Error when try TZVP-GTH

Dong xiand... at gmail.com
Fri Sep 18 15:40:52 CEST 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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