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slow convergence of small clusters Date: 2011/07/30 16:45 Name: sanjeev   <snarooka@yahoo.com> Dear all user, I am trying to optimize some metal oxide clusters. With the input file given below I get the required results but it takes much time. However the large sample file given in openmx test files takes less time in comparison with this run. I just want to search a procedure which is quick in optimization. I went through the manual I prepared my input given below carefully. But it taking too much time. my input contain 6 metal and one oxygen atom only. I also need some information. How do I know that the calculation is restarted from the previous run (I set scf restart on) because it not updating geometry file on each step. Species.Number 2 <Definition.of.Atomic.Species metal metal 8.5-s2p2d2 metal_CA O O6.0-s2p2d1 O_CA Definition.of.Atomic.Species> # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 900.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.100 # default=0.40 scf.Mixing.History 10 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.Kerker.factor 6.0 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx scf.ExtCharge.History 4 # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # # Orbital Optimization # orbitalOpt.Method off # Off|Unrestricted|Restricted orbitalOpt.InitCoes Symmetrical # Symmetrical|Free orbitalOpt.initPrefactor 0.1 # default=0.1 orbitalOpt.scf.maxIter 15 # default=12 orbitalOpt.MD.maxIter 7 # default=5 orbitalOpt.per.MDIter 20 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 # # output of contracted orbitals # CntOrb.fileout off # on|off, default=off Num.CntOrb.Atoms 1 # default=1 <Atoms.Cont.Orbitals 1 Atoms.Cont.Orbitals> # # SCF Order-N # orderN.HoppingRanges 6.0 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 # # MD or Geometry Optimization # MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 6 # default=5 MD.Opt.EveryDIIS 10000 # default=10 MD.maxIter 100 # default=1xsx MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # # restart using a restart file, *.rst # scf.restart on # on|off,default=off # # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 1 # default=1 <MO.kpoint 0.0 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -10.0 10.0 # default = -20 20 Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3 # # output Hamiltonian and overlap # HS.fileout off # on|off, default=off

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Re: slow convergence of small clusters ( No.1 ) Date: 2011/08/02 00:23 Name: T.Ozaki Hi, For your convenience, several examples can be found in openmx3.5/work/geoopt_example. If you provide more information such as geometrical structure and convergence history, one may give a more suggestion. Also, when reading the restart file is successful, you will find the following message in the standard output: <Restart> Found restart files Regards, TO Re: slow convergence of small clusters ( No.2 ) Date: 2011/08/11 03:15 Name: N.Kolchenko  <nkolchenko@mail.ru> Hi, As a rule, there's no serious problems for M_n@O_1 systems and your kind of input file (but convergence (metallike system), of course, is not so good, as for C60, for example...). To improve it, one can test: (1)set scf.Mixing.Type rmm-diisk (instead rmm-diis); (2) change mixing parameters (first at all enlarge mixing.history); (3) change basis size. Regards, NK P.S. What is it - scf.ExtCharge.History ? (I couldn't find it in Manual...)

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