[DFTB-Plus-User] Calcultions with DFTB-D4 - setting parameters

daniele.veclani at isof.cnr.it daniele.veclani at isof.cnr.it
Wed Jul 14 14:30:53 CEST 2021


Dear users,

I am Daniele Veclani and I'm new to DFTB+ world. I want to use DFTB+ to 
perfom some calculation with DFT-D4. I tried to create an input file 
that included D4 dispersion corrections  by adding the following lines:

   Dispersion = DftD4 {
    s8 = 2.7711819
    s9 = 0
    a1 = 0.4681712
    a2 = 5.2918629
   }
}

However the calculation crashes immediately with the following error:

" Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.

Backtrace for this error:
#0  0x5654f3f in ???
#1  0x8fa5f8 in __dftbp_coordnumber_MOD_getcoordinationnumber._omp_fn.0
         at 
/home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftb/coordnumber.f90:488
#2  0x562644d in gomp_thread_start
         at ../.././libgomp/team.c:123
#3  0x564a74d in ???
#4  0x56fbbf2 in ???
#5  0xffffffffffffffff in ???
srun: error: cerbero: task 0: Segmentation fault (core dumped)"

If anyone could offer some information about this error, or an example 
of an input file which can be used to calculate with DFTB-D4, I’ll be 
very appreciated.

Best regerds,
Daniele Veclani


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