctly) ( No.2 )
Date: 2019/08/07 13:53
Name: Bin Shao  <bshaonku@outlook.com>

Hi Naoya,

I really appreciated your reply and the tests you did for me.

Could you explain a little bit why we need to decrease the values for "scf.ElectronicTemperature" if the system is magnetic? The rule in my mind is that metallic systems need large "scf.ElectronicTemperature" values.

Best,
Bin
メンテ
Re: convergence problem (the last thread can not display correctly) ( No.3 )
Date: 2019/08/07 14:22
Name: Naoya Yamaguchi

Dear Bin,

As you said,
A page of the manual http://www.openmx-square.org/openmx_man3.8/node42.html says:
"Use a rather larger value for 'scf.ElectronicTemperature' in case of metallic systems. When 'scf.ElectronicTemperature' is small, numerical instabilities appear often."
In my experiences for magnetic systems (e.g. including iron), too high an electronic temperature sometimes leads to nonmagnetic solution due to a broad Fermi distribution function. Therefore, I set a value I think to be appropriate.
However, basically, too low an electronic temperature can make counting the number of electrons too sensitive to get convergence.
If you need convergence anyway, using a high electronic temperature is an effective way.

Regards,
Naoya Yamaguchi
メンテ

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