Cell vectors/box lengths in BOMD NPT simulation.

[Niharendu Choudhury]

Dear experts,

I am running BOMD in NPT ensemble for a simple 64 molecule water system. How can I get the Cell vectors/box lengths, a, b, c in every time step or every nth time steps?

What should be the command to write those values in a file as a function of time step?

Any prompt help is highly appreciated.

Regards

Niharendu Choudhury

[Marcella Iannuzzi]

Dear Niharendu Choudhury
There is a print key for that

CP2K_INPUT / MOTION / PRINT / CELL

Regards

Marcella

[Niharendu Choudhury]

Thank you, Marcella.

But in which file will it write or in other words, how to give a specific filename in which

it will write cell vectors as a function of time.

Best regards

Niharendu Choudhury

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---------------------------------------------------------
Dr. Niharendu Choudhury

Scientific Officer

Theoretical Chemistry Section

Chemistry Group

Bhabha Atomic Research Centre

Mumbai- 400 085, India.

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Ph: Off: +91-22-2559 5015

Home  : +91-22-2552 7832

Official email: nih...@barc.gov.in

[Marcella Iannuzzi]

As for every other print key in cp2k input, you can specify it as you like, with 

• FILENAME

Regards

Marcella