[CP2K-user] [CP2K:13088] Forces in BOMD calculations

Dmitrii Nikolaev dmitrii.... at gmail.com
Thu Apr 9 12:39:33 UTC 2020

Thank you very much! 
My energy is not shifting, and the forces are fluctuating around 20 
kcal/(mol*A) -- 0.016 Ht/Bohr. Is it ok? 

On Thursday, April 9, 2020 at 3:06:17 AM UTC+3, Lucas Lodeiro wrote:
> Hi, 
> In the case of BO framework, the forces calculated with Hellmann-Feynman 
> theorem have some instabilities, due to the theorem requires that 
> <d\phi|\phi> = 0 = <\phi|d\phi>. In most cases this terms are very small, 
> but requires a very accurate convergence of energy and the wfc to ensure a 
> completely negligible value.
> Then the real forces are equal <dH> + E<d\phi|\phi>.
> if <d\phi|\phi> is not negligible, you are avoiding a part of the real 
> forces and the summation  of them must not be 0.
> This in the theory. The implementation of this, uses no infinite numbers 
> and some noise are in the numerical evaluation, another thing to no 
> cancel completely. 
> The important thing with this issue is if you are using and NVE system, 
> the total energy (kinetic + potential) must be the conserved quantity, not 
> in a perfect numeral way, but the oscillations must be small and without a 
> biased direction, if the average (along the fluctuations) total energy is 
> incrementing or decreasing you have problems in the forces application, 
> either in the force calculation (more accurate scf cycles) or a too big 
> time step integrator.
> El mié., 8 abr. 2020 a las 13:59, Dmitrii Nikolaev (<dmi... at gmail.com 
> <javascript:>>) escribió:
>> Dear collegues,
>> I am running the Born-Oppenheimer molecular dynamics, and I notice that 
>> the sum of the forces on all atoms of my molecule is non-zero. However, as 
>> I understand for the NVE ensemble the total force should be zero? What is 
>> the reason for this force? 
>> Thank you in advance,
>> Dmitrii
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