Questions tagged [cp2k]

For questions about (or related to) the software CP2K.

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5
votes
0answers
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What are the default units for the core hamiltonian and the density AO matrices in CP2K?

I have a few questions about default units. I am trying to find the default units for the density matrix and the core hamiltonian. I am assuming they are in e/(bohr)$^3$ and Hartrees respectively. I ...
15
votes
1answer
128 views

Is there any reason not to sum the kinetic and potential energy from an NPT simulation to get internal energy?

I would be very grateful for some newbie-level advice from a thermodynamics guru. I ran NPT simulations on a particular system (in CP2K software) to get fluid densities for use in fluid dynamics ...
10
votes
2answers
171 views

What are some methods for modeling bulk phase infrared spectra?

I am interested in predicting the infrared spectra of bulk phase molecules, it seems that AIMD (ab initio molecular dynamics) is the current best approach. I have found a tutorial on using CP2K to do ...
8
votes
1answer
124 views

Is it possible to use the Parrinello-Rahman barostat for NPT simulations in CP2K?

It is possible to use different types of thermostats in CP2K by specifying them in the corresponding section of the input as mentioned here. But there is no mention of specifying the barostat type in ...
14
votes
2answers
672 views

What exactly is the “Optimizer” in CP2K geometry optimization?

I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...