[CP2K-user] [CP2K:16918] Re: DFTB calculations terminate with no specific error

[Eric Ledieu]

Perhaps I am mistaken, but the only time CP2K has terminated the process 
without telling me why was because the hardware was insufficient and the 
machine shut down the calculations due to a resource shortage of some kind 
(such as lack of memory). Perhaps try either running it on another machine 
or reducing the number of repeating units?

With best wishes,
Eric Ledieu

On Wednesday, May 4, 2022 at 12:26:04 PM UTC-5 mshakiba.k... at gmail.com 
wrote:

> 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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