[CP2K-user] [CP2K:21702] Re: Help with Constrained DFT geometry optimization

[Vishnu Raghuraman]

Hi,

Thanks for the help, I thought if I didn't specify an optimizer the code 
would use some default settings. I specified the NEWTON_LS optimizer and 
that did solve that problem.
I'll update if there are any more problems encountered. Thanks for your 
help.

Regards,
Vishnu

On Tuesday, 29 July 2025 at 05:01:34 UTC-5 Marcella Iannuzzi wrote:

> 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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