RAMAN spectrum from AIMD

[nju... at gmail.com]

Dear developers and users,


I’m plaguing with the same problem and it’s outputting the same error. 
Could anyone give some advice?


Thank you very much.

在 2017年11月17日星期五 UTC+8下午7:33:13，ION SUCH写道：

> Dear users and developers,
>
> My name is Ion Such and I am a recent CP2K user. I am interested in 
> getting raman spectra of adsorbed molecules. 
> As an exercise I am following one of the HOWTOs on the cp2k web: "How to 
> calculate infrared and Raman spectra from MD 
> <http://www.travis-analyzer.de/files/travis_ir_raman.pdf> with CP2K and 
> TRAVIS <http://www.travis-analyzer.de/>". In my case I am simulating a 
> molecule of  para-nitroaniline in a box.
> At the time of writing  I have made the first Molecular Dynamics run and 
> have obtained the infrared spectrum and  a cp2k input file for the 
> calculation of the polarizabilities by using TRAVIS but I run into an error 
> when trying to execute the polarizabilities calculation that I don't 
> understand and need some help to go ahead.
>
> The error in the output file reads 
>
> MD| Molecular Dynamics Protocol 
>  MD| Ensemble Type                                                      
>  REFTRAJ
>  MD| Number of Time Steps                                                  
>  2000
>  MD| Time Step [fs]                                                        
>  0.50
>  MD| Temperature [K]                                                      
> 300.00
>  MD| Temperature tolerance [K]                                            
>   0.00
>  MD| Print MD information every                                        1 
> step(s)
>  MD| File type     Print frequency[steps]                             File 
> names
>  MD| Coordinates            1                           
> polarizability-pos-1.xyz
>  MD| Velocities             1                           
> polarizability-vel-1.xyz
>  MD| Energies               1                              
> polarizability-1.ener
>  MD| Dump                   1                          
>  polarizability-1.restart
>
>  ROT| Rotational Analysis Info 
>  ROT| Principal axes and moments of inertia in atomic units:
>  ROT|                                1                 2                 3
>  ROT| EIGENVALUES            0.853999142E+06   0.406672822E+07  
>  0.491400783E+07
>  ROT|      X                    -0.022761946      -0.821027156      
> -0.570435187
>  ROT|      Y                     0.067435865       0.568022568      
> -0.820245552
>  ROT|      Z                     0.997463933      -0.057138175      
>  0.042437378
>  ROT| Numer of Rotovibrational vectors:     6
>
>  Calculation of degrees of freedom
>                                                       Number of atoms:    
>     16
>                                  Number of Intramolecular constraints:    
>      0
>                                  Number of Intermolecular constraints:    
>      0
>                                   Invariants(translation + rotations):    
>      3
>                                                    Degrees of freedom:    
>     45
>
>
>  Restraints Information
>                                   Number of Intramolecular restraints:    
>      0
>                                   Number of Intermolecular restraints:    
>      0
>  ************************** Velocities initialization 
> **************************
>  Initial Temperature                                                    
> 300.00 K
>  COM velocity:            0.000000000000     -0.000000000000      
> 0.000000000000
>
>  *******************************************************************************
>
>
>
>  *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]                                                                
>      *
>  *  \___/                             CPASSERT failed                      
>     *
>  *    |                                                                    
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                                
> motion/integrator.F:1541 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>
>
>
>
> The relevant part of the TRAVIS generated input is the following: 
>
> &MOTION
>  &MD
>   ENSEMBLE REFTRAJ
>   STEPS 2000
>   TIMESTEP 0.500000
>   &REFTRAJ
>    EVAL_ENERGY_FORCES
>    TRAJ_FILE_NAME polarizability_reftraj.xyz
>     LAST_SNAPSHOT 2001
>     STRIDE 1
>   &END REFTRAJ
>  &END MD
>  &PRINT
>   &RESTART
>    &EACH
>     MD 1
>    &END EACH
>   &END RESTART
>  &END PRINT
> &END MOTION
>
> THANKS
>
> Ion
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171204/5e63bc15/attachment.htm>