[CP2K-user] [CP2K:16916] DFTB calculations terminate with no specific error

[Jürg Hutter]

Hi

this converged for me without any problems. I'm using the current Trunk version.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of mshakiba.k... at gmail.com <mshakiba.kerman.iran at gmail.com>
Sent: Wednesday, May 4, 2022 7:26 PM
To: cp2k
Subject: [CP2K:16914] DFTB calculations terminate with no specific error

Dear CP2K developers and users,

Hi, I wanted to perform some calculations with DFTB for a carbon nitride system but it terminates with no specific error. CP2K is compiled with Intel 2020 compilers and the executable successfully runs the calculations for the `regtests` in `tests/DFTB` folder. I have tried multiple changing in input including SCF with diagonalization and with OT but it seems that it doesn't work at all. Also, I use the same Slater-Koster files as in the `data` folder (not the external ones in the DFTB+). Do you have any suggestions to make it work?
My goal is to compare the DFTB and xTB. The calculations runs with xTB but not with DFTB. Below are the files I use for calculations. Thank you very much in advance!


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