[DFTB-Plus-User] SIMULATION OF MOF5 USING PERIODIC BOUNDARY CONDITIONS

[Faiza Nazar]

Hello,
I want to simulate MOF5 through DFTB+ but everytime I receive an error
mentioned below.
WARNING!
-> The following 1 node(s) have been ignored by the parser:
(1)
Path: dftbplusinput/Hamiltonian/xTB/kPointsAndWeights
Line: 18-23 (File: dftb_in.hsd)

ERROR!
-> Code halting due to the presence of errors in dftb_in file.
ERROR STOP

Error termination. Backtrace:
#0  0x4e770e in __dftbp_common_globalenv_MOD_abortprogram
       at /mnt/scratch/aradi/gnu/dftb+/src/dftbp/common/globalenv.f90:136
#1  0x6c86fa in __dftbp_io_hsdutils2_MOD_warnunprocessednodes
       at /mnt/scratch/aradi/gnu/dftb+/src/dftbp/io/hsdutils2.f90:127
#2  0x4ea0a8 in __dftbp_dftbplus_hsdhelpers_MOD_dopostparsejobs
       at /mnt/scratch/aradi/gnu/dftb+/src/dftbp/dftbplus/hsdhelpers.f90:79
#3  0x4eda07 in __dftbp_dftbplus_hsdhelpers_MOD_parsehsdinput
       at /mnt/scratch/aradi/gnu/dftb+/src/dftbp/dftbplus/hsdhelpers.f90:46
#4  0x4e3a7b in dftbplus
       at /mnt/scratch/aradi/gnu/dftb+/app/dftb+/dftbplus.f90:29
#5  0x4b669c in main
       at /mnt/scratch/aradi/gnu/dftb+/app/dftb+/dftbplus.f90:10


*Here is my input file*
Geometry = xyzFormat {
<<< "xtbopt.xyz"
}

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

Hamiltonian = xTB {
  Method = "GFN2-xTB"
  kPointsAndWeights = SuperCellFolding {
    2   0   0
    0   2   0
    0   0   2
    0.5 0.5 0.5
    }
}

Options = {
  RandomSeed = 3871906
}

Please tell me where I am doing wrong.
Thanks in advance

*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*
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