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convegence problems with corehole calculations Date: 2021/02/22 21:34 Name: Pavel Ondra&#269;ka   <pavel.ondracka@gmail.com> Dear OpenMX users, I'm having some troubles when calculating C1s core-level binding energies. My system is quite large metallic slab with an organic molecule on top. The initial state calculation proceed fine, but for the final state, I'm not able to get the desired convergence. Initial state: ..... SCF= 114 NormRD= 0.011270354777 Uele= -9089.475673747787 SCF= 115 NormRD= 0.004166053119 Uele= -9089.482412790698 SCF= 116 NormRD= 0.004221681470 Uele= -9089.480463992884 SCF= 117 NormRD= 0.002452479383 Uele= -9089.484680385594 SCF= 118 NormRD= 0.001494817522 Uele= -9089.482786454628 SCF= 119 NormRD= 0.012020815576 Uele= -9089.479252403156 SCF= 120 NormRD= 0.005807120780 Uele= -9089.483695256089 SCF= 121 NormRD= 0.007237372355 Uele= -9089.481885461102 SCF= 122 NormRD= 0.005478463835 Uele= -9089.483362516661 SCF= 123 NormRD= 0.007379230549 Uele= -9089.486446884825 SCF= 124 NormRD= 0.002591846672 Uele= -9089.487483838921 SCF= 125 NormRD= 0.002145402175 Uele= -9089.485290992994 SCF= 126 NormRD= 0.002689608405 Uele= -9089.483765546240 SCF= 127 NormRD= 0.001335981959 Uele= -9089.481873767179 SCF= 128 NormRD= 0.001212712930 Uele= -9089.480847465329 SCF= 129 NormRD= 0.003396245390 Uele= -9089.479695904614 SCF= 130 NormRD= 0.000822502227 Uele= -9089.481125661887 SCF= 131 NormRD= 0.001578554834 Uele= -9089.481151598757 Final state (atom 631, 1s 1) ........... SCF= 282 NormRD= 0.158917825384 Uele= -9103.019708492246 SCF= 283 NormRD= 0.076997206802 Uele= -9103.055587345221 SCF= 284 NormRD= 0.049200580834 Uele= -9103.041121382084 SCF= 285 NormRD= 0.076797169753 Uele= -9103.062869821755 SCF= 286 NormRD= 0.192295867447 Uele= -9102.988948248669 SCF= 287 NormRD= 0.049221459031 Uele= -9103.047342859962 SCF= 288 NormRD= 0.312860170808 Uele= -9103.343974275827 SCF= 289 NormRD= 0.084819749175 Uele= -9103.048114274075 SCF= 290 NormRD= 0.409208742466 Uele= -9103.472523422823 SCF= 291 NormRD= 0.064801651458 Uele= -9102.994535544873 SCF= 292 NormRD= 0.121545166777 Uele= -9103.071732114371 SCF= 293 NormRD= 0.471939214286 Uele= -9103.082554061188 SCF= 294 NormRD= 0.165100890895 Uele= -9102.944222095535 SCF= 295 NormRD= 0.140732203933 Uele= -9102.944637562443 SCF= 296 NormRD= 0.094830259177 Uele= -9103.086367593169 SCF= 297 NormRD= 0.145883352565 Uele= -9103.002735412447 SCF= 298 NormRD= 0.050447216460 Uele= -9103.046188481858 SCF= 299 NormRD= 0.201910451143 Uele= -9103.221087996149 SCF= 300 NormRD= 0.103590824420 Uele= -9103.093293694754 Reading through the manual, I've already decreased the scf.Min.Mixing.Weight, increased both scf.Mixing.History and scf.Mixing.StartPulay and the scf.criterion is at 1e-4. I can make it somehow work if I increase the electronic temperature (like to at least 1000K) and also increase the scf.criterion. But it still doesn't really look like converged that well: Final state (atom 631, 1s 1), electronic temperature 1000K, criterion 2e-4 SCF= 216 NormRD= 0.027479226643 Uele= -9095.812735925461 SCF= 217 NormRD= 0.019018535477 Uele= -9095.856211862683 SCF= 218 NormRD= 0.023605585288 Uele= -9095.869638786020 SCF= 219 NormRD= 0.019516041265 Uele= -9095.835435206580 SCF= 220 NormRD= 0.012707459808 Uele= -9095.826745068231 SCF= 221 NormRD= 0.011344694097 Uele= -9095.827195809532 SCF= 222 NormRD= 0.016335464431 Uele= -9095.823369007594 SCF= 223 NormRD= 0.016013689032 Uele= -9095.835625746116 SCF= 224 NormRD= 0.009938934179 Uele= -9095.834925893199 SCF= 225 NormRD= 0.015450779118 Uele= -9095.824127041793 SCF= 226 NormRD= 0.015648321523 Uele= -9095.826641568245 SCF= 227 NormRD= 0.012520307352 Uele= -9095.828724974021 SCF= 228 NormRD= 0.009105546672 Uele= -9095.830672967768 SCF= 229 NormRD= 0.011048213730 Uele= -9095.830549000135 I could use some help how to make it converge better and most importantly more reliably. I don't really care about the convergence speed, if it takes 500 or 1000 steps, its OK, but right now it feels like it starts oscilating at some point (I want to calculate BEs for all C atoms eventually, some C atoms from the organic molecule are a bit better with respect to the convergence, some worse).

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Re: convegence problems with corehole calculations ( No.1 ) Date: 2021/02/22 21:37 Name: Pavel Ondra&#269;ka  <pavel.ondracka@gmail.com> I was not able to include the whole structure as it is too big, so just the general settings #--------------------------------------------------------------------------------------- # # This was generated by OpenMX Viewer System.CurrrentDirectory ./ System.Name abc level.of.stdout 1 level.of.fileout 0 DATA.PATH /usr/local_rwth/sw/OpenMX/3.9/DFT_DATA Species.Number 6 <Definition.of.Atomic.Species H H6.0-s2p1 H_PBE19 C C7.0_1s-s4p3d2 C_PBE19_1s C1 C7.0_1s_CH-s4p3d2 C_PBE19_1s O O7.0_1s-s4p3d2 O_PBE19_1s O1 O7.0_1s_CH-s4p3d2 O_PBE19_1s Ti Ti7.0-s3p2d1 Ti_PBE19 Definition.of.Atomic.Species> Atoms.Number 664 Atoms.SpeciesAndCoordinates.Unit Ang <Atoms.SpeciesAndCoordinates .......... Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 29.569000000000003 0.000000000000000 0.000000000000000 -14.784500000000001 25.607510000000001 0.000000000000000 0.000000000000000 0.000000000000000 38.000000000000000 Atoms.UnitVectors> scf.XcType GGA-PBE scf.SpinPolarization on scf.ElectronicTemperature 300.0 scf.energycutoff 400.0 scf.maxIter 300 scf.EigenvalueSolver band scf.Kgrid 1 1 1 scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.03 scf.Min.Mixing.Weight 0.005 scf.Max.Mixing.Weight 0.30 scf.Mixing.History 40 scf.Mixing.StartPulay 70 scf.criterion 1e-4 scf.dftD on version.dftD 3 MD.Type nomd #--------------------------------------------------------------- For final state add: (and rename the specific atom 631 from C to C1): -------------------------------- scf.system.charge 1.0 scf.restart on scf.coulomb.cutoff on scf.core.hole on <core.hole.state 631 s 1 core.hole.state> ----------------------------- Also please note that the final state calculation needs to start from the initial state restart files, see http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2654 for details. Re: convegence problems with corehole calculations ( No.2 ) Date: 2021/02/22 21:39 Name: Pavel Ondra&#269;ka  <pavel.ondracka@gmail.com> Structure for download: https://rwth-aachen.sciebo.de/s/OCbNcEWIZH9wt4b

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