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joyce79928

銅蟲 (小有名氣)

應(yīng)助: 1 (幼兒園)
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蟲號: 2823689
注冊: 2013-11-24
專業(yè): 材料冶金過程工程

[求助] 用siesta優(yōu)化transiesta scatter region model

已經(jīng)優(yōu)化了兩天了
才跑了9 CG steps
也沒有要收斂的趨勢
我是siesta 的新手
是否有大俠可以解救一下
有沒有加速收斂的方法?
謝謝

fdf file

SystemName                Al wire          # Descriptive name of the system
SystemLabel                   Al.leads             # Short name for naming files

#==================================================
# SPECIES AND BASIS

NumberOfAtoms 64
NumberOfSpecies                1             # Number of species
PAO.BasisSize                SZP
PAO.BasisType                split          # Type of basis ('nones', 'nonodes', 'split')
PAO.SplitNorm                0.15          # Amount of norm carried by the second zeta
PAO.energyshift                65 meV
%block ChemicalSpeciesLabel
1 13  Al
%endblock ChemicalSpeciesLabel
#==================================================

#%block PAO.Basis                # Define Basis set
#Al       2                   # Species label, number of l-shells
# n=3 0 1                      # n, l, Nzeta
# 5.669
# 1.000
# n=3 1 1 P 1                # n, l, Nzeta, Polarization, NzetaPol
# 7.099
# 1.000
#%endblock PAO.Basis

#==================================================
# UNIT CELL AND ATOMIC POSITIONS
LatticeConstant 1.000 Ang
%block LatticeVectors
8.02641416 0.00000000 0.00000000
0.00000000 9.34513292 0.00000000
0.00000000 0.00000000 21.85093555
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.21017597 0.22940836 0.00000000 1
2.88597936 0.23034537 0.07652302 1
5.54650621 0.23010763 0.01758235 1
1.55355000 2.56639776 0.13588673 1
4.21902744 2.56813655 0.18556897 1
6.89378126 2.56469683 0.09824228 1
0.21203357 4.89731178 0.08590616 1
2.88707954 4.89609989 0.19374146 1
5.55295308 4.90017309 0.12836684 1
1.55474596 7.22278724 0.05708378 1
4.22133483 7.22513373 0.12399859 1
6.89625476 7.22612325 0.02587459 1
0.20779750 1.77923314 2.51555154 1
2.87812975 1.75945228 2.60328983 1
5.56702245 1.76511376 2.59443049 1
1.53351768 4.11217719 2.60856616 1
4.22541777 4.11589226 2.60827349 1
6.89252523 4.12750014 2.50864237 1
0.21325889 6.46889837 2.48299605 1
2.88215539 6.45801585 2.60905410 1
5.57412694 6.46387607 2.60874089 1
1.54380881 8.77572168 2.48016329 1
4.22937185 8.77756425 2.48121296 1
6.89958426 8.79287132 2.40583893 1
1.42102021 0.82041167 5.00819506 1
4.26316064 0.82041167 5.00819506 1
7.10530106 0.82041167 5.00819506 1
0.00000000 3.28174668 5.00819506 1
2.84214042 3.28174668 5.00819506 1
5.68428085 3.28174668 5.00819506 1
1.42102021 5.74298168 5.00819506 1
4.26316064 5.74298168 5.00819506 1
7.10530106 5.74298168 5.00819506 1
0.00000000 8.20431669 5.00819506 1
2.84214042 8.20431669 5.00819506 1
5.68428085 8.20431669 5.00819506 1
0.20597996 0.23147040 7.61070762 1
2.87598737 0.24734957 7.53400536 1
5.56207994 0.24849705 7.53510663 1
1.53072883 2.55959065 7.40685049 1
4.22245887 2.56648751 7.40700607 1
6.89162857 2.55507923 7.53201257 1
0.21237828 4.89760390 7.50661592 1
2.87947528 4.90854586 7.40859785 1
5.57090335 4.91217737 7.40847159 1
1.53869586 7.25981151 7.42214123 1
4.22786604 7.26481944 7.41369497 1
6.89755362 7.24520058 7.50108163 1
0.20893421 1.79823315 9.98996151 1
2.88411429 1.79984189 9.89082984 1
5.55062025 1.80193960 9.95731422 1
1.55293648 4.12412986 9.88701352 1
4.21806512 4.12809824 9.82423630 1
6.89266884 4.12696930 9.92901183 1
0.21125635 6.46010970 9.91715936 1
2.88683503 6.45601541 9.83130958 1
5.55247307 6.45826004 9.88086276 1
1.55953573 8.79406105 9.99802026 1
4.22056668 8.79456391 9.93906380 1
6.89536627 8.79531143 10.01671161 1
2.84208447 3.28166020 12.33727358 1
2.84208447 3.28166020 14.73497358 1
2.84208447 3.28166020 17.13267358 1
2.84208447 3.28166020 19.53037358 1
%endblock AtomicCoordinatesAndAtomicSpecies
#==================================================

#==================================================
# K-points

%block kgrid_Monkhorst_Pack
4 0 0  0.0
0 4 0  0.0
0 0  50  0.0
%endblock kgrid_Monkhorst_Pack

#==================================================

#==================================================
# General variables
MeshCutoff                         400 Ry             # Equivalent plane wave cutoff for the grid
xc.functional          LDA          # 'LDA', 'GGA'
xc.authors                   CA             # 'CA'='PZ', 'PW92', 'PBE'
SolutionMethod                diagon
ElectronicTemperature          300 K          # Default value
SpinPolarized                T             # 'T', 'F'
FixSpin          F
#TotalSpin       0.0
NonCollinearSpin             F             # 'T', 'F'
#SlabDipoleCorrection          T
#==================================================

#==================================================
# SCF variables
#DM.MixingWeight                0.05    #default:0.25
DM.NumberPulay                10    # Pulay convergency accelerator
DM.MixSCF1                         F          # set 'T' when restarts of selfconsistency runs.
#DM.UseSaveDM                T
DM.PulayOnFile                F             # Store in memory ('F') or in files ('T') P1&P2 file
#DM.NumberKick       30
#DM.KickMixingWeight 0.1
#DM.Tolerance          0.5E-5                # EDIFF
NeglNonOverlapInt             F             # 'F'=do not neglect(default)
OccupationFunction             MP
DivideAndConquer             F
Diag.ParallelOverK             T             # when calculting on large cell with parallel
#ParallelOverK    T
#MullikenInSCF T                         #Mulliken populations will be written for every SCF step
#==================================================

#==================================================
# Output variables
WriteForces                   T
WriteCoorXmol                T             # Write Atoms coordinates
WriteKpoints                   T
#WriteKbands                   T
WriteEigenvalues             F             #'T'writes the Hamiltonian eigenvalues for the
                                             # sampling k points,'F' writes them in Systemlabel.EIG
#WriteDenchar                T             # Write Denchar output
#LongOutput                   T
#SaveElectrostaticPotential    T
#SaveHS                      T             # Save the Hamiltonian and Overlap matrices
#SaveRho                      T             # Save the valence pseudocharge density
#SaveDeltaRho                T
#==================================================

#==================================================
# MD variables
MD.TypeOfRun                CG             # Type of MD Run. 'CG'=conjugate gradients
#MD.UseSaveXV                T
#MD.UseSaveCG                T
MD.NumCGsteps                50             # Number of conjugate gradient minimization
MD.VariableCell             T
MD.ConstantVolume             F
MD.MaxCGDispl                0.2 Bohr       # Maximum atomic displacement
MD.MaxForceTol       0.04 eV/Ang    # Force Tollerance
MD.MaxStressTol          0.01 GPa # Stress Tollerance
MD.VariableCell             T             # Unit cell relaxation
MD.TargetPressure  0.0 GPa
#WriteMDXmol                   T             # Write Coordinate for movie
WriteMDhistory       T             # Molecular Dynamics Trajectory
#==================================================

%block GeometryConstraints
position from 1 to 60 1.0 0.0 0.0
position from 1 to 60 0.0 1.0 0.0
position from 1 to 60 0.0 0.0 1.0
#stress 4 5 6
%endblock GeometryConstraints

#%block LocalDensityOfStates
# -15.00 15.00 eV
#%endblock LocalDensityOfStates
#:%block ProjectedDensityOfStates
# -20.00 10.00 0.200 500  eV
#%endblock ProjectedDensityOfStates

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