[CP2K-user] [CP2K:16919] DFTB calculations terminate with no specific error

[mshakiba.k...@gmail.com]

Dear Professor Hutter, 

Hi, Thank you so much for your help. It now works. The problem was because 
of &MGRID section and if I remove that it will work. The reason I used 
&MGRID was for outputting the cube files but now it seems that it cannot 
also print the molden file format for DFTB. I used v9.1 for the 
calculations. Is printing out molden files available in the development 
branch? If not, is there any way to print out the basis set CP2K uses so 
with some scripting I can make some molden files along with the MOLog files 
coefficients? I tried BASIS_SET_FILE 
<https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BASIS_SET_FILE.html> but 
it doesn't print anything.

Thank you in advance.

On Friday, May 6, 2022 at 2:00:45 PM UTC+4:30 jgh wrote:

> Hi
>
> this converged for me without any problems. I'm using the current Trunk 
> version.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> mshakiba.k... at gmail.com <mshakiba.k... 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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