[DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+

[Faiza Nazar]

Thank you for your reply but now I am getting a different error.

Geometry = vaspformat {
<<< "inp.vasp"
}

Driver = VelocityVerlet{
TimeStep [fs] = 1.0
Thermostat = NoseHoover {
Temperature [Kelvin] = 400
CouplingStrength [cm^-1] = 3200
}
Steps = 20000
MDRestartFrequency = 100
}

Hamiltonian = xTB {
Method = "GFN2-xTB"
KPointsAndWeights = {
0 0 0 1.0
}
}
Options = {
RandomSeed = 3871906
}
Starting initialization...

WARNING!
-> Dipole printed for extended system : value printed is not well defined
MPI processes: 1
OpenMP threads: 4
ERROR!
-> You must explicitely enable OpenMP threads (UseOmpThreads = Yes) if you
wish to run an MPI-parallelised binary with OpenMP threads. If not, make
sure that the environment variable OMP_NUM_THREADS is set to 1.

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
*Faiza Nazar*
*Ph.D. Research Scholar (Theoretical and Computational Chemistry)*
*HEJ Research Institute of Chemistry*
*International Center for Chemical and Biological Sciences (ICCBS)*
*Karachi, Pakistan*


On Fri, Aug 18, 2023 at 5:23 PM Mohammad Amir Bazrafshan <
mohammadamirbazrafshan at gmail.com> wrote:

> Dear Faiza,
>
> The xyz format does not have any information about the periodicity of the
> structure, it just has the atomic coordination.
> Since DFTB+ supports VASP files, you can prepare the structure in the VASP
> format.
>
> Best regards,
> M.Amir
>
> On Thu, Aug 17, 2023 at 1:31 PM <
> dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
>
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>> Today's Topics:
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>>    1. How to apply periodic condition (Faiza Nazar)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Wed, 16 Aug 2023 16:10:20 +0500
>> From: Faiza Nazar <faiza.nazar95 at gmail.com>
>> To: dftb-plus-user at mailman.zfn.uni-bremen.de
>> Subject: [DFTB-Plus-User] How to apply periodic condition
>> Message-ID:
>>         <CAC02cKFxS=ymAZc7XSzsWu4nPgOHoSAnGpF+6F4F8r68=
>> mZGsA at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Hello Everyone
>> I want to apply periodic conditions but every time I get some errors. I
>> don"t understand where I am making a mistake? Could anyone help me please.
>>
>> Geometry = {
>>   xyzFormat {
>>   <<< 'xtbopt.xyz'
>>   }
>> }
>>
>> Driver = ConjugateGradient {
>> LatticeOpt = Yes
>> Isotropic = Yes
>> }
>>
>> Hamiltonian = xTB {
>>   Method = "GFN2-xTB"
>> }
>>
>> KPointsAndWeights = SuperCellFolding {
>>   4   0   0
>>   0   4   0
>>   0   0   1
>>   0.5 0.5 0.0
>> }
>>
>> Reading input file 'dftb_in.hsd'
>> Parser version: 12
>>
>>
>> --------------------------------------------------------------------------------
>>
>> WARNING!
>> -> This driver is deprecated and will be removed in future versions.
>> Please use the GeometryOptimisation driver instead.
>> Path: dftbplusinput/Driver/ConjugateGradient
>> Line: 7-10 (File: dftb_in.hsd)
>>
>> WARNING!
>> -> The following 1 node(s) have been ignored by the parser:
>> (1)
>> Path: dftbplusinput/KPointsAndWeights
>> Line: 16-21 (File: dftb_in.hsd)
>>
>> ERROR!
>> -> Code halting due to the presence of errors in dftb_in file.
>>
>> Thanks in advance
>>
>> *Faiza Nazar*
>> *Ph.D. Research Scholar (Theoretical and Computational Chemistry)*
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