[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 13
samala nagaprasad reddy
snpreddy63 at gmail.com
Thu Dec 22 16:00:41 CET 2016
Dear Balint,
Thank you very much, It is working fine.
Could you please look at my earlier mail regarding Hubbard Derivs, and get
back to me.
Thank you
Nagaprasad
On Thu, Dec 22, 2016 at 1:00 PM, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
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> Today's Topics:
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> 1. problem with DFT-D3 (samala nagaprasad reddy)
> 2. Re: problem with DFT-D3 (Bálint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 21 Dec 2016 13:33:52 +0200
> From: samala nagaprasad reddy <snpreddy63 at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] problem with DFT-D3
> Message-ID:
> <CAFTYbv_ox2DE3mm7ix=BMpc07Xc_kY01OjhoNc8hfHWpZy1HZA at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users,
>
> I am getting error (given below) in my simulations, The problem is coming
> from dispersion with DFTD3. When I change the dispersion to LennardJones,
> UFF, it is working fine. I don't know why I am getting this error. If some
> one helps to resolve the problem, I really appreciate.
>
> Using DFT-D3 dispersion corrections
> Full 3rd order correction Yes
> Damped SCC Yes
> Damped species(s): H
> Extra options:
> Mulliken analysis
> Force type original
> ------------------------------------------------------------
> --------------------
>
>
> ************************************************************
> ********************
> ** Geometry step: 0
> ************************************************************
> ********************
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> dftb+ 0000000003A80545 Unknown Unknown Unknown
> dftb+ 0000000003A7E167 Unknown Unknown Unknown
> dftb+ 0000000003A24174 Unknown Unknown Unknown
> dftb+ 0000000003A23F86 Unknown Unknown Unknown
> dftb+ 00000000039B4696 Unknown Unknown Unknown
> dftb+ 00000000039B8E30 Unknown Unknown Unknown
> dftb+ 0000000003AA1B70 Unknown Unknown Unknown
> dftb+ 0000000003832955 Unknown Unknown Unknown
> dftb+ 0000000003827B76 Unknown Unknown Unknown
> dftb+ 00000000005E1864 Unknown Unknown Unknown
> dftb+ 000000000040A380 Unknown Unknown Unknown
> dftb+ 0000000000401FEE Unknown Unknown Unknown
> dftb+ 0000000003AA33FC Unknown Unknown Unknown
> dftb+ 0000000000401ED7 Unknown Unknown Unknown
>
>
>
>
> my input is
> Geometry = GenFormat {
> 691 C
> C H O
> 1 1 9.8241920000 7.0900000000 0.0000000000
> 1 1 12.2802400000 4.2540000000 0.0000000000
> 1 1 11.0522170000 4.9630000000 0.0000000000
> 1 1 11.0522170000 6.3810000000 0.0000000000
> 1 1 12.2802400000 7.0900000000 0.0000000000
> 1 1 14.7362880000 4.2540000000 0.0000000000
> 1 1 13.5082650000 4.9630000000 0.0000000000
> 1 1 13.5082650000 6.3810000000 0.0000000000
> 1 1 14.7362880000 7.0900000000 0.0000000000
> 1 1 17.1923370000 4.2540000000 0.0000000000
> 1 1 15.9643130000 4.9630000000 0.0000000000
> 1 1 15.9643130000 6.3810000000 0.0000000000
> .
> .
> .
> 1 3 6.8855286350 17.7054154841 5.0966976012
> 1 2 7.5582313052 17.6753415965 4.3934979251
> 1 2 6.6868590640 18.6962119598 5.0447658731
> 1 3 12.4933264258 5.0935017342 3.1659943732
> 1 2 13.1174790380 4.5068318753 2.7313983388
> 1 2 12.9162143942 5.3750345024 4.0087349560
> 1 2 8.3660216357 18.8315816840 7.6147218149
> 1 2 17.9743110623 13.9369720641 4.2083324650
> }
> Driver = VelocityVerlet {
> Steps = 20000
> MovedAtoms = 181:-1
> TimeStep [Femtosecond] = 0.50000000000000
> Thermostat = NoseHoover {
> Temperature [Kelvin] = 298.00
> CouplingStrength = 0.016
> }
> OutputPrefix = "geo_end"
> }
>
> Hamiltonian = DFTB {
> SCC = Yes
> SCCTolerance = 1e-6
> MaxAngularMomentum = {
> O = "p"
> C = "p"
> H = "s"
> }
> Charge = 1.0
> SpinPolarisation = {}
> Eigensolver = Standard {}
> Filling = Fermi {
> Temperature [Kelvin] = 298.0000
> }
>
> Dispersion = DftD3 {
> Damping = ZeroDamping {
> sr6 = 1.2610
> alpha6 = 14.0
> }
> s6 = 1.0
> s8 = 1.7030
> Cutoff = 60
> CutoffCN = 34
> Threebody = Yes
> }
>
> ThirdOrderFull = Yes
> HubbardDerivs {
> O = -0.1575
> C = -0.1492
> H = -0.1857
> }
> DampXH = Yes
> DampXHExponent = 4.05
>
> SlaterKosterFiles = Type2FileNames {
> Separator = "-"
> Suffix = ".skf"
> }
> }
>
> Options = {
> WriteAutotestTag = Yes
> RandomSeed = 12459
> }
>
> ParserOptions = {
> ParserVersion = 4
> }
>
>
> Thanks in advance
> Nagaprasad
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> ------------------------------
>
> Message: 2
> Date: Wed, 21 Dec 2016 14:16:53 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: User list for DFTB+ related questions
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] problem with DFT-D3
> Message-ID: <106a8fe0-2e5c-c78e-17d0-3a596bbd05d4 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> On 12/21/2016 12:33 PM, samala nagaprasad reddy wrote:
> > Dear Users,
> >
> > I am getting error (given below) in my simulations, The problem is
> > coming from dispersion with DFTD3. When I change the dispersion to
> > LennardJones, UFF, it is working fine. I don't know why I am getting
> > this error. If some one helps to resolve the problem, I really
> > appreciate.
>
> Just to check. Do you use the precompiled binary? If yes, did you set
> 'ulimit -s unlimited'?
>
> It that does not solve the problem, could you send me a mail off-list
> with the full input, so that I can reproduce your case.
>
> Best regards,
>
> Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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