doping problem in a system

James Dean jrd... at pitt.edu
Tue Aug 14 00:33:39 CEST 2018


What do you mean when you say the input file can't compile correctly? Do 
you mean CP2K exits with an error, and if so, could you attach your output 
file?


On Monday, August 13, 2018 at 8:49:10 AM UTC-4, celio angel wrote:
>
> Thank you so much Matthias for the reply. i have add UKS in DFT but i have 
> the file can't compiled succssufully
>
> Le lundi 13 août 2018 10:08:16 UTC, celio angel a écrit :
>>
>> Hello all the users of cp2k, I have a problem when I substitute a Copper 
>> atom in the ZnO system, the input file can not be compiled but when I 
>> substitute by another sulfide atom the calculation works correctly in the 
>> same file. can you help me to find the solution. i have attached the 
>> input file.
>>  best reggard
>>
>
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