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SCF Convergence Error for Antiferromagnetic Nd2CuO4
Date: 2018/04/06 00:07
Name: Reza

Hi
In experimental data, Nd2CuO4 has a noncollinear antiferromagnetic order for both Nd and Cu electron spins. I have started collinear one with hubbard U for f and d orbitals of Nd, and d orbital of Cu.Unfortunately, despite high smearing temerature of 1500K, low mixing, and high history, the dUele is fluctuating. Anybody has any experience?

# File Name

System.CurrrentDirectory ./
System.Name Nd2CuO4
level.of.stdout 1
level.of.fileout 1
DATA.PATH /root/openmx3.8/DFT_DATA13


# Definition of Atomic Species


Species.Number 3

<Definition.of.Atomic.Species
Nd Nd8.0_OC-s3p3d2f2 Nd_CA13_OC
Cu Cu6.0S-s3p3d2 Cu_CA13S
O O5.0-s2p2 O_CA13
Definition.of.Atomic.Species>

<Hubbard.U.values
Nd 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 3p 0.0 1d 3.0 2d 3.0 1f 6.0 2f 6.0
Cu 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 3p 0.0 1d 3.0 2d 3.0
O 1s 0.0 2s 0.0 1p 0.0 2p 0.0
Hubbard.U.values>

# Atoms

Atoms.Number 14
Atoms.SpeciesAndCoordinates.Unit Frac

<Atoms.SpeciesAndCoordinates
1 O -0.4999999999999999 0.5000000000000001 -0.3152105000000001 3.0 3.0 on
2 O 0.0000000000000001 1.0000000000000000 0.1847895000000000 3.0 3.0 on
3 O 0.5000000000000000 0.5000000000000001 0.3152105000000001 3.0 3.0 on
4 O 1.0000000000000000 1.0000000000000002 0.8152105000000002 3.0 3.0 on
5 O 0.0000000000000000 0.5000000000000001 0.0000000000000000 3.0 3.0 on
6 O 0.5000000000000001 1.0000000000000002 0.5000000000000000 3.0 3.0 on
7 O -0.5000000000000000 0.0000000000000000 0.0000000000000000 3.0 3.0 on
8 O 0.0000000000000000 0.5000000000000001 0.5000000000000000 3.0 3.0 on
9 Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.0 4.0 on
10 Cu 0.5000000000000001 0.5000000000000001 0.5000000000000000 4.0 7.0 on
11 Nd -0.4999999999999999 0.5000000000000001 -0.1379140000000001 8.0 3.0 on
12 Nd 0.0000000000000001 1.0000000000000002 0.362086000000000 3.0 8.0 on
13 Nd 0.5000000000000000 0.5000000000000001 0.1379140000000001 8.0 3.0 on
14 Nd 1.0000000000000000 1.0000000000000000 0.6379140000000000 3.0 8.0 on
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang

<Atoms.UnitVectors
3.760788174999998 0.000000000000000 0.000000000000000
0.000000000000000 3.760788174999998 0.000000000000000
0.000000000000000 -0.000000000000001 12.979440262756935
Atoms.UnitVectors>

# SCF or Electronic System

scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.Hubbard.U on # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=onsite
scf.ElectronicTemperature 1500.0 # default=300 (K)
scf.energycutoff 500.0 # default=150 (Ry)
scf.maxIter 2000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 9 9 3 # means n1 x n2 x n3
scf.ProExpn.VNA off # default=on
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 40 # default=6
scf.Mixing.EveryPulay 10 # default=5
scf.Mixing.Control.Temp off # default=off
scf.criterion 1.0e-4 # default=1.0e-6 (Hartree)
scf.restart on
dos.fileout on
dos.erange -10 20
dos.kgrid 15 15 5
================================================================
dUele:

<DFT> Uele = -77.749094216119 dUele = 1.000000000000
<DFT> Uele = -77.739421178991 dUele = 0.009673037128
<DFT> Uele = -76.826794150181 dUele = 0.912627028810
<DFT> Uele = -76.272682540494 dUele = 0.554111609687
<DFT> Uele = -75.950591262062 dUele = 0.322091278432
<DFT> Uele = -75.785715573006 dUele = 0.164875689056
<DFT> Uele = -75.729601874031 dUele = 0.056113698974
<DFT> Uele = -75.738863175975 dUele = 0.009261301944
<DFT> Uele = -75.810734085959 dUele = 0.071870909984
<DFT> Uele = -75.928572978459 dUele = 0.117838892500
<DFT> Uele = -75.996850815752 dUele = 0.068277837293
<DFT> Uele = -76.033365581760 dUele = 0.036514766008
<DFT> Uele = -76.052221577686 dUele = 0.018855995927
<DFT> Uele = -76.061799813841 dUele = 0.009578236155
<DFT> Uele = -76.066626564984 dUele = 0.004826751142
<DFT> Uele = -76.070610485786 dUele = 0.003983920802
<DFT> Uele = -76.074610543053 dUele = 0.004000057268
<DFT> Uele = -76.078626766745 dUele = 0.004016223692
<DFT> Uele = -76.082659186901 dUele = 0.004032420155
<DFT> Uele = -76.086707833640 dUele = 0.004048646739
<DFT> Uele = -85.001948307638 dUele = 8.915240473998
<DFT> Uele = -85.005756407346 dUele = 0.003808099708
<DFT> Uele = -88.229964333104 dUele = 3.224207925759
<DFT> Uele = -89.825248988176 dUele = 1.595284655072
<DFT> Uele = -90.621968523184 dUele = 0.796719535008
<DFT> Uele = -91.020379117435 dUele = 0.398410594250
<DFT> Uele = -91.219624983143 dUele = 0.199245865709
<DFT> Uele = -91.319261265451 dUele = 0.099636282308
<DFT> Uele = -91.369083140618 dUele = 0.049821875167
<DFT> Uele = -91.408454341809 dUele = 0.039371201191
<DFT> Uele = -91.447877777568 dUele = 0.039423435760
<DFT> Uele = -91.487353348044 dUele = 0.039475570475
<DFT> Uele = -91.526881147216 dUele = 0.039527799172
<DFT> Uele = -91.566461204049 dUele = 0.039580056833
<DFT> Uele = -91.606093547166 dUele = 0.039632343117
<DFT> Uele = -91.645778268732 dUele = 0.039684721565
<DFT> Uele = -91.685515268993 dUele = 0.039737000261
<DFT> Uele = -91.725304639263 dUele = 0.039789370269
<DFT> Uele = -91.765146470806 dUele = 0.039841831543
<DFT> Uele = -91.805040727594 dUele = 0.039894256788
<DFT> Uele = -91.844987370093 dUele = 0.039946642499
<DFT> Uele = -81.857263869901 dUele = 9.987723500191
<DFT> Uele = -79.241981424406 dUele = 2.615282445496
<DFT> Uele = -80.423013045909 dUele = 1.181031621503
<DFT> Uele = -101.575339345397 dUele = 21.152326299488
<DFT> Uele = -101.221164943244 dUele = 0.354174402153
<DFT> Uele = -102.696361227283 dUele = 1.475196284039
<DFT> Uele = -101.539285283718 dUele = 1.157075943565
<DFT> Uele = -103.389014640173 dUele = 1.849729356455
<DFT> Uele = -102.645461330750 dUele = 0.743553309424
<DFT> Uele = -102.241293792223 dUele = 0.404167538527
<DFT> Uele = -101.815149817475 dUele = 0.426143974748
<DFT> Uele = -101.269653370938 dUele = 0.545496446537
<DFT> Uele = -100.667900619186 dUele = 0.601752751752
<DFT> Uele = -100.698508266828 dUele = 0.030607647642

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