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wode147

新虫 (初入文坛)

应助: 1 (幼儿园)
金币: 5.9
帖子: 22
在线: 6.9小时
虫号: 5269582
注册: 2016-11-22
专业: 凝聚态物性 II ：电子结构

[交流] 优化不收敛问题。各种办法都试了希望大神指教已有2人参与

我的输入文件
General system specifications
SystemName       CrI3 molecule
SystemLabel       CrI3
NumberOfAtoms    8
NumberOfSpecies    2
%block ChemicalSpeciesLabel
1  24 Cr # Species index, atomic number, species label
2  53 I # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
LatticeConstant 6.8663 Ang
%block LatticeVectors
  0.50  0.8660  0.000
-0.50  0.8660  0.000
  0.0000  0.00  4.00
%endblock LatticeVectors
MeshCutoff       250 Ry
#Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.1495115 0.2897158 1.1891772 2
-0.3256570  -0.0153771 1.1891772 2
0.1761455  -0.2743387 1.1891772 2
0.0000000 0.5773166 0.9604404 1
-0.1495115  -0.2897158 0.7317040 2
0.3256570 0.0153771 0.7317040 2
-0.1761455 0.2743387 0.7317040 2
0.4999709 0.2886583 0.9604404 1
%endblock AtomicCoordinatesAndAtomicSpecie
%block kgrid_Monkhorst_Pack
  10 0 0 0.0
  0 10 0 0.0
  0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
# Default value: LDA
#  * LDA
#  * GGA
XC.authors PBE
# Default value: PZ
#  * CA equivalent to PZ. Local density approx.
#  * PW92. Local density approximation.
#  * PBE. Generalized gradients approximation.
# Basis set definition
PAO.EnergyShift 250 meV
PAO.SplitNorm 0.3
PAO.BasisSize DZP
# SCF options
MaxSCFIterations    400       # Maximum number of SCF iter
DM.Tolerance       1.d-3       # Tolerance in maximum difference
                                 # between input and output
DM.MixingWeight 0.005
DM.NumberPulay  8
SolutionMethod       diagon       # OrderN or Diagon
OccupationFunction  MP
OccupationMPOrder  3
ElectronicTemperature  800 K    # Temp. for Fermi smearing
# MD options
MD.TypeOfRun          cg          # Type of dynamics:
MD.NumCGsteps          100       # Number of CG steps for
                                 # coordinate optimization
MD.MaxCGDispl       0.1 Ang    # Maximum atomic displacement
                                 # in one CG step (Bohr)
MD.MaxForceTol       0.04 eV/Ang  # Tolerance in the maximum
                                 # atomic force (Ry/Bohr)

其中的一些参数改了很多次，贴出来的只是不成功的一次。希望大神们帮忙看看需要注意哪些地方。

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