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 Convergence problem in magnetic slab calculation Date: 2018/01/16 12:55 Name: Eike F. Schwier   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## Atoms#Atoms.Number 41Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AUAtoms.UnitVectors.Unit AU# 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-4MD.TimeStep 2 Uele = -606.207875154291 dUele = 1.000000000000 Uele = -606.354933200603 dUele = 0.147058046311 Uele = -606.739999064851 dUele = 0.385065864248 Uele = -606.997600670896 dUele = 0.257601606045 Uele = -607.158055811918 dUele = 0.160455141022 Uele = -607.318549646946 dUele = 0.160493835028 Uele = -607.504666408908 dUele = 0.186116761961 Uele = -607.643944679746 dUele = 0.139278270838 Uele = -607.811510507210 dUele = 0.167565827465 Uele = -607.892819589658 dUele = 0.081309082448 Uele = -607.879859100844 dUele = 0.012960488814 Uele = -607.853792240232 dUele = 0.026066860612 Uele = -607.846474118187 dUele = 0.007318122045 Uele = -607.852992090651 dUele = 0.006517972464 Uele = -607.856028859165 dUele = 0.003036768514 Uele = -607.857400030823 dUele = 0.001371171658 Uele = -607.858065222937 dUele = 0.000665192114 Uele = -607.858566760590 dUele = 0.000501537652 Uele = -607.859062765851 dUele = 0.000496005262 Uele = -607.859553302655 dUele = 0.000490536804 Uele = -607.860038431994 dUele = 0.000485129339 Uele = -607.860518220219 dUele = 0.000479788225 Uele = -607.860992730276 dUele = 0.000474510057 Uele = -607.861462029172 dUele = 0.000469298896 Uele = -607.861926179335 dUele = 0.000464150163 Uele = -607.862385247556 dUele = 0.000459068221 Uele = -607.862839299672 dUele = 0.000454052116 Uele = -607.863288398105 dUele = 0.000449098433 Uele = -607.863732607061 dUele = 0.000444208956 Uele = -607.864171990760 dUele = 0.000439383699 Uele = -607.864606611199 dUele = 0.000434620439 Uele = -607.865036530418 dUele = 0.000429919219 Uele = -607.865461809786 dUele = 0.000425279368 Uele = -607.865882510357 dUele = 0.000420700571 Uele = -607.866298692597 dUele = 0.000416182240 Uele = -607.866710415337 dUele = 0.000411722740 Uele = -607.867117737544 dUele = 0.000407322207 Uele = -607.867520717082 dUele = 0.000402979538 Uele = -607.867919411338 dUele = 0.000398694256 Uele = -609.200964108942 dUele = 1.333044697604 Uele = -609.255755152299 dUele = 0.054791043357 Uele = -615.500008397992 dUele = 6.244253245693 Uele = -620.510391683184 dUele = 5.010383285192 Uele = -612.346959120472 dUele = 8.163432562712 Uele = -610.028853201619 dUele = 2.318105918854 Uele = -606.521304963934 dUele = 3.507548237684 Uele = -608.714060028413 dUele = 2.192755064479 Uele = -608.839093374842 dUele = 0.125033346429 Uele = -608.032639170734 dUele = 0.806454204108 Uele = -607.711910752973 dUele = 0.320728417760 Uele = -607.467726641917 dUele = 0.244184111056 Uele = -606.637497360478 dUele = 0.830229281439 Uele = -606.410355210712 dUele = 0.227142149767 Uele = -608.811167063842 dUele = 2.400811853131 Uele = -606.375227838179 dUele = 2.435939225663 Uele = -606.177162163978 dUele = 0.198065674201 Uele = -605.858560249163 dUele = 0.318601914816 Uele = -605.722669463577 dUele = 0.135890785586 Uele = -605.687012202416 dUele = 0.035657261161 Uele = -605.610779297763 dUele = 0.076232904652 Uele = -605.620681683827 dUele = 0.009902386064 Uele = -605.738600769994 dUele = 0.117919086167 Uele = -605.795558321712 dUele = 0.056957551718 Uele = -605.799869665296 dUele = 0.004311343583 Uele = -605.802565103282 dUele = 0.002695437987 Uele = -605.801271204288 dUele = 0.001293898995 Uele = -605.783353358965 dUele = 0.017917845323 Uele = -605.768640197446 dUele = 0.014713161519 Uele = -605.763965321894 dUele = 0.004674875552 Uele = -605.768247032879 dUele = 0.004281710985 Uele = -605.769649023568 dUele = 0.001401990689 Uele = -605.775767312251 dUele = 0.006118288684 Uele = -605.775155215373 dUele = 0.000612096878 Uele = -605.780543867544 dUele = 0.005388652171 Uele = -605.784376616195 dUele = 0.003832748651 Uele = -605.787754954833 dUele = 0.003378338638 Uele = -605.793591710710 dUele = 0.005836755877 Uele = -605.785678183241 dUele = 0.007913527469 Uele = -605.782198443436 dUele = 0.003479739805 Uele = -605.780523163178 dUele = 0.001675280258 Uele = -605.779146438813 dUele = 0.001376724365 Uele = -605.779312750461 dUele = 0.000166311648 Uele = -605.779330038832 dUele = 0.000017288370 Uele = -605.778374812118 dUele = 0.000955226713 Uele = -605.778734969897 dUele = 0.000360157778 Uele = -605.777647837857 dUele = 0.001087132040 Uele = -605.777619917692 dUele = 0.000027920165 Uele = -605.777895861696 dUele = 0.000275944004 Uele = -605.776739075245 dUele = 0.001156786450 Uele = -605.776153710016 dUele = 0.000585365229 Uele = -605.775995858627 dUele = 0.000157851389 Uele = -605.772227309583 dUele = 0.003768549045 Uele = -605.770208611669 dUele = 0.002018697914 Uele = -605.769282312961 dUele = 0.000926298708 Uele = -605.768784439934 dUele = 0.000497873027 Uele = -605.768204439190 dUele = 0.000580000744 Uele = -605.767023328311 dUele = 0.001181110879 Uele = -605.766542847187 dUele = 0.000480481124 Uele = -605.766071181970 dUele = 0.000471665217 Uele = -605.765754275697 dUele = 0.000316906272 Uele = -605.765796047412 dUele = 0.000041771714 Uele = -605.766154917968 dUele = 0.000358870557 Uele = -605.766222789879 dUele = 0.000067871910 Uele = -605.766167099103 dUele = 0.000055690776 Uele = -605.765377839068 dUele = 0.000789260034 Uele = -605.765677691110 dUele = 0.000299852042 Uele = -605.765503003010 dUele = 0.000174688100 Uele = -605.765616504191 dUele = 0.000113501181 Uele = -605.765949482071 dUele = 0.000332977880 Uele = -605.765867692480 dUele = 0.000081789591 Uele = -605.765753958991 dUele = 0.000113733489 Uele = -605.765435976563 dUele = 0.000317982428 Uele = -605.765562580664 dUele = 0.000126604100 Uele = -605.765510203817 dUele = 0.000052376847 Uele = -605.765440500871 dUele = 0.000069702946 Uele = -605.765706125642 dUele = 0.000265624771 Uele = -605.765133017537 dUele = 0.000573108106 Uele = -605.765154443615 dUele = 0.000021426079 Uele = -605.765301052074 dUele = 0.000146608459 Uele = -605.765236676939 dUele = 0.000064375135 Uele = -605.765247327403 dUele = 0.000010650464 Uele = -605.765228012219 dUele = 0.000019315184 Uele = -605.765074465199 dUele = 0.000153547020 Uele = -605.765058250120 dUele = 0.000016215080 Uele = -605.765017176871 dUele = 0.000041073248 Uele = -605.764953119596 dUele = 0.000064057275 Uele = -605.764938318472 dUele = 0.000014801124 Uele = -605.764984643657 dUele = 0.000046325185 Uele = -605.764995750234 dUele = 0.000011106577 Uele = -605.764759794268 dUele = 0.000235955966 Uele = -605.764877932556 dUele = 0.000118138289 Uele = -605.764908607403 dUele = 0.000030674846 Uele = -605.764869177685 dUele = 0.000039429718 Uele = -605.764877665249 dUele = 0.000008487564 Uele = -605.764884159738 dUele = 0.000006494488 Uele = -605.764902221064 dUele = 0.000018061327 Uele = -605.764726582344 dUele = 0.000175638720 Uele = -605.764767398976 dUele = 0.000040816632 Uele = -605.764880747003 dUele = 0.000113348028 Uele = -605.764903989815 dUele = 0.000023242811 Uele = -605.765061099959 dUele = 0.000157110144 Uele = -605.765061069525 dUele = 0.000000030433 Uele = -605.765418770450 dUele = 0.000357700925 Uele = -605.765404242606 dUele = 0.000014527844 Uele = -605.765401152119 dUele = 0.000003090487 Uele = -605.765506501100 dUele = 0.000105348981 Uele = -605.765621886282 dUele = 0.000115385182 Uele = -605.765627511764 dUele = 0.000005625482 Uele = -605.765586870100 dUele = 0.000040641664 Uele = -605.765511562557 dUele = 0.000075307543 Uele = -605.765440231688 dUele = 0.000071330869 Uele = -605.765392858260 dUele = 0.000047373428 Uele = -605.765401590953 dUele = 0.000008732693 Uele = -605.765377117139 dUele = 0.000024473814 Uele = -605.765392735246 dUele = 0.000015618107 Uele = -605.765354431100 dUele = 0.000038304146 Uele = -605.765356610641 dUele = 0.000002179541 Uele = -605.765356777037 dUele = 0.000000166396 Uele = -605.765344937711 dUele = 0.000011839326 Uele = -605.765355502890 dUele = 0.000010565178 Uele = -605.765372959097 dUele = 0.000017456208 Uele = -605.765389161992 dUele = 0.000016202895 Uele = -605.765358179028 dUele = 0.000030982965 Uele = -605.765367374513 dUele = 0.000009195485 Uele = -605.765372445928 dUele = 0.000005071415 Uele = -605.765361315137 dUele = 0.000011130791 Uele = -605.765331725778 dUele = 0.000029589360 Uele = -605.765289207815 dUele = 0.000042517963 Uele = -605.765299150300 dUele = 0.000009942485 Uele = -605.765302231616 dUele = 0.000003081316 Uele = -605.765248892013 dUele = 0.000053339602 Uele = -605.765311055789 dUele = 0.000062163776 Uele = -605.765301478138 dUele = 0.000009577650 Uele = -605.765293320266 dUele = 0.000008157872 Uele = -605.765300712834 dUele = 0.000007392568 Uele = -605.765303235642 dUele = 0.000002522808 Uele = -605.765304193055 dUele = 0.000000957413 Uele = -605.765316586650 dUele = 0.000012393595 Uele = -605.765309435226 dUele = 0.000007151424 Uele = -605.765320149861 dUele = 0.000010714635 Uele = -605.765323809860 dUele = 0.000003659999 Uele = -605.765323282048 dUele = 0.000000527811 Uele = -605.765324953057 dUele = 0.000001671008 Uele = -605.765323737201 dUele = 0.000001215856 Uele = -605.765321297252 dUele = 0.000002439949 Uele = -605.765323319908 dUele = 0.000002022656 Uele = -605.765325384922 dUele = 0.000002065014 Uele = -605.765325195112 dUele = 0.000000189809 Uele = -605.765317584925 dUele = 0.000007610188 Uele = -605.765324101217 dUele = 0.000006516292 Uele = -605.765332146767 dUele = 0.000008045550 Uele = -605.765329721791 dUele = 0.000002424976 Uele = -605.765328180345 dUele = 0.000001541446 Uele = -605.765328932840 dUele = 0.000000752496 Uele = -605.765332041065 dUele = 0.000003108224 Uele = -605.765329804609 dUele = 0.000002236455 Uele = -605.765331177387 dUele = 0.000001372778 Uele = -605.765331031400 dUele = 0.000000145988 Uele = -605.765330265795 dUele = 0.000000765605 Uele = -605.765332015002 dUele = 0.000001749207
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 Re: Convergence problem in magnetic slab calculation ( No.1 ) Date: 2018/01/22 09:16 Name: Samuel Dechamps  Dear Eike,this section might help you :http://www.openmx-square.org/openmx_man3.8/node175.htmlBest Re: Convergence problem in magnetic slab calculation ( No.2 ) Date: 2018/01/23 15:09 Name: Eike F. Schwier  Dear Samuel,thanks for the link. I already tried the last two options previously but forgot the VNA / overcompleteness. Maybe it helps. best,Eike Re: Convergence problem in magnetic slab calculation ( No.3 ) Date: 2018/03/03 21:29 Name: T. Ozaki References: t-ozaki@issp.u-tokyo.ac.jp Hi, I also tested your system and found that the system is very difficult to get convergencedue to the anisotropic structure that one of unit vector is much longer than the others. I noticed that even careful tuning several parameters of mixing may not help acceleration of the convergence, and that your parameter settings seem to be almost best choice. This may suggest a need for further improvement of mixing method for such an anisotropic systems. Anyway, I was able to manage to get the convergent structure as can be seen at http://t-ozaki.issp.u-tokyo.ac.jp/openmx-files/Fe001.dathttp://t-ozaki.issp.u-tokyo.ac.jp/openmx-files/fe001.outThank for sharing your experience. Regards, TO Re: Convergence problem in magnetic slab calculation ( No.4 ) Date: 2018/04/05 07:32 Name: Eike F Schwier  Dear Ozaki-sensei,thank you very much for testing my structure. In the meantime I found some indication that the problem of convergence seems to be related to the magnetic structure / spin properties. When I was relaxing a Pb(110) slab I had no problems with convergence (even up to 65 ML), but once I included NC and Spin-Orbit Coupling even restarting a converged "nomd" calculation can take many SCF iterations, while the nonmagnetic slab seems to restart fine.I also found during some recent testing that the EF relaxation seems to converge to a relaxed geometry faster compared to the RF I initially used, but I only tried for thinner Fe slabs so far.best regards,Eike Re: Convergence problem in magnetic slab calculation ( No.5 ) Date: 2018/04/22 22:34 Name: reza  hello .I have encountered with scf convergence problem in my work.please give me some suggestion to improve my calculation.## File Name #System.CurrrentDirectory ./ # default=./System.Name GFOlevel.of.stdout 2 # default=1 (1-3)level.of.fileout 2 # default=1 (1-3)## restart using a restart file, *.rst #scf.restart on # on|off,default=off## Definition of Atomic Species#Species.Number 3## Atoms#Atoms.Number 40Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AUAtoms.UnitVectors.Unit Ang # Ang|AU## SCF or Electronic System# scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBEscf.SpinPolarization On # On|Off|NCscf.ElectronicTemperature 300.0 # default=300 (K)scf.energycutoff 150.0 # default=150 (Ry)scf.maxIter 400 # default=40scf.EigenvalueSolver band # DC|GDC|Cluster|Bandscf.Kgrid 7 7 12 # means n1 x n2 x n3scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diiskscf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.40 # default=0.40scf.kerker.factor 1 # default=1 scf.Mixing.History 5 # default=5scf.Mixing.StartPulay 6 # default=6scf.Mixing.EveryPulay 1 # default=6scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) ### MD or Geometry Optimization#MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NHMD.Opt.DIIS.History 7 # default=7MD.maxIter 1 # default=1MD.TimeStep 0.5 # default=0.5 (fs)MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)## Band dispersion #Band.dispersion on # on|off, default=offBand.Nkpath 5# # MO output#MO.fileout off # on|offnum.HOMOs 3 # default=1num.LUMOs 3 # default=1MO.Nkpoint 1 # default=1 ## DOS and PDOS#Dos.fileout on # on|off, default=offDos.Erange -10.0 10.0 # default = -20 20Dos.Kgrid 7 7 12 # default = Kgrid1 Kgrid2 Kgrid3Voronoi.charge off # on|off, default = off## output Hamiltonian and overlap#HS.fileout on # on|off, default=off

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