[CP2K-user] [CP2K:13770] MD using semi-emperical PM6

Thomas Kühne tku... at gmail.com
Thu Aug 13 14:13:40 UTC 2020

Dear Abdullah Bin Faheem, 

semi-empirical electronic structure methods only helps you 
during the built-up of the operator, the corresponding eigen- 
value problem still needs to be solved. Since your system 
consists of 34540 independent orbital functions this is 
inherently a computationally huge undertaking … 


> Am 13.08.2020 um 15:44 schrieb Abdullah Bin Faheem <abdullahb... at gmail.com>:
> Greetings everyone, 
> I intend to run semi-empirical MD using PM6  (LiTFSI in DME: 1000 molecules) where the initial structure was obtained using classical MD. However, it takes a lot of time. 
> Could there be something wrong with the input file I am using? I have attached the input file and output file.
> Any advice would be a big help.
> Thank you for your time
> Best regards,
> Abdullah Bin Faheem
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> <litfsi.inp><litfsi.out>

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