Cholesky Decomposition error for supercell calculation
Sadat Nazrul
sadat... at gmail.com
Thu Jun 18 07:57:48 UTC 2015
I am currently trying to perform a static DFT calculation for a 84 atom
system using PADE for Potential and Basis Set. I keep getting a Cholesky
Decomposition error and I cannot find the source of the problem. Here is
what part of my input file (excluding CELL, COORD and KIND) looks like:
&GLOBAL
PROJECT TEST
RUN_TYPE GEO_OPT
PRINT_LEVEL low
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 2
MAX_DR 0.001
RMS_DR 0.0005
MAX_FORCE 0.00015
RMS_FORCE 0.0001
&END GEO_OPT
&PRINT
&STRESS
&END STRESS
&STRUCTURE_DATA
DISTANCE 1 5
&END STRUCTURE_DATA
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR analytical
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&PRINT
&DFT_CONTROL_PARAMETERS
&END DFT_CONTROL_PARAMETERS
&END PRINT
&QS
EPS_DEFAULT 1.0E-8
EXTRAPOLATION use_prev_p
MAP_CONSISTENT
&END QS
&SCF
EPS_SCF 1.0E-5
MAX_SCF 30
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 6
&END STRESS_TENSOR
&END PRINT
&SUBSYS
...........
Thank you very much in advance!
Cordially,
Sadat
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