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

[Thomas Kühne]

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 … 

Cheers, 
Thomas 

> 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
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2cd06a94-8542-4be5-b6a6-4ce8d3f9b729o%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/2cd06a94-8542-4be5-b6a6-4ce8d3f9b729o%40googlegroups.com?utm_medium=email&utm_source=footer>.
> <litfsi.inp><litfsi.out>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200813/f30f222c/attachment.htm>