[CP2K-user] [CP2K:21696] Help with Constrained DFT geometry optimization

[Vishnu Raghuraman]

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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