[CP2K-user] [CP2K:16931] DFTB calculations terminate with no specific error

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

Thank you so much again for your help.

On Monday, May 9, 2022 at 1:23:49 PM UTC+4:30 jgh wrote:

> Hi
>
> DFTB uses a Slater type basis. All our analysis tools are for Gaussian 
> type basis sets only.
>
> 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: Friday, May 6, 2022 10:18 PM
> To: cp2k
> Subject: Re: [CP2K:16919] DFTB calculations terminate with no specific 
> error
>
> 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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