[CP2K:4925] Calculations on non-orthorhombic cells

[hut... at chem.uzh.ch]

Hi

the current versions of CP2K have a test and stop for 2d periodic
runs with non-orthorhombic cells. However, I think there should be
no problem if you use a reasonable cell together with the
POISSON_SOLVER ANALYTIC.
For this to run through you have to comment out the test in cell_types.F
at line 463.
Carefully check your results and make some additional tests. 

regards

Juerg

PS: QM/MM is not covered by this answer. 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Emile Maras 
Sent by: cp... at googlegroups.com
Date: 01/27/2014 01:13PM
Subject: Re: [CP2K:4925] Calculations on non-orthorhombic cells

Hello 
I would like to know if this statement is still true in cp2k :
 decouplings are not implemented for non-orthorombic cells..

So is it possible to do calculations for non-orthorhombic cells with periodic boundary condition in only 2 directions

Thank you

Emile
Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
Dear Raja,

On 5 Jun 2008, at 11:20, Raja wrote:
I have tried to give the hexagonal lattice as A,B,C values but am
 getting an error " Not ortho and not periodic". I would appriciate any
 help in this regard also if you have a sample input file that would be
 great.
 
that's exactly the point.. decouplings are not implemented for non-orthorombic cells..
You can still use non-orthorombic cells for fully periodic calculations.

Cheers
Teo


Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
Dear Raja,

On 5 Jun 2008, at 11:20, Raja wrote:
I have tried to give the hexagonal lattice as A,B,C values but am
 getting an error " Not ortho and not periodic". I would appriciate any
 help in this regard also if you have a sample input file that would be
 great.
 
that's exactly the point.. decouplings are not implemented for non-orthorombic cells..
You can still use non-orthorombic cells for fully periodic calculations.

Cheers
Teo


Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
Dear Raja,

On 5 Jun 2008, at 11:20, Raja wrote:
I have tried to give the hexagonal lattice as A,B,C values but am
 getting an error " Not ortho and not periodic". I would appriciate any
 help in this regard also if you have a sample input file that would be
 great.
 
that's exactly the point.. decouplings are not implemented for non-orthorombic cells..
You can still use non-orthorombic cells for fully periodic calculations.

Cheers
Teo

  
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