Error when try TZVP-GTH
Dong
xiand... at gmail.com
Fri Sep 18 13:40:52 UTC 2009
Hi all,
when I move from DZVP to TZVP,
got this err: *** 21:37:57 ERRORL2 in
cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
*** 0 err=-300 condition FAILED at line 92
the input is following.
&FORCE_EVAL
METHOD Quickstep
&DFT
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME GTH_BASIS_SETS
&MGRID
CUTOFF 280
&END MGRID
&QS
&END QS
&SCF
&OT F
MINIMIZER DIIS
&END OT
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.3070 8.9419 7.3906
ALPHA_BETA_GAMMA 91.9260 105.0460 89.7970
&END CELL
&COORD
O -0.3895619913 3.0934925555 3.0934925555
......
......
&END COORD
&KIND H
BASIS_SET TZVP-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET TZVP-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND Si
BASIS_SET TZVP-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND Al
BASIS_SET TZVP-GTH
POTENTIAL GTH-BLYP-q3
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT kao
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 300
MAX_DR 2.0E-3
MAX_FORCE 2.0E-4
RMS_DR 1.0E-3
RMS_FORCE 1.0E-4
OPTIMIZER BFGS
&BFGS
&RESTART
&END RESTART
&END BFGS
&END GEO_OPT
&END MOTION
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