<div dir="ltr">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 Thanks Raghav </div>