Hi!
I was trying to run a periodic single point calculation for a 4*4*4 Ru(0001) surface with an adsorbed moiety using riper module. I used SVP basis set for adsorbed moiety atoms and ecp fr Ru, I also included the auxiliary basis set as the manual suggested. The following specifies my cell information in the control file-
$cell
10.87272 9.41606 21.50000 90.0 90.0 90.0
$periodic 3
$kpoints nkpoints 4 4 1
Since the manual didn't suggest anything different, I have the coord file as usual.
I'm also using a b-p functional and m3 grid size. I tried with SMP parallelization and ran the calculation on 24 cores, unfortunately after reading the MO's, here's where the calculation stops-
+--------------------------------------------------+
| NUMERICAL INTEGRATION |
+--------------------------------------------------+
Will use smaller grid during SCF iterations and a grid
of size 3 for the last iteration.
Integration of exchange-correlation term is performed with
Stratmann/Scuseria renormalization.
Specified sharpness parameter is .64000D+00.
Maximum number of grid points per atom: 9914
Total number of grid points of the system: 362947
Periodic boundary conditions - crystal field construction:
extent of the nuclei: 10.7500
extent of dipole correction: 10.7500
extent of electron density: 43.0250
extent of auxiliary density: 25.0926
final crystal field radius: 135.0440
number of lattice vectors: 4689
Continuous Fast Multipole Method for the Coulomb term
order of multipole expansions: 20
well-separateness criterion: 3.0000
local multipole expansions switched on
local expansions incremented by: 2
number of octree levels: 9
number of boxes at all levels: 147028
max. number of NF boxes per box: 32486
length of the lowest level box: 0.7742
length of the highest level box: 198.1962
ERROR: non-positive definite matrix in Cholesky decomposition (routine: usad)
of MOs in cho_ortho.f
MODTRACE: no modules on stack
negative root in usad, see output
ended abnormally
Can someone help me with this? Thank you so much!
Saleheen
