Negative charge Nd ions within DFT+U calculation

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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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