Geometry Optimization of ADP

Raghav raghavs... at
Fri May 18 17:14:09 UTC 2018

Dear CP2K users,
                           I am doing geometry optimization of ADP molecule 
but some strange things are happening, 
1) When I use *TZVDD3DF3PD* Basis set: 
             a). For smaller box size (15*15*15 Angstrom) it shows an error *Cholesky 
Decomposition* failed 
             b). For large Box size (25*25*25 Angstrom) it is running but 
the SCF iterations are *oscillating* and not converging even for very large 
number of iterations

2). When I use *DZVP* Basis set:
             a). It is running fine for both smaller and larger Box Size 
but the calculation remains unfinished after the specified walltime (I 
tried two Job types of 2Hrs and 24Hrs walltime)

What is the problem with *TZVDD3DF3PD* Basis set? Should I compromise with 
smaller *DZVP* Basis set?

I'm using *BLYP* XC-functional and the Input file is attached



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