Have you tried tuning 'DM.MixingWeight' and 'DM.NumberPulay' ? Best, 2011-02-28
tauhall 发件人： loc duong ding 发送时间： 2011-02-26 07:32:24 收件人： siesta-l 抄送： 主题： [SIESTA-L] fluctuation of energy in optimization process Dear all, I am a new user of siesta. I try to use siesta to optimized molecule on the top of graphene. However, I have a problem with configuration optimization. The energy is fluctuation, that is not smooth reduce. I attach the Energy of optimized steps. siesta: E_KS(eV) = -33776.8773 siesta: E_KS(eV) = -33776.9352 siesta: E_KS(eV) = -33776.9810 siesta: E_KS(eV) = -33777.0382 siesta: E_KS(eV) = -33776.9230 siesta: E_KS(eV) = -33777.0397 siesta: E_KS(eV) = -33777.0442 siesta: E_KS(eV) = -33777.0603 siesta: E_KS(eV) = -33777.0774 siesta: E_KS(eV) = -33777.0543 siesta: E_KS(eV) = -33777.0788 siesta: E_KS(eV) = -33777.1002 siesta: E_KS(eV) = -33777.0986 siesta: E_KS(eV) = -33777.1054 siesta: E_KS(eV) = -33777.1351 siesta: E_KS(eV) = -33777.1034 This is my input file: SystemName bilayer-graphene-72-tfsi SystemLabel G72T #Species and Atom NumberOfSpecies 5 NumberOfAtoms 159 #ChemicalSpeciesLabel %block ChemicalSpeciesLabel 1 6 C 2 7 N 3 8 O 4 16 S 5 9 F %endblock ChemicalSpeciesLabel # Basis PAO.EnergyShift 200 meV PAO.BasisSize DZP #Lattice Information LatticeConstant 1.0 Ang #LatticeVectors %block LatticeVectors 12.778200000 -7.3775000000 0.00000000 # Atomic coordinates AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 23.45320923 13.58855965 16.37730642 1 25.58232873 14.81751862 16.37072604 1 27.71084039 16.04652041 16.38185762 1 29.83988172 17.27720442 16.37977254 1 19.19150216 11.13037036 16.37722270 1 21.32244584 12.36011162 16.38424376 1 24.87273016 13.58709504 16.36155225 1 25.58372289 12.35970141 16.33168688 1 27.00152025 12.35827450 16.29914305 1 .......... 32.18813116 9.68042097 20.75094507 5 30.90013751 8.91478097 19.13337767 5 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 4 0 0 0.000 0 4 0 0.000 0 0 1 0.000 %endblock kgrid_Monkhorst_Pack xc.functional VDW # Exchange-correlation functional xc.authors DRSLL # Exchange-correlation version MeshCutoff 180. Ry # Mesh cutoff. real space mesh # SCF options MaxSCFIterations 500 # Maximum number of SCF iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 eV # Tolerance in maximum difference DM.NumberPulay 3 Diag.DivideAndConquer .false. SolutionMethod diagon # OrderN or Diagon ElectronicTemperature 0.1 meV # Temp. for Fermi smearing # MD options MD.TypeOfRun cg # Type of dynamics: MD.NumCGsteps 500 # Number of CG steps for MD.MaxCGDispl 0.3 Ang # Maximum atomic displacement MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum #MD.TargetPressure 2.0 GPa #%block MD.TargetStress # 0.0 0.0 -1.0 0.0 0.0 0.0 #%endblock MD.TargetStress #OutPutOption #WriteMDhistory .true. #WriteMDXmol .true. Could you give some instruction to show this problem? I appreciate to all your help. Sincerely, ----------------------------------------------- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: [email protected], [email protected]
