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 Constrained optimization Date: 2018/03/16 11:26 Name: Hashmi   I am doing structure optimization, just relaxing the atomic positions, where x and y is fixed and i want to optimized z coordinates.So i tried Constrained relaxation and included MD.Fixed.XYZ, but after optimization i saw that in relaxed structure x and y is little bit displaced as well like X Y X Y0.666666666 0.666666666 transforms to 0.66795708977843 0.668642754706111.000000000 0.333333333 0.99894530189225 0.33370858639809The x and y shouldn't be change even little bit because it is fixed. Is it normal?? or i did something wrong??Please just give a comment on it.
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 Re: Constrained optimization ( No.1 ) Date: 2018/03/21 05:43 Name: Chi-Cheng Lee  Hi, Hashmi,Could it be that there is a typo for "" in your input file?Maybe it will be helpful if you can copy that part of input file here.Cheers,Chi-Cheng Re: Constrained optimization ( No.2 ) Date: 2018/03/22 14:28 Name: Hashmi  Species.Number 3Atoms.Number 16Atoms.SpeciesAndCoordinates.Unit FRACAtoms.UnitVectors.Unit AUscf.dftD on # on|off, default=offversion.dftD 3 # 2|3, default=2DFTD3.damp zero # zero|bj, default=bjDFTD.Unit AU # Ang|AUDFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)DFTD.IntDirection 1 1 0 # default=1 1 1 (1:on 0:off)scf.Electric.Field 0.0 0.0 0.6 # default=0.0 0.0 0.0 (GV/m)scf.Hubbard.U On # On|Off, default=offscf.Hubbard.Occupation dual # onsite|full|dualscf.partialCoreCorrection On # On|Off# MD or Geometry OptimizationMD.Type RF # Opt|DIIS|BFGS|RF|EFMD.Opt.DIIS.History 3 # default=3MD.Opt.StartDIIS 5 # default=5MD.Opt.EveryDIIS 200 # default=200MD.maxIter 500 # default=1MD.Opt.criterion 5.0e-5 # default=0.0003 (Hartree/Bohr)#scf.restart onscf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PWscf.SpinPolarization ON # On|Off|NC#scf.SpinOrbit.Coupling ON # On|Off, default=off#scf.Constraint.NC.Spin ON # On|Off, default=offscf.ElectronicTemperature 400.0 # default=300 (K)scf.energycutoff 420.0 # default=150 (Ry)scf.maxIter 55 # default=40scf.EigenvalueSolver Band # Recursion|Cluster|Bandscf.Kgrid 7 7 1 # means 4x4x4scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulayscf.Init.Mixing.Weight 0.100 # default=0.30scf.Min.Mixing.Weight 0.0005 # default=0.001scf.Max.Mixing.Weight 0.200 # default=0.40scf.Mixing.History 15 # default=5scf.Mixing.StartPulay 35 # default=6scf.criterion 3.7e-6 # default=1.0e-6 (Hartree) Re: Constrained optimization ( No.3 ) Date: 2018/03/22 14:32 Name: Hashmi  System.CurrrentDirectory ./System.Name MnPSelevel.of.stdout 1level.of.fileout 1Species.Number 2Atoms.Number 16Atoms.SpeciesAndCoordinates.Unit FRACAtoms.UnitVectors.Unit AUscf.dftD on # on|off, default=offversion.dftD 3 # 2|3, default=2DFTD3.damp zero # zero|bj, default=bjDFTD.Unit AU # Ang|AUDFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)DFTD.IntDirection 1 1 0 # default=1 1 1 (1:on 0:off)scf.Electric.Field 0.0 0.0 0.6 # default=0.0 0.0 0.0 (GV/m)scf.Hubbard.U On # On|Off, default=offscf.Hubbard.Occupation dual # onsite|full|dualscf.partialCoreCorrection On # On|Off# MD or Geometry OptimizationMD.Type RF # Opt|DIIS|BFGS|RF|EFMD.Opt.DIIS.History 3 # default=3MD.Opt.StartDIIS 5 # default=5MD.Opt.EveryDIIS 200 # default=200MD.maxIter 500 # default=1MD.Opt.criterion 5.0e-5 # default=0.0003 (Hartree/Bohr)#scf.restart onscf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PWscf.SpinPolarization ON # On|Off|NC#scf.SpinOrbit.Coupling ON # On|Off, default=off#scf.Constraint.NC.Spin ON # On|Off, default=offscf.ElectronicTemperature 400.0 # default=300 (K)scf.energycutoff 420.0 # default=150 (Ry)scf.maxIter 55 # default=40scf.EigenvalueSolver Band # Recursion|Cluster|Bandscf.Kgrid 7 7 1 # means 4x4x4scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulayscf.Init.Mixing.Weight 0.100 # default=0.30scf.Min.Mixing.Weight 0.0005 # default=0.001scf.Max.Mixing.Weight 0.200 # default=0.40scf.Mixing.History 15 # default=5scf.Mixing.StartPulay 35 # default=6scf.criterion 3.7e-6 # default=1.0e-6 (Hartree)This is my input file. I have included +U and Electric field as well. Is something wrong here?? Re: Constrained optimization ( No.4 ) Date: 2018/03/22 15:05 Name: Chi-Cheng Lee  Dear Hashmi,The use of MD.Fixed.XYZ looks good to me.But I didn't see 0.666666666 0.666666666 ...Let me make sure that you began with 0.666666666 0.666666666in the input file (say, case.dat), and then the input file was updated to the one you have posted (case.dat#)?Regards,Chi-Cheng Re: Constrained optimization ( No.5 ) Date: 2018/03/22 16:05 Name: Hashmi  Atoms.Number 16Atoms.SpeciesAndCoordinates.Unit FRACAtoms.UnitVectors.Unit AngI started with this input. Re: Constrained optimization ( No.6 ) Date: 2018/03/22 16:29 Name: Chi-Cheng Lee  Dear Hashmi,I couldn't see anything wrong for the issue of fixing atomic positions. Maybe someone else could provide a better solution. But I am wondering whether you can really run the input file, for example,the number of species (2) is inconsistent with the species you have listed (3). Species.Number 2Regards,Chi-Cheng Re: Constrained optimization ( No.7 ) Date: 2018/03/23 01:21 Name: T. Ozaki Hi, Did you apply the patch for OpenMX Ver. 3.8?The original of Ver. 3.8 has a bug that the constraint scheme by the keyword 'MD.Fixed.XYZ'does not work properly for the EF and RF optimizers. The bug will be fixed by applying the patch as explained at http://www.openmx-square.org/bugfixed/18Mar05/README.txtRegards, TO Re: Constrained optimization ( No.8 ) Date: 2018/03/23 11:36 Name: Hashmi  Anyway thanks a lot for your help Chi-Cheng.Sorry that is my mistake (Copy paste mistake).yeah that's inconsistent but i am using correct info in original input. Prof. Ozaki Thanks a lot and yes you are right. this was the problem with RF.i didn't apply the patch and that was the problem.

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