Convergence problem

[Ozan Dernek]

Dear all,

As a newbie, I am trying some basic calculations by altering the examples 
provided in CP2K website. The question I want to ask is about finding the 
lattice constant, and optimizing some calculation parameters, such as 
cutoff and rel_cutoff values. To find each of these values, I am running a 
series of calculations varying the subject value, but cannot conclude an 
optimum result. For example, I run the calculations for the lattice 
constant by varying the cell dimensions (from 4.00 to 4.20 Angstrom with 
0.01 A of increments ) and the atomic positions accordingly. However, the 
total energy keeps increasing with the increasing cell dimensions (I would 
expect to see a minimum around the literature value (around 4.08 A)). 

Could you kindly take a look at the attached input file and help me to 
identify the problem ? Plus, I would appreciate any comment and advice 
about the input.

Thanks in advance,

Ozan Dernek
Phd Student
Comp. Mat. Sci. Group
Phys. Dept., Middle East Technical University
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