MD using semi-emperical PM6

Abdullah Bin Faheem

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Aug 13, 2020, 9:44:33 AM8/13/20

to cp2k

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

litfsi.inp

litfsi.out

Thomas Kühne

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Aug 13, 2020, 10:13:45 AM8/13/20

to 'Dorothea Golze' via cp2k

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

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<litfsi.inp><litfsi.out>

Abdullah Bin Faheem

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Aug 14, 2020, 12:57:15 AM8/14/20

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Thank you for your reply.

Regards,

Abdullah

On Thursday, August 13, 2020 at 11:13:45 PM UTC+9, tkuehne wrote:

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...@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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