[CP2K-user] [CP2K:21699] Re: Help with Constrained DFT geometry optimization

[Marcella Iannuzzi]

Hallo 

Please have a look at the examples in 
https://manual.cp2k.org/trunk/methods/dft/constrained.html
One of the problem of your input seems to be that no optimiser has been 
indicated in the outer_scf section. 
Regards
Marcella

On Tuesday, July 29, 2025 at 9:31:01 AM UTC+2 vishnu... at gmail.com wrote:

> Dear all,
>
> I am trying to do a Constrained DFT geometry relaxation for a 
> semiconductor-dopant pair. The aim is to put constrain a positive charge on 
> the semiconductor (+1 for e.g) and an equivalent negative charge on the 
> dopant (-1) while keeping the overall system neutral. 
> However, when the code reaches the CDFT part it crashes without specifying 
> the error.
>
> CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION 
>
> ---------------------------------- CDFT 
> -------------------------------------- 
>
> Optimizing a density constraint in an external SCF loop 
>
> Type of constraint: Hirshfeld 
>
> Number of constraints: 2 
>
> Using fragment densities: F 
>
> Calculating atomic CDFT charges 
>
>
> ******************************************************************************* 
>
>
> * ___ * 
>
> * / \ * 
>
> * [ABORT] * 
>
> * \___/ * 
>
> * | * 
>
> * O/| * 
>
> * /| | * 
>
> * / \ qs_scf_output.F:976 * 
>
>
> *******************************************************************************
>
> Typically CP2k gives a very clear error message, but here there is 
> nothing. I have attached my input file and the full output till the error. 
> The system has 78 atoms, with the first 58 atoms being the semiconductor, 
> and the remaining 20 being dopant. My CP2K version is 8.2, built using GCC 
> 11.2.0 on the Purdue Anvil supercomputer.
>
> I am new to constrained DFT and CP2k, so apologies if there are some very 
> basic mistakes that I've missed. 
>
> Thank you, I am immensely grateful for any help. 
>
> Regards,
> Vishnu Raghuraman
> Postdoctoral Research Associate, Chemistry Department
> University of Illinois at Urbana-Champaign
>

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