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
