[DFTB-Plus-User] (no subject)

[Anjali Singh]

Dear Jacek
                   I have one one more question that when I am giving SCC =
Yes. At the same time can I use ConvergentForcesOnly = NO. It is allowed or
not.

On Thu, Oct 18, 2012 at 10:09 PM, Jacek Jakowski <jjakowski at gmail.com>wrote:

> Anjali,
>
> Are you sure that you SK parameters belong all tot the same set? Mixing SK
> parameters from different sets  can lead to this.
>
> If everything  looks fine then you should  dump your overlap matrix and
> diagonalize it.  There will be one or two negative eigenvalues.  You should
> then look   corresponding eigenvectors and find out which atoms/basis  lead
> to this  "non-positive  overlap".  Probably there  will be two or three
>  atoms that contribute most.  Then you  can manually move a little but
> those atoms to tilt them off from  "non-positive overlap" position, while
> retaining  all  other atoms in original location.  You can then restart
> your optmization. I bet the atoms you need to move are very close to each
> other.
>
> Jacek
>
>
> On Thu, Oct 18, 2012 at 11:50 AM, Anjali Singh <anjalisinghromi at gmail.com>wrote:
>
>> Dear Bikash
>>         I can see geometry, but nothing is like that.
>>
>>
>> On Thu, Oct 18, 2012 at 6:15 PM, bikash sankar kanungo <
>> biku.kanungo at gmail.com> wrote:
>>
>>> Hi,
>>>
>>> Can you visualize the final geometry ? I suppose there must be some
>>> atoms sitting on top of each other. If thats the case then the initial
>>> geometry or boundary conditions seems to be faulty.
>>>
>>> Thank you,
>>> Bikash
>>>
>>> On Thu, Oct 18, 2012 at 5:27 PM, Anjali Singh <anjalisinghromi at gmail.com
>>> > wrote:
>>>
>>>> Dear all,
>>>>             I want help, I am getting following error when trying to
>>>> relax cluster. Error is given below:
>>>>
>>>>   ERROR!
>>>> -> Failure in diagonalisation routine dsygvd, non-positive definite
>>>> overlap! Minor     89 responsible.
>>>> -- INS
>>>>  I am giving input file also. It is showing problem in convergence of
>>>> forces also. Force component is not going below 1e-2 hartree/bohr .
>>>>
>>>> Geometry = GenFormat {
>>>>     <<< "input.gen"
>>>>     }
>>>> Driver = ConjugateGradient {
>>>>     MovedAtoms = 1:-1
>>>>     MaxSteps = 500
>>>>     ConvergentForcesOnly = No
>>>>     #LatticeOpt= Yes
>>>>     OutputPrefix = "geom.out"
>>>>     AppendGeometries = Yes
>>>>     }
>>>> Hamiltonian = DFTB {
>>>>     SCC = Yes
>>>>     SCCTolerance = 1e-004
>>>>     MaxSCCIterations = 1000
>>>>     ReadInitialCharges = Yes
>>>>     Mixer = Broyden{
>>>>         MixingParameter = 0.1
>>>>     }
>>>>     SlaterKosterFiles = Type2FileNames {
>>>>         Prefix = "./S_Kfiles/"
>>>>         Separator = "-"
>>>>         Suffix = ".skf"
>>>>         LowerCaseTypeName = No
>>>>     }
>>>>     MaxAngularMomentum {
>>>>         B  = "p"
>>>>         N  = "p"
>>>>     }
>>>>     Filling = Fermi {
>>>>         Temperature [Kelvin] = 10
>>>>     }
>>>>      }
>>>>     Options {
>>>>    # CalculateForces = Yes
>>>>     WriteEigenVectors = Yes
>>>>     WriteDetailedXML = Yes
>>>>     WriteResultsTag = Yes
>>>>     AtomResolvedEnergies = Yes
>>>>     }
>>>> ParserOptions {
>>>>    ParserVersion = 4
>>>> }
>>>>
>>>> Can somebody help me ?
>>>>
>>>> --
>>>> With Thanks and Regards
>>>> Anjali Singh
>>>> Material Theory Group
>>>> Theoretical Science Unit
>>>> Jawaharlal Nehru Centre for Advanced Scientific Research
>>>> Jakkur,Bangalore 560 064
>>>> India
>>>> email id : anjalisinghromi at gmail.com
>>>> phone no:+91-89703-58107
>>>>
>>>>
>>>> _______________________________________________
>>>> DFTB-Plus-User mailing list
>>>> DFTB-Plus-User at dftb-plus.info
>>>> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>>>>
>>>>
>>>
>>>
>>> --
>>> BIKASH SANKAR KANUNGO
>>> Final Year Undergraduate student,
>>> Mechanical Engineering Department,
>>> INDIAN INSTITUTE OF TECHNOLOGY
>>> KHARAGPUR.
>>> +919749935409
>>>
>>>
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at dftb-plus.info
>>> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>>>
>>>
>>
>>
>> --
>> With Thanks and Regards
>> Anjali Singh
>> Material Theory Group
>> Theoretical Science Unit
>> Jawaharlal Nehru Centre for Advanced Scientific Research
>> Jakkur,Bangalore 560 064
>> India
>> email id : anjalisinghromi at gmail.com
>> phone no:+91-89703-58107
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at dftb-plus.info
>> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>>
>>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>


-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121019/857c7f4c/attachment-0001.html>