Issue using mixed calculation

Matt W MattWa... at
Thu Jan 8 22:32:30 UTC 2015

Hi Franceso,

you need to make the system (even) smaller - (It is tough to do the whole 
problem,if it can't be run on a few of cores locally).

Caio (from someone passing through Warwick on the way to Birmingham)


On Thursday, January 8, 2015 at 12:20:10 PM UTC, Francesco Ambrosio wrote:
> Dear cp2k users and developers.
> I want to use thermodynamic integration (TI) to compute differences in 
> energies of a Cl vacancy defect in NaCl with two different states of charge 
> (0 and +1). If my procedure is correct the result obtained by TI 
> (integration of vertical energy gaps) should equal the result obtained by 
> energy difference of the energy minima of NaCl(+1) and NaCl(0) relaxed 
> structures. The latter are easily computed. In order to compute the 
> vertical energy gaps at intermediate steps, I use a mixed calculation 
> (input attached). Basically, I aim to optimize the intermediate structures 
> (at different values of the coupling parameter) and hence compute the 
> vertical gap from wavefunction optimizations with n and n-1 electrons. 
> Nevertheless, the results I am obtaining are quite worrying because I 
> obtain different intermediate optimized geometries if I use as starting 
> structure the relaxed NaCl(+1) or the NaCl(0) respectively and the final 
> structures are close to the initial ones. I thought of a possible mistake 
> of my input but if I set lambda=0 and lambda=1 I recover the correct 
> optimized structures of NaCl(+1) and NaCl(0), no matter the starting point. 
> Do you have any thoughts about this based on your experience?
> Thank you for your courtesy and your kindness
> Francesco
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