[CPMD-list] TDDFT geometry optimization error

[Hua Bao]

Dear all,
 
I am working on a charged Ti[H2O]6 cluster. I got pretty good results
calculating electronic spectra. However, when I further working on exited
state geometry optimization. I got some error message as follows:
 
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE:     0.17 SECONDS
 WARNING! First order density integral (R space)   1.40622137E-06
 WARNING! First order density integral (R space)   3.17749222E-04
   NFI      GEMAX     CNORM         ETOT(2)        DETOT     TCPU
     1***********547.690471****************    0.000       37.130
 WARNING! First order density integral (R space)   1.05641421E-03
 WARNING! First order density integral (R space)   5.01506172E-04
     29944.202128650.056343****************  -0.4907E+12   36.890
 WARNING! First order density integral (R space)   1.76934576E-03
 WARNING! First order density integral (R space)   1.24815817E-04
     34885.547177335.090758****************  -0.1905E+12   36.330
 WARNING! First order density integral (R space)   1.86676902E-03
 WARNING! First order density integral (R space)   5.89554775E-05
........
And the calculated forces are kind of unreasonable (10D+3 order!).
What may be the reason?
 
This is my input file,
&INFO
isolated Ti(H2O)6 molecule
TDDFT energy calculation
&END
 
&CPMD
 OPTIMIZE GEOMETRY
 RESTART WAVEFUNCTION COORDINATES LINRES
 TDDFT
&END
 
&DFT
 FUNCTIONAL LDA
&END
 
&TDDFT
 STATES SINGLET
 1
 TAMM-DANCOFF
 DAVIDSON PARAMETER
 150 1.D-7 50
 FORCE STATE
 1
&END
 
&SYSTEM
 POISSON TUCKERMAN
 SYMMETRY
 0
 ANGSTROM
 CELL
 20.0 1.0 1.0 0.0 0.0 0.0
 CUTOFF
 60.0
 CHARGE 
 3
&END
 
&ATOMS
*Ti_MT_LDA_NLCC.psp KLEINMAN-BYLANDER NLCC
 LMAX=D LOCAL=S SKIP=P
 1
 0.0000  0.0000  0.0000
 
*O_MT_LDA.psp KLEINMAN-BYLANDER
 LMAX=P
 6
  2.0701  0.0000  0.0000
 -0.1160  2.0672  0.0000
 -0.1101 -0.1174 -2.0635
 -2.0705  0.0000  0.0000
  0.1075 -2.0670  0.0056
  0.1127  0.1219  2.0636
 
*H_MT_LDA.psp KLEINMAN-BYLANDER
 LMAX=S
 12
 -2.6761 -0.5429  0.5279
 -2.6130  0.5880 -0.5777
 -0.3828 -2.7111  0.5671
  0.6934 -2.5685 -0.5841
  2.6108 -0.5387  0.6271
  2.6788  0.4901 -0.5770
 -0.7075  2.5734  0.5903
  0.3853  2.7103 -0.5553
 -0.7153 -0.7362 -2.5358
  0.3888  0.3983 -2.7390
 -0.3716 -0.4091  2.7372
  0.6904  0.7624  2.5368
 &END
 
Thanks,
Hua Bao
 
Graduate Student
School of Mechanical Engineering 
Purdue University
Office Tel: (765) 494-6944 
 
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