Issue using mixed calculation

[Francesco Ambrosio]

Dear Matt, I reduced the problem to 7 atoms (8 atoms unit cell with one Cl 
vacancy) in the new nacl.inp file and NaCl.xyz file is attached, 
corresponding to the coordinate of the neutral bulk.

Kind Regards

Francesco

On Thursday, January 8, 2015 at 11:32:30 PM UTC+1, Matt W wrote:
>
> 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)
>
> Matt
>
>
>
> 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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