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converged structures Date: 2020/07/24 01:38 Name: Elie Moujaes Dear all I am a new user to OpenMX. I have two questions : 1) I am have relaxed an NiO structure using the RF scheme. It went fine and the relaxed atomic positions are (in angstroms): Ni 0.74149 0.77020 0.22817 -0.000181518815361 -0.000226570321314 0.000247195636509 Ni 2.21949 2.26073 0.28733 -0.000244385568172 0.000116824667496 -0.000221006662608 O 2.45844 0.39774 -0.19814 -0.000043777735287 -0.000082285656731 0.000044088311607 O 1.69656 1.73548 3.40148 0.000005078942934 0.000025189669646 -0.000055359732242 However when i ran an scf calculation with the new atomic positions, the forces were high, namely: 1 Ni 0.74149 0.77020 0.22817 -0.758012495027 -0.757585795749 -0.760117130739 2 Ni 2.21949 2.26073 0.28733 -0.502903869327 -0.502179606284 -0.504912917322 3 O 2.45844 0.39774 -0.19814 -0.016542572868 -0.016407886021 -0.014922802074 4 O 1.69656 1.73548 3.40148 -0.003859345506 -0.003836669998 -0.000980540614 What could have gone wrong? Regards

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Re: converged structures ( No.1 ) Date: 2020/07/24 10:36 Name: T. Ozaki Hi, Could you show us your input files for the first and second calculations? Regards, TO Re: converged structures ( No.2 ) Date: 2020/07/25 02:04 Name: Elie Moujaes Dear Professor Ozaki, Thanks for your reply: The input for MD calculations is : System.Name NiO-bulk-rel level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) DATA.PATH /home/eamoujaes/openmx3.9/DFT_DATA19 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Ni Ni6.0S-s2p2d2f1 Ni_CA19S O O5.0-s2p2d1 O_CA19 Definition.of.Atomic.Species> #Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU <Atoms.SpeciesAndCoordinates 1 Ni 0.0 0.0 0.0 10.0 6.0 on 2 Ni 3.94955 3.94955 0.0 6.0 10.0 on 3 O 3.94955 0.0 0.0 3.0 3.0 on 4 O 3.94955 3.94955 3.94955 3.0 3.0 on Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU # Ang|AU <Atoms.UnitVectors 7.89910 3.94955 3.94955 3.94955 7.89910 3.94955 3.94955 3.94955 7.89910 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|GGA-PBE # DFT+U part # scf.Hubbard.U Off # On|Off, default=off #scf.Hubbard.Occupation dual # onsite|full|dual, default=dual #scf.DFTU.Type 2 # 1:Simplified(Dudarev)|2:General, default=1 #scf.dc.Type cFLL # sFLL|sAMF|cFLL|cAMF, default=sFLL scf.Slater.Ratio 0.625 # default=0.625 scf.Yukawa off # default=off ############## scf.SpinPolarization On # On|Off scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 130.0 # default=150 (Ry) scf.maxIter 800 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 5 5 5 # means 4x4x4 scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulay . . . . For the scf of the relaxed structure (i took the coordinates from the xyz produced with forces being almos 0): File Name # System.CurrrentDirectory /fefs1/physics/eamoujaes/NiO/AFMII/bulk/ # default=./ System.Name NiO-bulk-scf level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) DATA.PATH /home/eamoujaes/openmx3.9/DFT_DATA19 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Ni Ni6.0S-s2p2d2f1 Ni_CA19S O O5.0-s2p2d1 O_CA19 Definition.of.Atomic.Species> #Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Ni 0.74149 0.77020 0.22817 10 6 0n 2 Ni 2.21949 2.26073 0.28733 6 10 on 3 O 2.45844 0.39774 -0.19814 3.0 3.0 on 4 O 1.69656 1.73548 3.40148 3.0 3.0 on Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU # Ang|AU <Atoms.UnitVectors 7.89910 3.94955 3.94955 3.94955 7.89910 3.94955 3.94955 3.94955 7.89910 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|GGA-PBE # DFT+U part # scf.Hubbard.U Off # On|Off, default=off #scf.Hubbard.Occupation dual # onsite|full|dual, default=dual #scf.DFTU.Type 2 # 1:Simplified(Dudarev)|2:General, default=1 #scf.dc.Type cFLL # sFLL|sAMF|cFLL|cAMF, default=sFLL scf.Slater.Ratio 0.625 # default=0.625 scf.Yukawa off # default=off ############## scf.SpinPolarization On # On|Off scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 130.0 # default=150 (Ry) scf.maxIter 800 # default=40 . . . Regards

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