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Negative charge Nd ions within DFT+U calculation Date: 2021/01/13 08:22 Name: Aleksey Dear developers and users of OpenMX! I need your help. I started study NdFeO3 perovskite with standart DFT within open-core and full pseupotentials for Nd. In this cases I obtained correct results. Next step is study this system within Hubbard model. My input see below (with links on out-file and stdout flow file). Hubbard's values uses from literature. Is problem in my input or is this possible bug in OpenMX? System.CurrrentDirectory ./ System.Name NdFeO3 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (1-3) DATA.PATH /home/nano/.OpenMX/DFT_DATA13 Species.Number 3 <Definition.of.Atomic.Species Fe Fe6.0S-s2p2d2f1 Fe_PBE13S Nd Nd8.0-s2p2d2f2 Nd_PBE13 O O5.0-s2p2d1 O_PBE13 Definition.of.Atomic.Species> <Hubbard.U.Values Fe 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 5.8 2d 5.8 1f 0.0 Nd 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 6.3 2f 6.3 O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 Hubbard.U.Values> Atoms.UnitVectors.Unit ANG <Atoms.UnitVectors 5.58870000000000 0.00000000000000 0.00000000000000 0.00000000000000 7.76190000000000 0.00000000000000 0.00000000000000 0.00000000000000 5.44890000000000 Atoms.UnitVectors> Atoms.Number 20 Atoms.SpeciesAndCoordinates.Unit FRAC <Atoms.SpeciesAndCoordinates 1 Fe 0.04907000000000 0.25000000000000 0.98912000000000 8.0 6.0 ON 2 Fe 0.95093000000000 0.75000000000000 0.01088000000000 8.0 6.0 ON 3 Fe 0.45093000000000 0.75000000000000 0.48912000000000 8.0 6.0 ON 4 Fe 0.54907000000000 0.25000000000000 0.51088000000000 8.0 6.0 ON 5 Nd 0.00000000000000 0.00000000000000 0.50000000000000 8.0 6.0 ON 6 Nd 0.50000000000000 0.00000000000000 0.00000000000000 8.0 6.0 ON 7 Nd 0.00000000000000 0.50000000000000 0.50000000000000 8.0 6.0 ON 8 Nd 0.50000000000000 0.50000000000000 0.00000000000000 8.0 6.0 ON 9 O 0.47600000000000 0.25000000000000 0.08660000000000 3.0 3.0 ON 10 O 0.52400000000000 0.75000000000000 0.91340000000000 3.0 3.0 ON 11 O 0.02400000000000 0.75000000000000 0.58660000000000 3.0 3.0 ON 12 O 0.97600000000000 0.25000000000000 0.41340000000000 3.0 3.0 ON 13 O 0.70510000000000 0.95410000000000 0.29550000000000 3.0 3.0 ON 14 O 0.29490000000000 0.04590000000000 0.70450000000000 3.0 3.0 ON 15 O 0.79490000000000 0.04590000000000 0.79550000000000 3.0 3.0 ON 16 O 0.20510000000000 0.95410000000000 0.20450000000000 3.0 3.0 ON 17 O 0.29490000000000 0.45410000000000 0.70450000000000 3.0 3.0 ON 18 O 0.70510000000000 0.54590000000000 0.29550000000000 3.0 3.0 ON 19 O 0.20510000000000 0.54590000000000 0.20450000000000 3.0 3.0 ON 20 O 0.79490000000000 0.45410000000000 0.79550000000000 3.0 3.0 ON Atoms.SpeciesAndCoordinates> scf.XcType LSDA-PW scf.SpinPolarization ON scf.Hubbard.U ON scf.Hubbard.Occupation DUAL scf.SpinOrbit.Coupling OFF scf.ElectronicTemperature 300.0 #scf.energycutoff 150 scf.Ngrid 42 57 40 scf.maxIter 200 scf.EigenvalueSolver BAND scf.Kgrid 5 3 5 scf.Generation.Kpoint REGULAR scf.Mixing.Type RMM-DIIS scf.lapack.dste DSTEVX scf.eigen.lib LAPACK scf.ProExpn.VNA ON scf.Init.Mixing.Weight 0.060 scf.Min.Mixing.Weight 0.030 scf.Max.Mixing.Weight 0.100 scf.Mixing.History 30 scf.Mixing.StartPulay 30 scf.Mixing.EveryPulay 1 #scf.Kerker.factor 10 scf.criterion 7.35E-7 scf.restart OFF Links: Input -- https://yadi.sk/d/4QCch4r5VtG-9A Output -- https://yadi.sk/d/UkJnPNBv49C4-g Stdout -- https://yadi.sk/d/sbBTg_A6aM8f_g

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Re: Negative charge Nd ions within DFT+U calculation ( No.1 ) Date: 2021/02/19 15:00 Name: Jhon W. Gonzalez Hi Aleksey, I think your problem is the assignment of U-Hubbard to the Fe-2d and Nd-2f orbitals. Try making them zero. Look at the discussion in http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2228 Regards, JW

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