 Re: convergence for ESM calculation with on2+EF ( No.1 ) |
- Date: 2018/06/24 18:18
- Name: Naoya Yamaguchi
- Hi,
I modified the values for the keywords "scf.Kgrid" and "scf.Mixing.Type" in your input file, and a calculation using the modified input file was normally finished.
I think that such a problem can be solved by giving appropriate settings for mixing.
The following is the modified input file:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Si_slab_ESM
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Si Si8.0-s2p2d1 Si_PBE13
H H6.0-s3p2 H_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 24
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Si 10.62942583280683 -0.00006698732792 -0.00004231628192 2 2
2 Si 11.98211207045971 1.35753929964817 1.35771001766369 2 2
3 Si 13.36199221366533 2.71519454321558 0.00006472018133 2 2
4 Si 14.74095114242805 4.07277277196751 1.35763038983067 2 2
5 Si 13.36199215326182 -0.00010545748649 2.71536468394568 2 2
6 Si 14.74095115343615 1.35747277969638 4.07293042597252 2 2
7 Si 10.62942576126528 2.71523303098082 2.71525765074466 2 2
8 Si 11.98211211645996 4.07283928918674 4.07301001215652 2 2
9 Si 16.12019513730953 -0.00016652304525 -0.00005393779972 2 2
10 Si 17.49918688796810 1.35745537204913 1.35747503148302 2 2
11 Si 18.87921830814686 2.71528938681398 -0.00004301320734 2 2
12 Si 20.23163325327968 4.07287265507662 1.35756974799731 2 2
13 Si 18.87921822085750 -0.00001066541682 2.71525694208091 2 2
14 Si 20.23163329257065 1.35757266274554 4.07286969462016 2 2
15 Si 16.12019520204160 2.71513350301230 2.71524612339702 2 2
16 Si 17.49918691378195 4.07275535691558 4.07277494976115 2 2
17 H 9.69559401645621 0.81018465900550 4.62034816578912 0.5 0.5
18 H 9.69546307565085 -0.81025789904650 0.81021755600809 0.5 0.5
19 H 9.69559400435998 3.52548468241077 1.90504822048400 0.5 0.5
20 H 9.69546312315045 1.90504214351148 3.52551759987603 0.5 0.5
21 H 21.16565711112425 3.26273419952336 2.16779915616794 0.5 0.5
22 H 21.16560762795875 4.88318373631111 0.54739746521598 0.5 0.5
23 H 21.16565711374793 0.54743421783354 4.88309921576915 0.5 0.5
24 H 21.16560763567675 2.16788377511335 3.26269749792512 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
58.319211678731868 0.000000000000000 0.000000000000000
0.000000000000000 10.262345953576702 0.000000000000000
0.000000000000000 0.000000000000000 10.262345953576702
Atoms.UnitVectors>
#
# SCF or Electronic System
#
# scf.Electric.Field 0 0 0.1 # GV/m = V/nm
ESM.switch on2
scf.system.charge 0.0050
# ESM.potential.diff 0.01 # eV
ESM.buffer.range 5
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 250.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 1 8 8 # means n1 x n2 x n3
scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.0001 # default=0.001
scf.Max.Mixing.Weight 0.3 # default=0.40
scf.Mixing.History 35 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.Mixing.EveryPulay 1
#
# MD or Geometry Optimization
#
MD.Type nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (a.u.)
Band.dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 1
<Band.kpath
20 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -4.0 4.0 # default = -20 20
Dos.Kgrid 1 4 4 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
And, The SCF history was as follows:
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -22.812595475280
SCF= 2 NormRD= 9.400324240602 Uele= -22.839298479818
SCF= 3 NormRD= 9.336142087665 Uele= -24.797826660967
SCF= 4 NormRD= 4.784957215537 Uele= -26.182476132209
SCF= 5 NormRD= 2.491498037880 Uele= -26.962365811638
SCF= 6 NormRD= 178.591843460386 Uele= -26.963165215736
SCF= 7 NormRD= 192.908761253375 Uele= -26.964077219786
SCF= 8 NormRD= 208.526577078267 Uele= -26.965121960383
SCF= 9 NormRD= 225.599843975124 Uele= -26.966323681675
SCF= 10 NormRD= 244.313032914869 Uele= -26.967711768543
SCF= 11 NormRD= 264.889225349449 Uele= -26.969322122611
SCF= 12 NormRD= 287.602316488420 Uele= -26.971199031971
SCF= 13 NormRD= 312.794538055823 Uele= -26.973397771191
SCF= 14 NormRD= 340.902290830043 Uele= -26.975988315505
SCF= 15 NormRD= 372.495421524407 Uele= -26.979060816948
SCF= 16 NormRD= 408.339160701245 Uele= -26.982733987381
SCF= 17 NormRD= 449.496159367595 Uele= -26.987168527178
SCF= 18 NormRD= 497.503770952768 Uele= -26.992589874562
SCF= 19 NormRD= 554.703159425817 Uele= -26.999329575950
SCF= 20 NormRD= 593.610867024432 Uele= -30.201950377357
SCF= 21 NormRD= 10.536125860958 Uele= -30.263563658306
SCF= 22 NormRD= 8.911483563113 Uele= -30.214554962296
SCF= 23 NormRD= 8.087305416357 Uele= -30.028736673868
SCF= 24 NormRD= 52.412190114324 Uele= -29.781363904993
SCF= 25 NormRD= 131.476761877517 Uele= -29.250298903835
SCF= 26 NormRD= 5.338280529385 Uele= -29.431972470002
SCF= 27 NormRD= 71.400863988909 Uele= -29.435576780764
SCF= 28 NormRD= 133.604761261057 Uele= -29.388971968554
SCF= 29 NormRD= 105.293032122111 Uele= -29.284016323491
SCF= 30 NormRD= 139.029141313660 Uele= -29.176204418881
SCF= 31 NormRD= 137.579082043907 Uele= -29.401964361478
SCF= 32 NormRD= 103.804466835195 Uele= -28.679327720013
SCF= 33 NormRD= 178.941556964062 Uele= -28.611045012629
SCF= 34 NormRD= 184.014373786923 Uele= -28.584033034058
SCF= 35 NormRD= 176.146887727560 Uele= -28.656881459679
SCF= 36 NormRD= 157.976845412658 Uele= -28.676958539474
SCF= 37 NormRD= 154.866031190773 Uele= -28.650512441210
SCF= 38 NormRD= 428.145797203357 Uele= -28.375403691722
SCF= 39 NormRD= 354.329024243659 Uele= -31.643178173706
SCF= 40 NormRD= 3986.942726098689 Uele= -28.251567572304
SCF= 41 NormRD= 230.034938843538 Uele= -28.174944326589
SCF= 42 NormRD= 291.925849382441 Uele= -27.591449967279
SCF= 43 NormRD= 145.217815709671 Uele= -31.472757204444
SCF= 44 NormRD= 4294.188780490596 Uele= -28.283000882817
SCF= 45 NormRD= 231.726855713013 Uele= -27.764956048551
SCF= 46 NormRD= 139.287736159681 Uele= -28.772007135782
SCF= 47 NormRD= 356.920812104315 Uele= -26.423904145956
SCF= 48 NormRD= 104.335799699812 Uele= -26.500542641615
SCF= 49 NormRD= 89.575747465409 Uele= -26.459585312204
SCF= 50 NormRD= 101.589971291163 Uele= -26.706174851269
SCF= 51 NormRD= 40.466733022750 Uele= -26.446261896131
SCF= 52 NormRD= 82.315056472743 Uele= -26.458909451611
SCF= 53 NormRD= 84.493996145359 Uele= -26.416520946420
SCF= 54 NormRD= 117.011517068989 Uele= -26.457586456992
SCF= 55 NormRD= 118.816862859460 Uele= -26.535815026019
SCF= 56 NormRD= 122.928662336607 Uele= -27.055023642992
SCF= 57 NormRD= 145.524179223283 Uele= -27.009048273016
SCF= 58 NormRD= 149.196385592685 Uele= -27.165907745193
SCF= 59 NormRD= 151.540296925439 Uele= -27.230247700435
SCF= 60 NormRD= 152.764986227301 Uele= -27.344004293224
SCF= 61 NormRD= 160.818312465936 Uele= -27.176968810334
SCF= 62 NormRD= 152.939604047551 Uele= -27.207528879378
SCF= 63 NormRD= 148.774140817360 Uele= -27.139545955968
SCF= 64 NormRD= 152.943125099296 Uele= -27.133805836615
SCF= 65 NormRD= 150.962538730876 Uele= -27.142988702018
SCF= 66 NormRD= 149.548571392107 Uele= -27.151408495394
SCF= 67 NormRD= 150.369390259547 Uele= -27.223513682384
SCF= 68 NormRD= 160.642114192362 Uele= -27.530972733722
SCF= 69 NormRD= 197.973045285156 Uele= -27.167137331672
SCF= 70 NormRD= 154.924069841889 Uele= -26.997248667632
SCF= 71 NormRD= 140.878520810969 Uele= -27.358236620078
SCF= 72 NormRD= 180.467797536867 Uele= -26.955821558643
SCF= 73 NormRD= 117.273074605058 Uele= -26.550163063251
SCF= 74 NormRD= 48.494597825499 Uele= -26.147679497206
SCF= 75 NormRD= 12.476526495131 Uele= -26.674741857348
SCF= 76 NormRD= 73.310484346362 Uele= -26.480842450674
SCF= 77 NormRD= 55.930138373578 Uele= -26.783181580756
SCF= 78 NormRD= 96.652441707713 Uele= -26.221558430504
SCF= 79 NormRD= 12.248406882526 Uele= -26.046835183930
SCF= 80 NormRD= 1.044297639893 Uele= -26.080732835927
SCF= 81 NormRD= 1.227015184340 Uele= -26.717537100929
SCF= 82 NormRD= 5.545934265935 Uele= -26.270674858029
SCF= 83 NormRD= 0.712076465977 Uele= -26.253740574204
SCF= 84 NormRD= 1.032053258885 Uele= -26.292902616790
SCF= 85 NormRD= 0.209919016294 Uele= -26.313021007313
SCF= 86 NormRD= 0.131964109054 Uele= -26.298364461538
SCF= 87 NormRD= 0.119544765139 Uele= -26.302270144110
SCF= 88 NormRD= 0.027289967743 Uele= -26.300338444373
SCF= 89 NormRD= 0.016720043663 Uele= -26.300493796074
SCF= 90 NormRD= 0.004873220986 Uele= -26.300472251723
SCF= 91 NormRD= 0.005241293968 Uele= -26.300568455351
SCF= 92 NormRD= 0.001837293655 Uele= -26.300587899052
SCF= 93 NormRD= 0.000638438270 Uele= -26.300584032793
SCF= 94 NormRD= 0.000382342501 Uele= -26.300582481174
SCF= 95 NormRD= 0.000143115378 Uele= -26.300576663874
SCF= 96 NormRD= 0.000005252550 Uele= -26.300575639711
SCF= 97 NormRD= 0.000005261890 Uele= -26.300575292787
SCF= 98 NormRD= 0.000007603955 Uele= -26.300575555118
SCF= 99 NormRD= 0.000010438945 Uele= -26.300575658312
SCF= 100 NormRD= 0.000014933767 Uele= -26.300575709931
Regards,
Naoya Yamaguchi
 |
| Re: convergence for ESM calculation with on2+EF ( No.2 ) |
- Date: 2018/06/26 02:31
- Name: jiang
- Hi Yamaguchi san,
Thank you very much! This looks good.
I have another question. I get converged total energy in another simulation, however when I plot the potential in the vhart file, the potential has some oscillation near the ESM region. Is it normal or could this also be removed by adjust settings/mixing?
Best
Jiang
System.CurrrentDirectory ./ # default=./
System.Name Si_slab_x_short_ESM
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Si Si8.0-s2p2d1 Si_PBE13
H H6.0-s3p2 H_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 24
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Si 20.62963884654220 -0.00004561488332 0.00000288885452 2 2
2 Si 21.98207025675465 1.35746614532842 1.35769324938016 2 2
3 Si 23.36201167988953 2.71514372096214 -0.00002337203102 2 2
4 Si 24.74095220674036 4.07266741262088 1.35770659298192 2 2
5 Si 23.36201163042452 -0.00015628014528 2.71527656903587 2 2
6 Si 24.74095223740795 1.35736742608753 4.07300665054384 2 2
7 Si 20.62963873537528 2.71525435427377 2.71530287141386 2 2
8 Si 21.98207026368361 4.07276615300087 4.07299326220170 2 2
9 Si 26.12017713106809 -0.00037211795013 -0.00001757082274 2 2
10 Si 27.49909433590114 1.35726163062350 1.35763901883242 2 2
11 Si 28.87902562311091 2.71501235355147 0.00006542635922 2 2
12 Si 30.23160141446058 4.07264648476068 1.35766779326300 2 2
13 Si 28.87902565177112 -0.00028764193860 2.71536538354893 2 2
14 Si 30.23160146976218 1.35734648633460 4.07296775339320 2 2
15 Si 26.12017717507603 2.71492786152923 2.71528240829293 2 2
16 Si 27.49909426700896 4.07256161209109 4.07293902118540 2 2
17 H 19.69566999329824 0.81015060074072 4.62035467912994 0.5 0.5
18 H 19.69551803132264 -0.81030614749327 0.81021656941834 0.5 0.5
19 H 19.69567000746066 3.52545056352429 1.90505466968656 0.5 0.5
20 H 19.69551807090700 1.90499380502948 3.52551649126187 0.5 0.5
21 H 31.16566132044580 3.26256517702888 2.16786081001987 0.5 0.5
22 H 31.16541870259162 4.88301377719738 0.54741675217387 0.5 0.5
23 H 31.16566128680806 0.54726517852439 4.88316083582577 0.5 0.5
24 H 31.16541873552278 2.16771376079755 3.26271675564524 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
96.113731450310325 0.000000000000000 0.000000000000000
0.000000000000000 10.262345953576702 0.000000000000000
0.000000000000000 0.000000000000000 10.262345953576702
Atoms.UnitVectors>
ESM.switch on4
ESM.potential.diff 0.0 # eV
ESM.buffer.range 5
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 250.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
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.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.1 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.Mixing.EveryPulay 1
#
# MD or Geometry Optimization
#
MD.Type nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (a.u.)
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -22.812788643577
SCF= 2 NormRD= 3.925633782207 Uele= -23.045347524244
SCF= 3 NormRD= 3.921614155487 Uele= -23.046941748894
SCF= 4 NormRD= 3.519743187147 Uele= -23.205309715558
SCF= 5 NormRD= 3.159523663605 Uele= -23.345569320291
SCF= 6 NormRD= 2.836974897070 Uele= -23.470208943533
SCF= 7 NormRD= 2.548393901310 Uele= -23.581257540785
SCF= 8 NormRD= 2.290357425212 Uele= -23.680404309653
SCF= 9 NormRD= 2.059722255276 Uele= -23.769080126814
SCF= 10 NormRD= 1.853617083316 Uele= -23.848514614966
SCF= 11 NormRD= 0.249587873636 Uele= -24.529086888517
SCF= 12 NormRD= 0.045066810235 Uele= -25.042201816339
SCF= 13 NormRD= 0.045078713027 Uele= -25.222085159658
SCF= 14 NormRD= 0.018246802196 Uele= -25.371199001504
SCF= 15 NormRD= 0.004956093017 Uele= -25.436562095575
SCF= 16 NormRD= 0.002277348050 Uele= -25.471850399132
SCF= 17 NormRD= 0.003309881312 Uele= -25.471948052205
SCF= 18 NormRD= 0.000328459052 Uele= -25.471681388459
SCF= 19 NormRD= 0.000118438589 Uele= -25.471429005417
SCF= 20 NormRD= 0.000037079359 Uele= -25.471272717131
SCF= 21 NormRD= 0.000034578994 Uele= -25.471246168027
SCF= 22 NormRD= 0.000012219744 Uele= -25.471246589068
SCF= 23 NormRD= 0.000004440457 Uele= -25.471239728585
SCF= 24 NormRD= 0.000000563902 Uele= -25.471236168951
SCF= 25 NormRD= 0.000000194928 Uele= -25.471236148363
|
| Re: convergence for ESM calculation with on2+EF ( No.3 ) |
- Date: 2018/06/27 01:31
- Name: Naoya Yamaguchi
- Dear Jiang,
I could reproduce your problem, but I don't know why the nonnegligible oscillation occurs for the vhart file, that is, a term delta VH(r) in the following technical note: http://www.openmx-square.org/tech_notes/tech1-1_2.pdf.
According to a thread below:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1587
, you can find a relation between potential terms:
v0=vhart+vna+vxc0,
(you may find the more detailed information in technical notes such as the above).
And, I confirmed there was no oscillation for v0, vna and vxc0, and therefore, due to the oscillation for vhart, the above relation doesn't appear to hold.
The behavior of vhart doesn't seem normal and I don't think this problem may be caused by some wrong values for keywords about SCF.
Regards,
Naoya Yamaguchi
|
| Re: convergence for ESM calculation with on2+EF ( No.4 ) |
- Date: 2018/06/27 06:24
- Name: jiang
- Dear Yamaguchi san,
Thank you very much for the explanation. I will take a look at the notes.
Best,
Jiang
|
|
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convergence for ESM calculation with on2+EF