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zhangguangping

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# SCF options

DM.Tolerance          1.d-4         # Tolerance in maximum difference between input and output DM
MaxSCFIterations       300          # Maximum number of SCF iter
DM.UseSaveDM           T            # to use continuation files
DM.MixingWeight       0.05          # New DM amount for next SCF cycle
DM.NumberPulay         5
DM.MixSCF1                               F
DM.PulayOnFile                           F                         # Store in memory ('F') or in files ('T')
# NeglNonOverlapInt                 T             # 'F'=do not neglect
SolutionMethod        Diagon         # OrderN or Diagon
ElectronicTemperature  300 K          # Temp. for Fermi smearing

# MD options

MD.TypeOfRun           CG            # Type of dynamics:
MD.VariableCell        F
MD.NumCGsteps          300           # Number of CG steps for coordinate optimization
ZM.UnitsLength          Ang           #the units of length used during Z-matrix input  
ZM.UnitsAngle          deg           #the units of angles used during Z-matrix input
ZM.ForceTolLength      0.02 eV/Ang   #controls the convergence with respect to forces on Z-matrix lengths
ZM.ForceTolAngle       0.00356549 Ry/rad     #controls the convergence with respect to forces on Z-matrix angles
ZM.MaxDisplLength      0.1  Ang      # controls the maximum change in a Zmatrix length during an optimisation step
ZM.MaxDisplAngle       0.003 rad     # controls the maximum change in a Z-matrix angle during an optimisation step
ZM.CalcAllForces       T             # Default value

µ«ÊÇÔÚ¼ÆËãµÄʱºò£¬ÎªÊ²Ã´Ã¿Ò»¸ö CG moveµÄʱºò¹ØÓÚеÄDM³öÏÖÈçϵÄÊä³ö£º
New_DM. Step:     5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
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Re-using DM without extrapolation (not allowed)
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New_DM. Step:    85
Re-using DM from previous geometry...
Extrapolating Density Matrix...
Density Matrix sparsity pattern changed.
Çë½Ì¸ßÊÖ£¡

[ Last edited by zzy870720z on 2010-12-3 at 20:28 ]
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zhangguangping

ľ³æ (ÖøÃûдÊÖ)

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zzy870720z(½ð±Ò+2):лл×ܽᣬÇë±êÃ÷Òѽâ¾ö£¬Ð»Ð»ºÏ×÷ 2010-12-03 17:53:38
ÒýÓûØÌû:
Originally posted by zhangguangping at 2010-11-03 04:14:47:
ÎÒʹÓõÄÊÇsiesta-3.0-rc2,×ö¼¸ºÎ½á¹¹ÓÅ»¯£¬ÔÚÊäÈëÎļþ¶ÔSCFºÍMD×öÁËÈçÏÂÉèÖãº
# SCF options

DM.Tolerance          1.d-4         # Tolerance in maximum difference between input and output DM
MaxSC ...

ÎÊÌâµÃµ½½â¾ö¡£ËäÈ»ÊÖ²áÉϹØÓÚDM.AllowReuse,DM.AllowExtrapolation
µÄÉèÖÃĬÈ϶¼ÊÇtrue£¬µ«ÊÇÔÚnew_dm.FÖÐдµÀ£º
!              For "CG" calculations, the default is not to extrapolate the
!              DM (unless requested by setting 'DM.AllowExtrapolation' to
!              "true". The previous step's DM is reused.
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DM.AllowExtrapolation T
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