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Convergence problem in magnetic slab calculation
Date: 2018/01/16 12:55
Name: Eike F. Schwier   <schwier@hiroshima-u.ac.jp>

Dear All,


I am trying to calculate the surface relaxation of Fe(001) slabs at different tensile and compressive strains. However for the slab I am using convergence is very slow and sometimes fails to reach the scf.criterion.

I already tried to play with electronic tmperature, mixing history and start pulay. Does anybody have some idea what other parameters may be adjusted? Can this be a problem of the choice of mixer? Or a wrong kerker factor?

Does anybody have some suggestions?


best regards,
Eike





#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s3p3d2f1 Fe_CA13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 41
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.50000000000000 0.50000000000000 0.2530 6 8
2 Fe 0.00000000000000 0.00000000000000 0.26 6 8
3 Fe 0.50000000000000 0.50000000000000 0.27 6 8
4 Fe 0.00000000000000 0.00000000000000 0.28 6 8
5 Fe 0.50000000000000 0.50000000000000 0.29 6 8
6 Fe 0.00000000000000 0.00000000000000 0.30 6 8
7 Fe 0.50000000000000 0.50000000000000 0.31 6 8
8 Fe 0.00000000000000 0.00000000000000 0.32 6 8
9 Fe 0.50000000000000 0.50000000000000 0.33 6 8
10 Fe 0.00000000000000 0.00000000000000 0.34 6 8
11 Fe 0.50000000000000 0.50000000000000 0.35 6 8
12 Fe 0.00000000000000 0.00000000000000 0.36 6 8
13 Fe 0.50000000000000 0.50000000000000 0.37 6 8
14 Fe 0.00000000000000 0.00000000000000 0.38 6 8
15 Fe 0.50000000000000 0.50000000000000 0.39 6 8
16 Fe 0.00000000000000 0.00000000000000 0.40 6 8
17 Fe 0.50000000000000 0.50000000000000 0.41 6 8
18 Fe 0.00000000000000 0.00000000000000 0.42 6 8
19 Fe 0.50000000000000 0.50000000000000 0.43 6 8
20 Fe 0.00000000000000 0.00000000000000 0.44 6 8
21 Fe 0.50000000000000 0.50000000000000 0.45 6 8
22 Fe 0.00000000000000 0.00000000000000 0.46 6 8
23 Fe 0.50000000000000 0.50000000000000 0.47 6 8
24 Fe 0.00000000000000 0.00000000000000 0.48 6 8
25 Fe 0.50000000000000 0.50000000000000 0.49 6 8
26 Fe 0.00000000000000 0.00000000000000 0.50 6 8
27 Fe 0.50000000000000 0.50000000000000 0.51 6 8
28 Fe 0.00000000000000 0.00000000000000 0.52 6 8
29 Fe 0.50000000000000 0.50000000000000 0.53 6 8
30 Fe 0.00000000000000 0.00000000000000 0.54 6 8
31 Fe 0.50000000000000 0.50000000000000 0.55 6 8
32 Fe 0.00000000000000 0.00000000000000 0.56 6 8
33 Fe 0.50000000000000 0.50000000000000 0.57 6 8
34 Fe 0.00000000000000 0.00000000000000 0.58 6 8
35 Fe 0.50000000000000 0.50000000000000 0.59 6 8
36 Fe 0.00000000000000 0.00000000000000 0.60 6 8
37 Fe 0.50000000000000 0.50000000000000 0.61 6 8
38 Fe 0.00000000000000 0.00000000000000 0.62 6 8
39 Fe 0.50000000000000 0.50000000000000 0.63 6 8
40 Fe 0.00000000000000 0.00000000000000 0.64 6 8
41 Fe 0.50000000000000 0.50000000000000 0.647 6 8
Atoms.SpeciesAndCoordinates>

<MD.Fixed.XYZ
1 1 1 0
2 1 1 0
3 1 1 0
4 1 1 0
5 1 1 0
6 1 1 0
7 1 1 0
8 1 1 0
9 1 1 0
10 1 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 1 1 0
31 1 1 0
32 1 1 0
33 1 1 0
34 1 1 0
35 1 1 0
36 1 1 0
37 1 1 0
38 1 1 0
39 1 1 0
40 1 1 0
41 1 1 0
MD.Fixed.XYZ>



Atoms.UnitVectors.Unit AU
<Atoms.UnitVectors
5.21564 0.000000000000000 0.000000000000000
0.000000000000000 5.21564 0.000000000000000
0.000000000000000 0.000000000000000 260.782
Atoms.UnitVectors>


# SCF or Electronic System
#

scf.XcType LSDA-CA
scf.SpinPolarization on
scf.ElectronicTemperature 1500.0
scf.energycutoff 300.0
scf.maxIter 200
scf.EigenvalueSolver band
scf.Kgrid 24 24 1
scf.Generation.Kpoint regular
scf.Mixing.Type rmm-diish
scf.Init.Mixing.Weight 0.01
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.1500
scf.Mixing.History 35
scf.Mixing.StartPulay 40
scf.criterion 1.0e-6
scf.lapack.dste dstevx
scf.restart off


#
# MD or Geometry Optimization
#


MD.Type Opt
MD.Opt.DIIS.History 5
MD.Opt.StartDIIS 10
MD.EvsLC.Step 0.4
MD.maxIter 400
MD.Opt.criterion 1.0e-4
MD.TimeStep 2













<DFT> Uele = -606.207875154291 dUele = 1.000000000000
<DFT> Uele = -606.354933200603 dUele = 0.147058046311
<DFT> Uele = -606.739999064851 dUele = 0.385065864248
<DFT> Uele = -606.997600670896 dUele = 0.257601606045
<DFT> Uele = -607.158055811918 dUele = 0.160455141022
<DFT> Uele = -607.318549646946 dUele = 0.160493835028
<DFT> Uele = -607.504666408908 dUele = 0.186116761961
<DFT> Uele = -607.643944679746 dUele = 0.139278270838
<DFT> Uele = -607.811510507210 dUele = 0.167565827465
<DFT> Uele = -607.892819589658 dUele = 0.081309082448
<DFT> Uele = -607.879859100844 dUele = 0.012960488814
<DFT> Uele = -607.853792240232 dUele = 0.026066860612
<DFT> Uele = -607.846474118187 dUele = 0.007318122045
<DFT> Uele = -607.852992090651 dUele = 0.006517972464
<DFT> Uele = -607.856028859165 dUele = 0.003036768514
<DFT> Uele = -607.857400030823 dUele = 0.001371171658
<DFT> Uele = -607.858065222937 dUele = 0.000665192114
<DFT> Uele = -607.858566760590 dUele = 0.000501537652
<DFT> Uele = -607.859062765851 dUele = 0.000496005262
<DFT> Uele = -607.859553302655 dUele = 0.000490536804
<DFT> Uele = -607.860038431994 dUele = 0.000485129339
<DFT> Uele = -607.860518220219 dUele = 0.000479788225
<DFT> Uele = -607.860992730276 dUele = 0.000474510057
<DFT> Uele = -607.861462029172 dUele = 0.000469298896
<DFT> Uele = -607.861926179335 dUele = 0.000464150163
<DFT> Uele = -607.862385247556 dUele = 0.000459068221
<DFT> Uele = -607.862839299672 dUele = 0.000454052116
<DFT> Uele = -607.863288398105 dUele = 0.000449098433
<DFT> Uele = -607.863732607061 dUele = 0.000444208956
<DFT> Uele = -607.864171990760 dUele = 0.000439383699
<DFT> Uele = -607.864606611199 dUele = 0.000434620439
<DFT> Uele = -607.865036530418 dUele = 0.000429919219
<DFT> Uele = -607.865461809786 dUele = 0.000425279368
<DFT> Uele = -607.865882510357 dUele = 0.000420700571
<DFT> Uele = -607.866298692597 dUele = 0.000416182240
<DFT> Uele = -607.866710415337 dUele = 0.000411722740
<DFT> Uele = -607.867117737544 dUele = 0.000407322207
<DFT> Uele = -607.867520717082 dUele = 0.000402979538
<DFT> Uele = -607.867919411338 dUele = 0.000398694256
<DFT> Uele = -609.200964108942 dUele = 1.333044697604
<DFT> Uele = -609.255755152299 dUele = 0.054791043357
<DFT> Uele = -615.500008397992 dUele = 6.244253245693
<DFT> Uele = -620.510391683184 dUele = 5.010383285192
<DFT> Uele = -612.346959120472 dUele = 8.163432562712
<DFT> Uele = -610.028853201619 dUele = 2.318105918854
<DFT> Uele = -606.521304963934 dUele = 3.507548237684
<DFT> Uele = -608.714060028413 dUele = 2.192755064479
<DFT> Uele = -608.839093374842 dUele = 0.125033346429
<DFT> Uele = -608.032639170734 dUele = 0.806454204108
<DFT> Uele = -607.711910752973 dUele = 0.320728417760
<DFT> Uele = -607.467726641917 dUele = 0.244184111056
<DFT> Uele = -606.637497360478 dUele = 0.830229281439
<DFT> Uele = -606.410355210712 dUele = 0.227142149767
<DFT> Uele = -608.811167063842 dUele = 2.400811853131
<DFT> Uele = -606.375227838179 dUele = 2.435939225663
<DFT> Uele = -606.177162163978 dUele = 0.198065674201
<DFT> Uele = -605.858560249163 dUele = 0.318601914816
<DFT> Uele = -605.722669463577 dUele = 0.135890785586
<DFT> Uele = -605.687012202416 dUele = 0.035657261161
<DFT> Uele = -605.610779297763 dUele = 0.076232904652
<DFT> Uele = -605.620681683827 dUele = 0.009902386064
<DFT> Uele = -605.738600769994 dUele = 0.117919086167
<DFT> Uele = -605.795558321712 dUele = 0.056957551718
<DFT> Uele = -605.799869665296 dUele = 0.004311343583
<DFT> Uele = -605.802565103282 dUele = 0.002695437987
<DFT> Uele = -605.801271204288 dUele = 0.001293898995
<DFT> Uele = -605.783353358965 dUele = 0.017917845323
<DFT> Uele = -605.768640197446 dUele = 0.014713161519
<DFT> Uele = -605.763965321894 dUele = 0.004674875552
<DFT> Uele = -605.768247032879 dUele = 0.004281710985
<DFT> Uele = -605.769649023568 dUele = 0.001401990689
<DFT> Uele = -605.775767312251 dUele = 0.006118288684
<DFT> Uele = -605.775155215373 dUele = 0.000612096878
<DFT> Uele = -605.780543867544 dUele = 0.005388652171
<DFT> Uele = -605.784376616195 dUele = 0.003832748651
<DFT> Uele = -605.787754954833 dUele = 0.003378338638
<DFT> Uele = -605.793591710710 dUele = 0.005836755877
<DFT> Uele = -605.785678183241 dUele = 0.007913527469
<DFT> Uele = -605.782198443436 dUele = 0.003479739805
<DFT> Uele = -605.780523163178 dUele = 0.001675280258
<DFT> Uele = -605.779146438813 dUele = 0.001376724365
<DFT> Uele = -605.779312750461 dUele = 0.000166311648
<DFT> Uele = -605.779330038832 dUele = 0.000017288370
<DFT> Uele = -605.778374812118 dUele = 0.000955226713
<DFT> Uele = -605.778734969897 dUele = 0.000360157778
<DFT> Uele = -605.777647837857 dUele = 0.001087132040
<DFT> Uele = -605.777619917692 dUele = 0.000027920165
<DFT> Uele = -605.777895861696 dUele = 0.000275944004
<DFT> Uele = -605.776739075245 dUele = 0.001156786450
<DFT> Uele = -605.776153710016 dUele = 0.000585365229
<DFT> Uele = -605.775995858627 dUele = 0.000157851389
<DFT> Uele = -605.772227309583 dUele = 0.003768549045
<DFT> Uele = -605.770208611669 dUele = 0.002018697914
<DFT> Uele = -605.769282312961 dUele = 0.000926298708
<DFT> Uele = -605.768784439934 dUele = 0.000497873027
<DFT> Uele = -605.768204439190 dUele = 0.000580000744
<DFT> Uele = -605.767023328311 dUele = 0.001181110879
<DFT> Uele = -605.766542847187 dUele = 0.000480481124
<DFT> Uele = -605.766071181970 dUele = 0.000471665217
<DFT> Uele = -605.765754275697 dUele = 0.000316906272
<DFT> Uele = -605.765796047412 dUele = 0.000041771714
<DFT> Uele = -605.766154917968 dUele = 0.000358870557
<DFT> Uele = -605.766222789879 dUele = 0.000067871910
<DFT> Uele = -605.766167099103 dUele = 0.000055690776
<DFT> Uele = -605.765377839068 dUele = 0.000789260034
<DFT> Uele = -605.765677691110 dUele = 0.000299852042
<DFT> Uele = -605.765503003010 dUele = 0.000174688100
<DFT> Uele = -605.765616504191 dUele = 0.000113501181
<DFT> Uele = -605.765949482071 dUele = 0.000332977880
<DFT> Uele = -605.765867692480 dUele = 0.000081789591
<DFT> Uele = -605.765753958991 dUele = 0.000113733489
<DFT> Uele = -605.765435976563 dUele = 0.000317982428
<DFT> Uele = -605.765562580664 dUele = 0.000126604100
<DFT> Uele = -605.765510203817 dUele = 0.000052376847
<DFT> Uele = -605.765440500871 dUele = 0.000069702946
<DFT> Uele = -605.765706125642 dUele = 0.000265624771
<DFT> Uele = -605.765133017537 dUele = 0.000573108106
<DFT> Uele = -605.765154443615 dUele = 0.000021426079
<DFT> Uele = -605.765301052074 dUele = 0.000146608459
<DFT> Uele = -605.765236676939 dUele = 0.000064375135
<DFT> Uele = -605.765247327403 dUele = 0.000010650464
<DFT> Uele = -605.765228012219 dUele = 0.000019315184
<DFT> Uele = -605.765074465199 dUele = 0.000153547020
<DFT> Uele = -605.765058250120 dUele = 0.000016215080
<DFT> Uele = -605.765017176871 dUele = 0.000041073248
<DFT> Uele = -605.764953119596 dUele = 0.000064057275
<DFT> Uele = -605.764938318472 dUele = 0.000014801124
<DFT> Uele = -605.764984643657 dUele = 0.000046325185
<DFT> Uele = -605.764995750234 dUele = 0.000011106577
<DFT> Uele = -605.764759794268 dUele = 0.000235955966
<DFT> Uele = -605.764877932556 dUele = 0.000118138289
<DFT> Uele = -605.764908607403 dUele = 0.000030674846
<DFT> Uele = -605.764869177685 dUele = 0.000039429718
<DFT> Uele = -605.764877665249 dUele = 0.000008487564
<DFT> Uele = -605.764884159738 dUele = 0.000006494488
<DFT> Uele = -605.764902221064 dUele = 0.000018061327
<DFT> Uele = -605.764726582344 dUele = 0.000175638720
<DFT> Uele = -605.764767398976 dUele = 0.000040816632
<DFT> Uele = -605.764880747003 dUele = 0.000113348028
<DFT> Uele = -605.764903989815 dUele = 0.000023242811
<DFT> Uele = -605.765061099959 dUele = 0.000157110144
<DFT> Uele = -605.765061069525 dUele = 0.000000030433
<DFT> Uele = -605.765418770450 dUele = 0.000357700925
<DFT> Uele = -605.765404242606 dUele = 0.000014527844
<DFT> Uele = -605.765401152119 dUele = 0.000003090487
<DFT> Uele = -605.765506501100 dUele = 0.000105348981
<DFT> Uele = -605.765621886282 dUele = 0.000115385182
<DFT> Uele = -605.765627511764 dUele = 0.000005625482
<DFT> Uele = -605.765586870100 dUele = 0.000040641664
<DFT> Uele = -605.765511562557 dUele = 0.000075307543
<DFT> Uele = -605.765440231688 dUele = 0.000071330869
<DFT> Uele = -605.765392858260 dUele = 0.000047373428
<DFT> Uele = -605.765401590953 dUele = 0.000008732693
<DFT> Uele = -605.765377117139 dUele = 0.000024473814
<DFT> Uele = -605.765392735246 dUele = 0.000015618107
<DFT> Uele = -605.765354431100 dUele = 0.000038304146
<DFT> Uele = -605.765356610641 dUele = 0.000002179541
<DFT> Uele = -605.765356777037 dUele = 0.000000166396
<DFT> Uele = -605.765344937711 dUele = 0.000011839326
<DFT> Uele = -605.765355502890 dUele = 0.000010565178
<DFT> Uele = -605.765372959097 dUele = 0.000017456208
<DFT> Uele = -605.765389161992 dUele = 0.000016202895
<DFT> Uele = -605.765358179028 dUele = 0.000030982965
<DFT> Uele = -605.765367374513 dUele = 0.000009195485
<DFT> Uele = -605.765372445928 dUele = 0.000005071415
<DFT> Uele = -605.765361315137 dUele = 0.000011130791
<DFT> Uele = -605.765331725778 dUele = 0.000029589360
<DFT> Uele = -605.765289207815 dUele = 0.000042517963
<DFT> Uele = -605.765299150300 dUele = 0.000009942485
<DFT> Uele = -605.765302231616 dUele = 0.000003081316
<DFT> Uele = -605.765248892013 dUele = 0.000053339602
<DFT> Uele = -605.765311055789 dUele = 0.000062163776
<DFT> Uele = -605.765301478138 dUele = 0.000009577650
<DFT> Uele = -605.765293320266 dUele = 0.000008157872
<DFT> Uele = -605.765300712834 dUele = 0.000007392568
<DFT> Uele = -605.765303235642 dUele = 0.000002522808
<DFT> Uele = -605.765304193055 dUele = 0.000000957413
<DFT> Uele = -605.765316586650 dUele = 0.000012393595
<DFT> Uele = -605.765309435226 dUele = 0.000007151424
<DFT> Uele = -605.765320149861 dUele = 0.000010714635
<DFT> Uele = -605.765323809860 dUele = 0.000003659999
<DFT> Uele = -605.765323282048 dUele = 0.000000527811
<DFT> Uele = -605.765324953057 dUele = 0.000001671008
<DFT> Uele = -605.765323737201 dUele = 0.000001215856
<DFT> Uele = -605.765321297252 dUele = 0.000002439949
<DFT> Uele = -605.765323319908 dUele = 0.000002022656
<DFT> Uele = -605.765325384922 dUele = 0.000002065014
<DFT> Uele = -605.765325195112 dUele = 0.000000189809
<DFT> Uele = -605.765317584925 dUele = 0.000007610188
<DFT> Uele = -605.765324101217 dUele = 0.000006516292
<DFT> Uele = -605.765332146767 dUele = 0.000008045550
<DFT> Uele = -605.765329721791 dUele = 0.000002424976
<DFT> Uele = -605.765328180345 dUele = 0.000001541446
<DFT> Uele = -605.765328932840 dUele = 0.000000752496
<DFT> Uele = -605.765332041065 dUele = 0.000003108224
<DFT> Uele = -605.765329804609 dUele = 0.000002236455
<DFT> Uele = -605.765331177387 dUele = 0.000001372778
<DFT> Uele = -605.765331031400 dUele = 0.000000145988
<DFT> Uele = -605.765330265795 dUele = 0.000000765605
<DFT> Uele = -605.765332015002 dUele = 0.000001749207
メンテ
Page: [1]

Re: Convergence problem in magnetic slab calculation ( No.1 )
Date: 2018/01/22 09:16
Name: Samuel Dechamps  <samuel.dechamps@uclouvain.be>

Dear Eike,

this section might help you :
http://www.openmx-square.org/openmx_man3.8/node175.html

Best
メンテ
Re: Convergence problem in magnetic slab calculation ( No.2 )
Date: 2018/01/23 15:09
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

Dear Samuel,

thanks for the link. I already tried the last two options previously but forgot the VNA / overcompleteness. Maybe it helps.

best,
Eike
メンテ

Page: [1]

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