[CPMD-list] TDDFT force calculation not compatible with NLCC pseudopotential?

[Hua Bao]

Dear All,
 
I am calculating Ti[H2O]6 cluster with TDDFT. The spectra result is pretty
good. However, TDDFT MD result is not reasonable. It has following warning
messages while calculating the TDDFT forces (also see my last post),
 
 CALCULATION OF TDDFT FORCES
 
 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
 
And the force is unreasonable (10^3 order). I am using Ti_MT_LDA_NLCC
pseudopotential and LDA functional. If I don't specify the pseudopotential
option of NLCC, then it will run normally. However, the electron spectra
result is not good. Is there any incompatible between NLCC and TDDFT force
calculation?
 
If it is the case, can anyone give me some suggestions on choosing a proper
pseudopotential of Titanium? There is only NLCC pseudopotential for Ti in
CPMD package.
 
Thanks,
Hua Bao
 
Graduate Student
School of Mechanical Engineering 
Purdue University
Office Tel: (765) 494-6944 
 
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