vibration frequency intensity

[William Tao]

The simple way to solve this problem is to use serial version to test if 
your system is not so large.
"cp2k.sopt" or "cp2k.ssmp"

 



在 2017年2月27日星期一 UTC-6上午8:42:30，jia... at vt.edu写道：
>
> Dear All,
>
> I recently try to calculate the vibration frequency using the following 
> code:
>
> I used the fully optimized geometry with the criterion:
>
>    &GEO_OPT
>
>       TYPE MINIMIZATION
>
>       MAX_DR    3.0E-03
>
>       MAX_FORCE 0.00005
>
>       RMS_DR    1.5E-03
>
>       RMS_FORCE 3.0E-04
>
>       MAX_ITER 2000
>
>       OPTIMIZER CG
>
>       &CG
>
>         &LINE_SEARCH
>
>           TYPE 2PNT
>
>         &END LINE_SEARCH
>
>       &END CG
>
>    &END GEO_OPT
>
>    &SCF
>
>       ....
>
>       EPS_SCF    1.0E-6
>
>       ....
>
>    &END SCF
>
>
> When do the vibration_analysis I change the &SCF  &EPS_SCF to 1.0E-8  
>
>   &VIBRATIONAL_ANALYSIS
>
>    INTENSITIES
>
>    NPROC_REP 16
>
>    DX 0.001
>
>    &MODE_SELECTIVE
>
>      &INVOLVED_ATOMS
>
>        INVOLVED_ATOMS 1 2 3
>
>      &END INVOLVED_ATOMS
>
>    &END MODE_SELECTIVE
>
>    &PRINT
>
>      &PROGRAM_RUN_INFO ON
>
>      &END
>
>    &END
>
>  &END
>
>
> Submit the job using 2 nodes(1node has 32 processors).
>
> 1. I found that with different NPROC_REP value (16, 32,64) it gives 
> similar frequency but with quite different intensity. How does the 
> NPROC_REP affects the intensity?
>
> 2. In the output,  
>
> ....
>
> MS| ITERATION STEP        1
>
> MS| TRACKED MODE      313.813098cm-1  NOT  CONVERGED 
>
> ......
>
>  FREQUENCY AND CONVERGENCE LIST
>
>        FREQUENCY    INTENSITY    MAXVAL CRITERIA    NORM CRITERIA   
>  CONVERGENCE
>
>   VIB|    58.079   582.068111      0.263E-06          0.443E-06           
> YES
>
>   VIB|   348.828   591.399560      0.101E-05          0.303E-05           
> NO
>
>   VIB|   579.845     1.641373      0.249E-05          0.419E-05           
> NO
>
>
> If it is not converged, it means the system doesn't have this frequency? 
>
>
>
>
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