I am optimizing Ni_CuWO4/gC3N4 system but the calculation
terminated showing the error SCF did not converge after the maximum number
of steps. As per the suggestion given by Prof. Nick in the forum, I have
played with the mixing weight. Initially, I kept mixing weight at 0.05 and
then gradually decreased up to 0.005. Also, I have checked with 0.1.
Kindly suggest to me how to solve this issue. The input is given below for
your reference.
Thanking you
with regards
Jyotirmoy
# System Descriptor
SystemName Au-m-GGA
SystemLabel Au-m-GGA
NumberOfAtoms 64
NumberOfSpecies 6
%block Chemical_Species_Label
1 6 C
2 7 N
3 8 O
4 28 Ni
5 29 Cu
6 74 W
%endblock Chemical_Species_Label
%block PAO.BasisSizes
C DZP
N DZP
O DZP
Ni DZP
Cu DZP
W DZP
%endblock PAO.BasisSizes
AtomicCoordinatesFormat Ang
AtomicCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
6.1181 0.2377 8.9015 1 C
14.0667 0.2266 8.9379 1 C
8.5620 0.2227 9.8949 2 N
16.6416 0.2593 9.5216 2 N
4.7633 0.2686 8.4995 2 N
12.6415 0.2331 8.7549 2 N
7.8646 1.3452 9.6715 1 C
15.8991 1.3550 9.4135 1 C
6.5377 1.3437 9.5268 2 N
14.5631 1.3590 9.4256 2 N
2.8185 1.4865 9.2632 2 N
10.6990 1.4556 9.5692 2 N
3.9955 1.4942 8.6207 1 C
11.8798 1.4554 8.9112 1 C
2.0582 2.5677 8.9699 1 C
9.9427 2.5337 9.2359 1 C
4.5645 2.5679 8.0819 2 N
12.4332 2.5358 8.3880 2 N
8.5324 2.5453 9.4850 2 N
16.5545 2.5725 9.2130 2 N
3.8523 3.6750 8.3137 1 C
11.7238 3.6485 8.5906 1 C
2.5330 3.6915 8.4518 2 N
10.3940 3.6484 8.6732 2 N
6.6399 3.7903 8.6184 2 N
14.5366 3.7629 8.6102 2 N
7.7725 3.7751 9.3234 1 C
15.7790 3.7873 9.1163 1 C
7.1860 3.4905 12.1308 3 O
12.5170 3.4736 12.1603 3 O
17.8287 3.3294 11.8556 3 O
4.7235 3.4211 11.0232 3 O
10.1279 3.6009 11.4827 3 O
15.3016 3.5078 11.5531 3 O
3.5314 4.0003 12.2647 6 W
8.8020 4.1758 12.5571 6 W
14.0880 4.0945 12.7350 6 W
5.7370 2.1356 12.0801 5 Cu
16.3440 2.1376 12.3887 5 Cu
3.9125 1.1743 12.1378 3 O
9.1847 1.3617 12.5343 3 O
14.4883 1.2723 12.6153 3 O
6.3382 1.0687 13.5843 3 O
11.7842 1.0491 13.7621 3 O
17.0620 0.8026 13.5558 3 O
3.9419 3.5444 13.9598 3 O
9.1980 3.7155 14.2521 3 O
14.4497 3.6325 14.4455 3 O
6.3955 3.4453 15.3869 3 O
11.7086 3.4316 15.5716 3 O
17.1209 3.2374 15.3809 3 O
6.7890 0.6192 15.2771 6 W
12.1170 0.6076 15.4809 6 W
17.4962 0.4177 15.2683 6 W
4.6283 2.4363 15.3917 5 Cu
15.2799 2.3537 15.6275 5 Cu
5.6302 1.2253 16.5228 3 O
10.8726 1.2066 16.6388 3 O
16.3371 1.0134 16.5152 3 O
3.2299 1.0492 15.5874 3 O
8.4222 1.2208 15.6806 3 O
13.7330 1.2036 15.9717 3 O
9.9109 2.4789 15.5498 4 Ni
11.0499 2.1820 12.3846 4 Ni
%endblock AtomicCoordinatesAndAtomicSpecies
LatticeConstant 1.00 Ang
%block LatticeVectors
15.9064 0.0000 0.0000
-0.2517 4.6287 0.0000
4.1859 -0.3183 22.8650
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
3 0 0 0.0
0 3 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
SpinPolarized .true.
MeshCutoff 300. Ry
MaxSCFIterations 300
DM.MixingWeight 0.05
DM.Tolerance 5.d-5
DM.NumberPulay 5
SolutionMethod diagon
ElectronicTemperature 300 K
MD.TypeOfRun cg
MD.VariableCell .true.
MD.NumCGsteps 800
MD.MaxForceTol 0.01 eV/Ang
WriteCoorInitial
WriteCoorStep
WriteCoorXmol .true.
WriteKpoints .true.
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
WriteMullikenPop 1
WriteMDCoorXmol .false.
WriteMDhistory .false.
DM.UseSaveDM
MD.UseSaveXV .true.
SaveRho
SaveDeltaRho
SaveElectrostaticPotential .true.
WriteSiestaDim .true.
Jyotirmoy Deb
Senior Project Associate
Advanced Computation and Data Science Division (ACDSD)
CSIR-North East Institute of Science & Technology, Jorhat-785006, Assam,
India.
&
Ex-DST-INSPIRE Senior Research Fellow
Department of Physics
Assam University, Silchar-788011, Assam, India.
Ph. No: +919435589869/+917002140643
Email: deb.jyotirmo...@gmail.com
Webpage:
https://urldefense.com/v3/__https://sites.google.com/view/jyotirmoy-dft-phy/home__;!!D9dNQwwGXtA!QsrHFZMMJZrGO38JvPI0lXUSBnv2BpPdfXpL97sSzimCBFhSVPw8gdvXM2QgCzvidySJ03USY9VhtEnKX1sWJTdX$
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
