I had a similar problem with convergence for other system using boron. The solution I found was to disable the Pulay mixing, maybe this work for you too.
[]'s, Camps On Wed, Aug 14, 2019 at 5:01 PM Najmeh Honari <najmeh.honari...@gmail.com> wrote: > > > Dear Siesta Users > I am trying to relax 8-pmmn borophene nanoribbon using siesta, but each I > could not. > Here is my fdf files for reference. > Please help me with this. > Thank You > . > SystemName YBNR > SystemLabel 9YBNR > > ################## > #Basis# > ################## > PAO.BasisSize DZP # Default value > ################## > > ################################## > #Bandstructure k points# # Uncomment the following only > when you want the bandstructure. > ################################## > #BandLinesScale ReciprocalLatticeVectors > #%block BandLines > #1 0.3333 0.6666 0.0000 # K > #500 0.0000 0.0000 0.0000 # Gamma > #500 0.5000 0.5000 0.0000 # M > #500 0.3333 0.6666 0.0000 # K > #%endblock BandLines > > ################################## > #Sampling k points# > ################################## > %block kgrid_Monkhorst_Pack # For DOS calculations use > X3. More info on DOS calculation can be found at PDOS analysis section. > 1 0 0 0.0 > 0 1 0 0.0 > 0 0 10 0.0 > %endblock kgrid_Monkhorst_pack > > ################ > #DFT, Grid, SCF# > ################ > SolutionMethod diagon > XC.Functional GGA > XC.authors PBE > SpinPolarized F # Default value > NonCollinearSpin F # Default value > FixSpin F # Default value > TotalSpin 0.0 # Default value > SingleExcitation F # Default value > ################ > MeshCutoff 300.0 Ry # Change it according > to your case. > ################ > MaxSCFIterations 500 > DM.MixingWeight 0.1 > DM.NumberPulay 6 > DM.NumberKick 0 > DM.KickMixingWeight 0.10 > DM.MixSCF1 F # Default value > DM.Tolerance 0.0001 # Default value > DM.InitSpinAF F # Default value (For > SpinPolarized=T) > > ################ > EggboxScale 1 eV # Default value > ################ > > ##################### > #Eigenvalue problems# > ##################### > > MD.TypeOfRun CG # Default value > MD.VariableCell T # Default value > (First set it to F, then you may want to set it to T!) > MD.NumCGsteps 300 > MD.MaxCGDispl 0.2 Bohr # Default value > MD.PreconditionVariableCell 5.0 Ang > MD.MaxForceTol 0.01 eV/Ang # Default value > > ################ > #Output options# > ################ > #WriteCoorStep T # Writes coordinates > to standard output. > WriteMDhistory T # Writes .MD and .MDE > files for making animations. > #WriteForces T # Writes forces to > standard output. > WriteDM T # Writes density > matrix to .DM file. > WriteEigenvalues F # Writes the > eigenvalues for the sampling k points to .EIG file. > WriteMDXmol T # Creates a .ANI file > for making animations directly with XMOL. > WriteCoorXmol T # Writes a .xyz file > readable by XMOL. > WriteCoorCerius T # Writes a .xtl > file readable by CERIUS. > > ################ > WriteDenchar T # Writes the .PLD and > .DIM files to be used with DENCHAR tool. > ################ > > > #################### > UseSaveData T > DM.UseSaveDM T # Use the .DM file from a coarser kpoint > calculation to obtain PDOS for a denser kgrid in a second step. > ON.UseSaveLWF T > MD.UseSaveXV T > MD.UseSaveCG T > %include POSITIONS.fdf > >
