Dipole intensities

[ileo]

Dear Flo,

Reading this post, I wrote these commands in the input file but I had the 
following problem when I ran the VIBRATIONAL_ANALYSIS. 

 VIB| Vibrational Analysis Info
 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation 
numbers not implemented
 CP2K| Abnormal program termination, stopped by process number 1
 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation 
numbers not implemented
 CP2K| Abnormal program termination, stopped by process number 0
 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation 
numbers not implemented
 CP2K| Abnormal program termination, stopped by process number 2
 CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation 
numbers not implemented
 CP2K| Abnormal program termination, stopped by process number 3

I'm trying to solve this problem. Please tell me If you have an idea of my 
error.

This is the part of my input of the vib analysis

&VIBRATIONAL_ANALYSIS
     DX 0.001
     FULLY_PERIODIC TRUE
     INTENSITIES
     NPROC_REP 4
     &PRINT
         &PROGRAM_RUN_INFO ON
         &END
     &END
&END VIBRATIONAL_ANALYSIS

All the best,
Ileo


On Friday, November 13, 2009 9:35:36 AM UTC+1, flo wrote:
>
> Dear Oliver, 
>
> there are two things to do. You need to compute the dipoles, which is 
> done as follows: 
>
> &DFT 
>     &PRINT 
>          &MOMENTS 
>          &END 
>      &END 
> &END 
>
> Furthermore, you have to tell the IR part to use them: 
>
> &VIBRATIONAL_ANALYSIS 
>      INTENSITIES 
>      .... 
> &END 
>
> Cheers 
> Flo 
>
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