[DFTB-Plus-User] the code does not work when nxvv > nxov

[陈顺伟]

thanks, it seems like that the MaxAngularMomentum of Si(p or d) is the error reason.



> -----原始邮件-----
> 发件人: "Benjamin Hourahine" <benjamin.hourahine at strath.ac.uk>
> 发送时间: 2016-03-05 00:59:04 (星期六)
> 收件人: "User list for DFTB+ related questions" <dftb-plus-user at mailman.zfn.uni-bremen.de>
> 抄送: 
> 主题: Re: [DFTB-Plus-User] the code does not work when nxvv > nxov
> 
> Hello,
> 
> the version of the TD code I have access to has commented out this test, as this is only an issue for cases where the state of interest is above the maximum number of empty states included in the Casida equations. I would suggest editing that test out also (but I don't know the history of the source code you have, since this is not yet part of an official release).
> 
> Regards
> 
> Ben
> 
>        Dr. B. Hourahine, SUPA, Department of Physics,
>      University of Strathclyde, John Anderson Building,
>              107 Rottenrow, Glasgow G4 0NG, UK.
>      +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> 
> 2013/4 THE Awards Entrepreneurial University of the Year
>        2012/13 THE Awards UK University of the Year
> 
>     The University of Strathclyde is a charitable body,
>          registered in Scotland, number SC015263
> ________________________________
> From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] on behalf of 陈顺伟 [csw at csrc.ac.cn]
> Sent: 02 March 2016 14:21
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] the code does not work when nxvv > nxov
> 
> Dear　all,
> 
> 　　When I use TD-DFTB method　doｉｎｇ Excited－state structure optimization. This error happens:sorry, the code does not work when nxvv > nxov.　Could someone please tell me the reason? Thanks　very　much.　Following is my control　file:
> 
> Geometry=GenFormat{
>   <<<"in.gen"
> }
> 
> Driver = SteepestDescent {
>   MovedAtoms = 1:-1
>   MaxForceComponent = 1.0e-6
>   MaxSteps = 2000
>   OutputPrefix = "geom_out"
>   # LatticeOpt = No
>   # FixAngles = Yes
>   # FixLengths = {Yes Yes No}
>   # Pressure [Pa] =  1E+6
>   }
> 
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1.0e-7
>   MaxSCCIterations = 1000
>   ReadinitialCharges = No
>   Filling = Fermi {
>   Temperature [Kelvin] = 0.0
>   }
>   Dispersion = LennardJones {
>   Parameters = UFFParameters {}
>   }
>   MaxAngularMomentum = {
>   Si = "d"
>   H = "s"
>   }
>   SlaterKosterFiles = Type2FileNames {
>    Prefix = "/home/temp/pbc-0-3/"
>    Separator = "-"
>    Suffix =".skf"
>    #   LowerCaseTypeName = Yes
>   }
>   LinearResponse = {
>   NrOfExcitations = 100  # Gives the number of the solving states
>   StateOfInterest = 1
>   Symmetry = singlet  #singlet excited state and triplet states both are calculated
>   HubbardDerivatives = {
>   Si = 0.2332555 0.2619625
>   H  = 0.3471 0.4919
>     }
>   }
> }
> 
> Options = {
>  #CalculateForces = yes
> }
> 
> ParserOptions = {
>   ParserVersion = 4
> }
> 
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