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Different atomic force from same atomic configuration position
Date: 2020/07/19 18:32
Name: Yuanhan

Hello

I have been using RF to optimize my atomic position, and reach equilibrium atomic position which is shown by calculated atomic force in MD file. After that, i run the code again to calculated band structure using those calculated atomic position. I expect the MD file give me the same atomic force. however when i check the calculation result in MD file, the atomic force end up difference from the the first one even though i used the equilibrium atomic position.

anyone know why this is happen ?

Thanks for your attention :)

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Re: Different atomic force from same atomic configuration position ( No.1 )
Date: 2020/07/19 18:45
Name: Yuanhan

Here is the MD file from calculated geometry optimization

time= 16.000 (fs) Energy= -182.22379 (Hartree) Cell_Vectors= 4.18100 0.00000 0.00000 0.00000 4.18100 0.00000 0.00000 0.00000 4.34000
Bi 0.00000 -0.00000 4.46489 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.68424 0.00000 0.00000 0.00000
In 2.09050 2.09050 1.89501 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.68187 0.00000 0.00000 0.00000
O 2.09050 2.09050 3.92787 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.47465 0.00000 0.00000 0.00000
O 2.09050 0.00000 1.37766 0.00000 -0.00000 -0.00009 0.00000 0.00000 0.00000 -0.44573 0.00000 0.00000 0.00000
O 4.18100 2.09050 1.37757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.44572 0.00000 0.00000 0.00000

And this is MD file when i calculated the band structure, using atomic position from previous calculated optimization

time= 0.000 (fs) Energy= -182.22443 (Hartree) Cell_Vectors= 4.18100 0.00000 0.00000 0.00000 4.18100 0.00000 0.00000 0.00000 4.34000
Bi 0.00000 -0.00000 4.46489 0.00000 -0.00014 0.00052 0.00000 0.00000 0.00000 0.68632 0.00000 0.00000 0.00000
In 2.09050 2.09050 1.89501 0.00000 0.00441 0.00232 0.00000 0.00000 0.00000 0.68199 0.00000 0.00000 0.00000
O 2.09050 2.09050 3.92787 -0.00000 -0.00247 0.00046 0.00000 0.00000 0.00000 -0.47523 0.00000 0.00000 0.00000
O 2.09050 0.00000 1.37766 -0.00000 -0.00310 -0.00068 0.00000 0.00000 0.00000 -0.44656 0.00000 0.00000 0.00000
O 4.18100 2.09050 1.37757 -0.00000 -0.00258 -0.00060 0.00000 0.00000 0.00000 -0.44653 0.00000 0.00000 0.00000
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Re: Different atomic force from same atomic configuration position ( No.2 )
Date: 2020/07/20 08:08
Name: T. Ozaki

Hi,

Could you show us the input files for the first and second calculations?

Regards,

TO
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