[CP2K-user] [CP2K:18697] modification of CELL_ parameters

[oandr...@gmail.com]

Dear Mathias , 
thank you for your email 

However how can I make a cell opt, where I keep the symmetry, 
then I should just use KEEP_ANGLES , will it be enough?

best 

Andres 

El lunes, 24 de abril de 2023 a la(s) 16:40:52 UTC+2, Krack Matthias 
escribió:

> Hi Andres
>
>  
>
> The keyword SYMMETRY MONOCLINIC_GAMMA_AB changes the cell as requested. 
> Drop that keyword, if you want to keep the cell vectors from your input.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> oandr... at gmail.com <oandr... at gmail.com>
> *Date: *Monday, 24 April 2023 at 16:33
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18695] modification of CELL_ parameters
>
> Dear Cp2k users and developers, 
>
>  
>
> I was wondering if you could help me with a doubt i have , 
>
> does cp2k modifies the cell vectors (applies an operation to them) once 
> you set up a cell opt calculations 
>
>  
>
> for example 
>
> say you have a systems with these cell parameters in the input file 
>
>       &CELL
>          A -1.59515785     -2.7628944422923 -3.9070099102745e-16
>          B -1.59515785     2.7628944422923 1.9535049551373e-16
>          C 0.0             0.0             -14.879004
>          MULTIPLE_UNIT_CELL 4 4 1
>          SYMMETRY MONOCLINIC_GAMMA_AB
>
>  
>
>  
>
> but once the simulations starts it becomes 
>
>  
>
> CELL_TOP| Volume [angstrom^3]:                                     
>  2098.417005
>  CELL_TOP| Vector a [angstrom    12.761     0.000     0.000   |a| =   
>  12.761263
>  CELL_TOP| Vector b [angstrom    -6.381    11.052     0.000   |b| =   
>  12.761263
>  CELL_TOP| Vector c [angstrom     0.000     0.000    14.879   |c| =   
>  14.879004
>  CELL_TOP| Angle (b,c), alpha [degree]:                               
>  90.000000
>  CELL_TOP| Angle (a,c), beta  [degree]:                               
>  90.000000
>  CELL_TOP| Angle (a,b), gamma [degree]:                               
> 120.000000
>  CELL_TOP| Requested initial symmetry:                       
> MONOCLINIC_GAMMA_AB
>  CELL_TOP| Numerically orthorhombic:                                       
>    NO
>
>  
>
> So if you notices the magnitudes are the same but vector a, and b are in a 
> different basis. 
>
> Is there a way to avoid this ? 
>
>  
>
> best
>
>  
>
> Andres Ortega
>
>  
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230424/534f5ba0/attachment.htm>