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[求助]
Siesta 无法收敛
求助各位:
Siesta进行计算时,无法收敛,求助各位相互交流。
SCF did not converge in the maximum number of steps.
Input 文件是:
SystemName P39CoFe2O4FCoCFO_optmise02_100OOlq
SystemLabel P39CoFe2O4FCoCFO_optmise02_100OOlq
XC.functional GGA
XC.authors PBE
DM.Tolerance 1e-5
SpinPolarized .true.
NumberOfAtoms 235
NumberOfSpecies 5
%block Chemical_Species_label
1 27 Co
2 26 Fe
3 8 O1
4 8 O2
5 1 H
%endblock Chemical_Species_label
LatticeConstant 1.0 Ang
%block LatticeVectors
17.3679008484 0.0000000000 0.0000000000
0.0000000000 17.3679008484 0.0000000000
0.0000000000 0.0000000000 23.6839008331
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
4.341975212 4.341975212 0.999934316 1
0.000000000 0.000000000 0.999934316 1
13.025925636 4.341975212 0.999934316 1
8.683950424 0.000000000 0.999934316 1
4.341975212 13.025925636 0.999934316 1
0.000000000 8.683950424 0.999934316 1
13.025925636 13.025925636 0.999934316 1
8.683950424 8.683950424 0.999934316 1
0.996049106 3.345926285 1.996079087 3
3.345926285 0.996049106 1.996079087 3
5.338024616 7.687901020 1.996079087 3
7.687901020 5.338024616 1.996079087 3
9.679999352 3.345926285 1.996079087 3
12.029876709 0.996049106 1.996079087 3
14.021974564 7.687901020 1.996079087 3
16.371852875 5.338024616 1.996079087 3
0.996049106 12.029876709 1.996079087 3
3.345926285 9.679999352 1.996079087 3
5.338024616 16.371852875 1.996079087 3
7.687901020 14.021974564 1.996079087 3
9.679999352 12.029876709 1.996079087 3
12.029876709 9.679999352 1.996079087 3
14.021974564 16.371852875 1.996079087 3
16.371852875 14.021974564 1.996079087 3
7.598456383 3.256481409 2.085604191 2
5.427469254 1.085493803 2.085604191 2
1.085493803 5.427469254 2.085604191 2
3.256481409 7.598456383 2.085604191 2
16.282407761 3.256481409 2.085604191 2
14.111419678 1.085493803 2.085604191 2
9.769444466 5.427469254 2.085604191 2
11.940431595 7.598456383 2.085604191 2
7.598456383 11.940431595 2.085604191 2
5.427469254 9.769444466 2.085604191 2
1.085493803 14.111419678 2.085604191 2
3.256481409 16.282407761 2.085604191 2
16.282407761 11.940431595 2.085604191 2
14.111419678 9.769444466 2.085604191 2
9.769444466 14.111419678 2.085604191 2
11.940431595 16.282407761 2.085604191 2
1.174938440 7.509012222 2.174892664 3
3.167036533 5.516913414 2.174892664 3
7.509012222 1.174938440 2.174892664 3
5.516913414 3.167036533 2.174892664 3
9.858889580 7.509012222 2.174892664 3
11.850986481 5.516913414 2.174892664 3
16.192962646 1.174938440 2.174892664 3
14.200864792 3.167036533 2.174892664 3
1.174938440 16.192962646 2.174892664 3
3.167036533 14.200864792 2.174892664 3
7.509012222 9.858889580 2.174892664 3
5.516913414 11.850986481 2.174892664 3
9.858889580 16.192962646 2.174892664 3
11.850986481 14.200864792 2.174892664 3
16.192962646 9.858889580 2.174892664 3
14.200864792 11.850986481 2.174892664 3
2.170987606 2.170987606 3.171037436 1
6.512962818 6.512962818 3.171037436 1
10.854938507 2.170987606 3.171037436 1
15.196912766 6.512962818 3.171037436 1
2.170987606 10.854938507 3.171037436 1
6.512962818 15.196912766 3.171037436 1
10.854938507 10.854938507 3.171037436 1
15.196912766 15.196912766 3.171037436 1
5.516913414 1.174938440 4.166945457 3
7.509012222 3.167036533 4.166945457 3
3.167036533 7.509012222 4.166945457 3
1.174938440 5.516913414 4.166945457 3
14.200864792 1.174938440 4.166945457 3
16.192962646 3.167036533 4.166945457 3
11.850986481 7.509012222 4.166945457 3
9.858889580 5.516913414 4.166945457 3
5.516913414 9.858889580 4.166945457 3
7.509012222 11.850986481 4.166945457 3
3.167036533 16.192962646 4.166945457 3
1.174938440 14.200864792 4.166945457 3
14.200864792 9.858889580 4.166945457 3
16.192962646 11.850986481 4.166945457 3
11.850986481 16.192962646 4.166945457 3
9.858889580 14.200864792 4.166945457 3
3.256481409 5.427469254 4.256470680 2
1.085493803 7.598456383 4.256470680 2
5.427469254 3.256481409 4.256470680 2
7.598456383 1.085493803 4.256470680 2
11.940431595 5.427469254 4.256470680 2
9.769444466 7.598456383 4.256470680 2
14.111419678 3.256481409 4.256470680 2
16.282407761 1.085493803 4.256470680 2
3.256481409 14.111419678 4.256470680 2
1.085493803 16.282407761 4.256470680 2
5.427469254 11.940431595 4.256470680 2
7.598456383 9.769444466 4.256470680 2
11.940431595 14.111419678 4.256470680 2
9.769444466 16.282407761 4.256470680 2
14.111419678 11.940431595 4.256470680 2
16.282407761 9.769444466 4.256470680 2
5.338024616 5.338024616 4.345995903 3
7.687901020 7.687901020 4.345995903 3
0.996049106 0.996049106 4.345995903 3
3.345926285 3.345926285 4.345995903 3
14.021974564 5.338024616 4.345995903 3
16.371852875 7.687901020 4.345995903 3
9.679999352 0.996049106 4.345995903 3
12.029876709 3.345926285 4.345995903 3
5.338024616 14.021974564 4.345995903 3
7.687901020 16.371852875 4.345995903 3
0.996049106 9.679999352 4.345995903 3
3.345926285 12.029876709 4.345995903 3
14.021974564 14.021974564 4.345995903 3
16.371852875 16.371852875 4.345995903 3
9.679999352 9.679999352 4.345995903 3
12.029876709 12.029876709 4.345995903 3
0.000000000 4.341975212 5.341903687 1
4.341975212 0.000000000 5.341903687 1
8.683950424 4.341975212 5.341903687 1
13.025925636 0.000000000 5.341903687 1
0.000000000 13.025925636 5.341903687 1
4.341975212 8.683950424 5.341903687 1
8.683950424 13.025925636 5.341903687 1
13.025925636 8.683950424 5.341903687 1
7.687901020 0.996049106 6.338048935 3
5.338024616 3.345926285 6.338048935 3
3.345926285 5.338024616 6.338048935 3
0.996049106 7.687901020 6.338048935 3
16.371852875 0.996049106 6.338048935 3
14.021974564 3.345926285 6.338048935 3
12.029876709 5.338024616 6.338048935 3
9.679999352 7.687901020 6.338048935 3
7.687901020 9.679999352 6.338048935 3
5.338024616 12.029876709 6.338048935 3
3.345926285 14.021974564 6.338048935 3
0.996049106 16.371852875 6.338048935 3
16.371852875 9.679999352 6.338048935 3
14.021974564 12.029876709 6.338048935 3
12.029876709 14.021974564 6.338048935 3
9.679999352 16.371852875 6.338048935 3
1.085493803 1.085493803 6.427337170 2
3.256481409 3.256481409 6.427337170 2
7.598456383 7.598456383 6.427337170 2
5.427469254 5.427469254 6.427337170 2
9.769444466 1.085493803 6.427337170 2
11.940431595 3.256481409 6.427337170 2
16.282407761 7.598456383 6.427337170 2
14.111419678 5.427469254 6.427337170 2
1.085493803 9.769444466 6.427337170 2
3.256481409 11.940431595 6.427337170 2
7.598456383 16.282407761 6.427337170 2
5.427469254 14.111419678 6.427337170 2
9.769444466 9.769444466 6.427337170 2
11.940431595 11.940431595 6.427337170 2
16.282407761 16.282407761 6.427337170 2
14.111419678 14.111419678 6.427337170 2
7.509012222 5.516913414 6.516862392 3
5.516913414 7.509012222 6.516862392 3
1.174938440 3.167036533 6.516862392 3
3.167036533 1.174938440 6.516862392 3
16.192962646 5.516913414 6.516862392 3
14.200864792 7.509012222 6.516862392 3
9.858889580 3.167036533 6.516862392 3
11.850986481 1.174938440 6.516862392 3
7.509012222 14.200864792 6.516862392 3
5.516913414 16.192962646 6.516862392 3
1.174938440 11.850986481 6.516862392 3
3.167036533 9.858889580 6.516862392 3
16.192962646 14.200864792 6.516862392 3
14.200864792 16.192962646 6.516862392 3
9.858889580 11.850986481 6.516862392 3
11.850986481 9.858889580 6.516862392 3
2.170987606 6.512962818 7.513007164 1
6.512962818 2.170987606 7.513007164 1
10.854938507 6.512962818 7.513007164 1
15.196912766 2.170987606 7.513007164 1
2.170987606 15.196912766 7.513007164 1
6.512962818 10.854938507 7.513007164 1
10.854938507 15.196912766 7.513007164 1
15.196912766 10.854938507 7.513007164 1
3.167036533 3.167036533 8.508914948 3
1.174938440 1.174938440 8.508914948 3
5.516913414 5.516913414 8.508914948 3
7.509012222 7.509012222 8.508914948 3
11.850986481 3.167036533 8.508914948 3
9.858889580 1.174938440 8.508914948 3
14.200864792 5.516913414 8.508914948 3
16.192962646 7.509012222 8.508914948 3
3.167036533 11.850986481 8.508914948 3
1.174938440 9.858889580 8.508914948 3
5.516913414 14.200864792 8.508914948 3
7.509012222 16.192962646 8.508914948 3
11.850986481 11.850986481 8.508914948 3
9.858889580 9.858889580 8.508914948 3
14.200864792 14.200864792 8.508914948 3
16.192962646 16.192962646 8.508914948 3
5.427469254 7.598456383 8.598440170 2
7.598456383 5.427469254 8.598440170 2
3.256481409 1.085493803 8.598440170 2
1.085493803 3.256481409 8.598440170 2
14.111419678 7.598456383 8.598440170 2
16.282407761 5.427469254 8.598440170 2
11.940431595 1.085493803 8.598440170 2
9.769444466 3.256481409 8.598440170 2
5.427469254 16.282407761 8.598440170 2
7.598456383 14.111419678 8.598440170 2
3.256481409 9.769444466 8.598440170 2
1.085493803 11.940431595 8.598440170 2
14.111419678 16.282407761 8.598440170 2
16.282407761 14.111419678 8.598440170 2
11.940431595 9.769444466 8.598440170 2
9.769444466 11.940431595 8.598440170 2
3.345926285 7.687901020 8.687965393 3
0.996049106 5.338024616 8.687965393 3
7.687901020 3.345926285 8.687965393 3
5.338024616 0.996049106 8.687965393 3
12.029876709 7.687901020 8.687965393 3
9.679999352 5.338024616 8.687965393 3
16.371852875 3.345926285 8.687965393 3
14.021974564 0.996049106 8.687965393 3
3.345926285 16.371852875 8.687965393 3
0.996049106 14.021974564 8.687965393 3
7.687901020 12.029876709 8.687965393 3
5.338024616 9.679999352 8.687965393 3
12.029876709 16.371852875 8.687965393 3
9.679999352 14.021974564 8.687965393 3
16.371852875 12.029876709 8.687965393 3
14.021974564 9.679999352 8.687965393 3
4.341975212 4.341975212 9.683873177 1
0.000000000 0.000000000 9.683873177 1
13.025925636 4.341975212 9.683873177 1
8.683950424 0.000000000 9.683873177 1
4.341975212 13.025925636 9.683873177 1
0.000000000 8.683950424 9.683873177 1
13.025925636 13.025925636 9.683873177 1
8.683950424 8.683950424 9.683873177 1
8.711391449 8.686382294 11.633769035 4
8.739006996 8.075205803 12.981383324 4
9.453521729 8.629936218 13.624637604 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
position from 1 to 120
%endblock GeometryConstraints
%block kgrid_Monkhorst_Pack
2 0 0 0.
0 2 0 0.
0 0 1 0.
%endblock kgrid_Monkhorst_Pack
%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling
%block ProjectedDensityOfStates
-20.00 0.00 0.10 4002 eV
%endblock ProjectedDensityOfStates
MeshCutoff 200 Ry
SCF.Mixer.History 10
DM.MixingWeight 0.02
SolutionMethod diagon
OccupationFunction MP
ElectronicTemperature 1500 K
%block LDAU.proj
Co 1 # number of shells of projectors
n=3 2 # n, l
3.500 0.000 # U(eV), J(eV)
0.000 0.000 # rc, \omega (if zero default values are taken)
Fe 1 # number of shells of projectors
n=3 2 # n, l
3.500 0.000 # U(eV), J(eV)
0.000 0.000 # rc, \omega (if zero default values are taken)
%endblock LDAU.proj
WriteDM .true.
WriteEigenvalues .false.
DM.UseSaveDM .true.
MD.UseSaveXV .true.
MD.USeSaveCG .true.
PAO.BasisSize DZP
PAO.EnergyShift 0.002 Ry
MD.TypeOfRun CG
MD.VariableCell .false.
MD.ConstantVolume .false.
MD.RelaxCellOnly .false.
MD.MaxForceTol 0.03 eV/Ang
MD.MaxStressTol 0.05 GPa
MD.NumCGsteps 500
MaxSCFIterations 500
SaveRho .true.
WriteCoorXmol .true.
WriteVoronoiPop .true.
WriteMullikenPop 1 |
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