RAMAN spectrum from AIMD

ION SUCH ion.... at gcloud.ua.es
Fri Nov 17 12:33:13 CET 2017


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

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