Dear all,
I am performing a CG minimization on a system including crystalline MnO2, water
molecules and some ions. Hamiltonian and DM SCFs fluctuate and do not reach to
convergence even after 1000 cycles. The following lines are the last data of
SCF:
iscf Eharris(eV) E_KS(eV) FreeEng(eV)
dDmax Ef(eV) dHmax(eV)
scf: 950 -22565.025077 -22565.008947 -22565.088813 0.014253
-3.442242 0.309751
scf: 951 -22564.936064 -22564.966551 -22565.045289 0.041118
-3.439523 0.321658
scf: 952 -22565.066342 -22565.010176 -22565.090086 0.042206
-3.442331 0.312664
scf: 953 -22564.994798 -22565.002302 -22565.081930 0.006997
-3.441651 0.306197
scf: 954 -22565.005757 -22565.003996 -22565.083688 0.002964
-3.441235 0.315209
scf: 955 -22564.972332 -22564.987108 -22565.066251 0.017108
-3.440461 0.309855
scf: 956 -22564.992119 -22564.989601 -22565.068812 0.002125
-3.440842 0.302126
scf: 957 -22564.991105 -22564.990351 -22565.069584 0.000740
-3.440869 0.301788
scf: 958 -22564.959608 -22564.974085 -22565.052928 0.016121
-3.440149 0.306468
scf: 959 -22565.034494 -22565.001576 -22565.081192 0.027232
-3.441732 0.322683
scf: 960 -22564.958112 -22564.977835 -22565.056755 0.023651
-3.440363 0.319869
scf: 961 -22564.997641 -22564.987428 -22565.066591 0.009500
-3.441104 0.312262
scf: 962 -22565.007516 -22564.997169 -22565.076628 0.009223
-3.441763 0.313261
scf: 963 -22564.965218 -22564.980296 -22565.059287 0.016069
-3.440845 0.314538
scf: 964 -22564.960454 -22564.970095 -22565.048902 0.008757
-3.439469 0.305658
scf: 965 -22564.903691 -22564.932647 -22565.011680 0.035919
-3.436966 0.333840
scf: 966 -22564.911406 -22564.921856 -22565.001265 0.008670
-3.435489 0.353532
scf: 967 -22564.990796 -22564.953151 -22565.031979 0.031034
-3.437576 0.320910
scf: 968 -22565.046662 -22564.995152 -22565.074546 0.037049
-3.441328 0.306898
scf: 969 -22565.009612 -22565.002222 -22565.081855 0.006791
-3.441774 0.303898
scf: 970 -22564.976897 -22564.988999 -22565.068205 0.012972
-3.441019 0.317293
scf: 971 -22564.902131 -22564.937625 -22565.016587 0.048018
-3.436906 0.330211
scf: 972 -22564.942063 -22564.939815 -22565.018759 0.002782
-3.436922 0.330206
scf: 973 -22564.944866 -22564.942322 -22565.021224 0.002372
-3.437054 0.331464
scf: 974 -22565.088446 -22565.003894 -22565.083573 0.057236
-3.441906 0.325107
scf: 975 -22564.960451 -22564.980299 -22565.059274 0.022914
-3.440415 0.322161
scf: 976 -22565.001619 -22564.990602 -22565.069849 0.009976
-3.441156 0.323880
scf: 977 -22564.969145 -22564.979324 -22565.058243 0.012357
-3.440425 0.302590
scf: 978 -22565.008672 -22564.993260 -22565.072563 0.014445
-3.440940 0.307551
scf: 979 -22564.965002 -22564.978466 -22565.057389 0.015265
-3.440555 0.322577
scf: 980 -22565.025615 -22565.000379 -22565.079959 0.021918 -3.441948
0.308170
scf: 981 -22564.972247 -22564.985715 -22565.064870 0.012616
-3.440477 0.297957
scf: 982 -22564.990618 -22564.988162 -22565.067344 0.001870
-3.441124 0.306794
scf: 983 -22564.915103 -22564.945166 -22565.023874 0.043044
-3.438259 0.320093
scf: 984 -22564.963869 -22564.954128 -22565.032836 0.010513
-3.438195 0.317144
scf: 985 -22564.933468 -22564.943363 -22565.022130 0.011246
-3.437756 0.318064
scf: 986 -22565.043810 -22564.987192 -22565.066341 0.042825
-3.441005 0.313746
scf: 987 -22564.996403 -22564.991733 -22565.071007 0.004264
-3.441306 0.317285
scf: 988 -22564.985468 -22564.988573 -22565.067761 0.002804
-3.441060 0.316446
scf: 989 -22565.007547 -22564.997737 -22565.077212 0.009373
-3.441471 0.324704
scf: 990 -22564.980270 -22564.988707 -22565.067904 0.009150
-3.441178 0.320445
scf: 991 -22564.930727 -22564.955907 -22565.034577 0.032878
-3.438979 0.328029
scf: 992 -22565.046976 -22564.995838 -22565.075261 0.040074
-3.441488 0.311830
scf: 993 -22565.005226 -22565.000471 -22565.080037 0.003975
-3.441976 0.320987
scf: 994 -22564.985557 -22564.992885 -22565.072234 0.005416
-3.440806 0.331386
scf: 995 -22564.959305 -22564.974730 -22565.053608 0.019223
-3.440240 0.316433
scf: 996 -22565.053339 -22565.009908 -22565.089822 0.034071
-3.442370 0.323998
scf: 997 -22564.914428 -22564.950481 -22565.029230 0.057301
-3.437988 0.329147
scf: 998 -22565.019001 -22564.981503 -22565.060526 0.030222
-3.440599 0.334699
scf: 999 -22565.016264 -22564.997946 -22565.077460 0.016519
-3.441602 0.323128
scf: 1000 -22564.979940 -22564.988456 -22565.067639 0.011168
-3.441542 0.314338
I changed the values of MeshCutoff, SCF.Mixer.Weight and SCF.Mixer.History
several times, but the problem did not solved. This is my .fdf file information:
SystemName small
SystemLabel small
NumberOfAtoms 86
NumberOfSpecies 6
%block Chemical_Species_label
1 25 Mn
2 1 H
3 19 K
4 8 O
5 16 S
6 30 Zn
%endblock Chemical_Species_label
PAO.BasisType split
PAO.BasisSize SZP
PAO.EnergyShift 0.02 Ry
MeshCutoff 200 Ry
kgrid.Cutoff 3.655 Ang # half of the smallest lattice vector
SCF.Mix Hamiltonian
SCF.Mixer.Method Pulay
MaxSCFIterations 1000
SCF.H.Tolerance 2.d-3 eV
SCF.Mixer.Weight 0.001
SCF.Mixer.History 5
ElectronicTemperature 300 K
Spin polarized
XC.Functional GGA
XC.Authors PBE
MD.TypeOfRun CG
MD.Steps 200
MD.MaxDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.VariableCell
%block Geometry.Constraints
atom from 1 to 4
%endblock Geometry.Constraints
#Use.Blocked.WriteMat
WarningMinimumAtomicDistance 0.49 Ang
LongOutput true
WriteKpoints
WriteKbands
WriteBands
WriteCoorStep
WriteForces
WriteEigenvalues
WriteWaveFunctions
WriteMullikenPop 1
WriteOrbMom
COOP.Write
WriteMDHistory
WriteCoorXmol
WriteMDXmol
WriteCoorStep
Write.DM
Write.H
SaveHS
SaveElectrostaticPotential
SaveTotalPotential
SaveTotalCharge
%block LatticeParameters
11.64 14 7.31 90 90 120
%endblock LatticeParameters
AtomicCoordinatesFormat Ang
AtomCoorFormatOut Ang
Could you please give me any idea about this issue? Thank you so much.
Best regards,
Mina
