[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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