[CP2K-user] [CP2K:16653] maintaining space group

[Mozhdeh Mohammadpour]

Dear Pierre, 

Thank you so much for the quick and informative response. I wasn't aware of 
SPGR and I have just checked this part:

*******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                     
 ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                           
334.770217
 CELL| Vector a [angstrom]:       5.195     0.000     0.000   |a| =     
5.195065
 CELL| Vector b [angstrom]:       0.000    12.501     0.000   |b| =   
 12.501264
 CELL| Vector c [angstrom]:      -1.885     0.000     5.155   |c| =     
5.488409
 CELL| Angle (b,c), alpha [degree]:                                   
 90.000000
 CELL| Angle (a,c), beta  [degree]:                                   
110.083320
 CELL| Angle (a,b), gamma [degree]:                                   
 90.000000
 CELL| Requested initial symmetry:                                   
 MONOCLINIC
 CELL| Numerically orthorhombic:                                           
   NO

*****************************************************************************************************
Thanks for your suggestion but I don't look for phonons but the Mid-IR 
vibrations.

Kindest regards,
Mozhdeh


>>

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