[CP2K-user] Convergence Criteria too Tight?

[gr...@gmail.com]

Hello,

I have been having trouble with the VIBRATIONAL_ANALYSIS routine. Namely, 
the routine keeps timing out. I am trying to find the vibrational modes of 
Pyridine in a non periodic system, as well as Mo2C in a periodic system. I 
have included the full input files at the end.

For Pyridine parameters I have (so far):

EPS_DEFAULT 1E-10
CUTOFF 800
NGRIDS 6
REL_CUTOFF 40
MAX_SCF 100
EPS_SCF 1.0E-07
POISSON_SOLVER  WAVELET
PERIODIC NONE 
ABC 30.0 30.0 30.0
TYPE MINIMIZATION
MAX_DR    1.0E-03
MAX_FORCE 1.0E-03
RMS_DR    1.0E-03
RMS_FORCE 1.0E-03
DX 1E-3

For Mo2C parameters I have (so far):

EPS_DEFAULT 1E-10
CUTOFF 800
NGRIDS 5
REL_CUTOFF 70
MAX_SCF 200
EPS_SCF 1.0E-07
ABC 4.75411  5.24148  6.07649
ALPHA_BETA_GAMMA 90 90 90
SYMMETRY ORTHORHOMBIC
PERIODIC XYZ
(GEO_OPT SECTION)
TYPE MINIMIZATION
MAX_DR    1.0E-03
MAX_FORCE 1.0E-03
RMS_DR    1.0E-03
RMS_FORCE 1.0E-03
DX 1E-3
(CELL_OPT SECTION)
TYPE GEO_OPT
MAX_DR    1.0E-03
MAX_FORCE 1.0E-03
RMS_DR    1.0E-03
RMS_FORCE 1.0E-03
DX 1E-3

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