DFTB calculations terminate with no specific error

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

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!

[Jürg Hutter]

Hi

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

regards

Juerg Hutter

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@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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[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

[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 but it doesn't print anything.

Thank you in advance.

[Jürg Hutter]

Hi

DFTB uses a Slater type basis. All our analysis tools are for Gaussian type basis sets only.

regards

Juerg Hutter

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@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...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@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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[mshakiba.k...@gmail.com]

Thank you so much again for your help.