[CPMD-list] error raman spectroscopy

[Daniel Sebastiani]

Dear A.,

if  your unit cell has a simple type (such as orthorhombic), you should 
not give the cell vectors explicitely. Otherwise, no assumption can be 
made about the cell, and several operations become significantly more 
complicated. For your special case: the electric field perturbation is 
only implemented for orthorhombic, fcc and bcc lattices, but not for 
others (monoclinic or triclinic for instance).

regards,
Daniel


A.Alaka wrote:

> Trying a RAMAN LINEAR RESPONSE CALCULATION. I got this error. Does 
> anyone know of a way of getting around this?
> Could it have anything to do with specifying the cell parameters  with 
> CELL VECTORS?
> Thanks in advance.
> ****************************************************************
>
> LSD calculation not yet tested. Please complain to
> D.S. (sebastia at mpip-mainz.mpg.de)
>
> ****************************************************************
> *                    RESPONSE CALCULATIONS                     *
> ****************************************************************
>
>
> ********************************************************RESPONSE*
> * RESPONSE TYPE:           RAMAN spectra                        *
> * PRECONDITIONER TYPE:     smooth (ds)                          *
> * PRECONDITIONER CUTOFF:   0.50000                              *
> * WFN CONVERGENCE:         0.100E-04                            *
> * GND STATE WFN:                      reciprocal space only     *
> * ALGORITHM:               preconditioned conj gradient         *
> *                          Fletcher-Reeves variant              *
> * CG: ANALYTIC STEPS:     99                                    *
> * CG: LENGTH PREFACTOR:    0.80000                              *
> ********************************************************RESPONSE*
> ***  DO_PERTU| THE NEW SIZE OF THE PROGRAM IS  118882 kBYTES ***
> *** RAMAN calculation
>
> **********************   perturbations    **********************
>
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   0]
> Fatal error, aborting.
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   2]
> Fatal error, aborting.
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   3]
> Fatal error, aborting.
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   1]
> Fatal error, aborting.
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   4]
> Fatal error, aborting.
> IBRAV =   14
>
>
> PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
> [PROC=   5]
> Fatal error, aborting.
> IBRAV =   14
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list


-- 
---------------------------------------------------------
Daniel Sebastiani              sebastia at mpip-mainz.mpg.de
Max Planck Institute for Polymer Research
Ackermannweg 10                Phone  +49 6131 379 126
55128 Mainz, Germany           Fax    +49 6131 379 100
---------------------------------------------------------