Cell Optimization of triclinic cell

[Aniruddha Dive]

Hi All,

I am trying to do cell optimization of a SiS2 crystal structure which has a 
triclinic symmetry. Below is the section of input file where I specify the 
cell vectors and the angles:

 &SUBSYS
    &CELL
      




*SYMMETRY TRICLINIC      A 5.58515   0.00000   0.00000      B 0.00000   
6.21427   0.00000      C 0.00000   0.00000  10.92676      ALPHA_BETA_GAMMA 
116.86 113.96 90.00      PERIODIC XYZ*
    &END
    ! unit cells that are orthorhombic are more efficient with CP2K
    ! atom coordinates can be in the &COORD section,
    ! or provided as an external file.
    &TOPOLOGY
       COORD_FILE_FORMAT PDB
       COORD_FILE_NAME SiS2_computed.pdb
       CONNECTIVITY OFF
       &CENTER_COORDINATES
       &END CENTER_COORDINATES
    &END

When I try to run the calculations, in the output file I can see the 
correct vectors a,b and c but the angles are still 90.0 90.0 and 90.0. 
Below is the portion from output file:

 



























*CELL_TOP| Volume [angstrom^3]:                                          
379.242 CELL_TOP| Vector a [angstrom     5.585     0.000     0.000    |a| 
=       5.585 CELL_TOP| Vector b [angstrom     0.000     6.214     0.000    
|b| =       6.214 CELL_TOP| Vector c [angstrom     0.000     0.000    
10.927    |c| =      10.927 CELL_TOP| Angle (b,c), alpha 
[degree]:                                   90.000 CELL_TOP| Angle (a,c), 
beta  [degree]:                                   90.000 CELL_TOP| Angle 
(a,b), gamma [degree]:                                   90.000 CELL_TOP| 
Requested initial symmetry:                                 
TRICLINIC CELL_TOP| Numerically 
orthorhombic:                                         YES CELL| Volume 
[angstrom^3]:                                              379.242 CELL| 
Vector a [angstrom]:       5.585     0.000     0.000    |a| =       
5.585 CELL| Vector b [angstrom]:       0.000     6.214     0.000    |b| 
=       6.214 CELL| Vector c [angstrom]:       0.000     0.000    10.927    
|c| =      10.927 CELL| Angle (b,c), alpha 
[degree]:                                       90.000 CELL| Angle (a,c), 
beta  [degree]:                                       90.000 CELL| Angle 
(a,b), gamma [degree]:                                       90.000 CELL| 
Requested initial symmetry:                                     
TRICLINIC CELL| Numerically 
orthorhombic:                                             YES CELL_REF| 
Volume [angstrom^3]:                                          
379.242 CELL_REF| Vector a [angstrom     5.585     0.000     0.000    |a| 
=       5.585 CELL_REF| Vector b [angstrom     0.000     6.214     0.000    
|b| =       6.214 CELL_REF| Vector c [angstrom     0.000     0.000    
10.927    |c| =      10.927 CELL_REF| Angle (b,c), alpha 
[degree]:                                   90.000 CELL_REF| Angle (a,c), 
beta  [degree]:                                   90.000 CELL_REF| Angle 
(a,b), gamma [degree]:                                   90.000 CELL_REF| 
Requested initial symmetry:                                 
TRICLINIC CELL_REF| Numerically 
orthorhombic:                                         YES*

Because of this the complete geometry of the cell has changed during the 
optimization giving me weird results. Please find attached input files as 
well as the coordinate file.

Kindly let me know how to fix the issue.

Regards,
Aniruddha M Dive
PhD Candidate, Washington State University


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