[CP2K-user] [CP2K:20953] constrained DFT with vc-relax

[Jürg Hutter]

Hi

I don't have experience with this part of the code, but it looks to me that variable cell
methods are not implemented with CDFT.
There is no regression test for CELL_OPT or MD with NPT. The error message points to
a missing re-initialization of the plane wave environment after a change to the cell.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Elham M.Goliaei <e.goliaei at gmail.com>
Sent: Thursday, December 5, 2024 7:33 PM
To: cp2k
Subject: [CP2K:20953] constrained DFT with vc-relax

Dear CP2K community and developers,

I am currently performing some constrained DFT calculations using CP2K. While the GEO_OPT with constrained DFT runs without any issues, I encountered an error stating "Grids incompatible" after two SCF cycles when attempting a CELL_OPT with the same constraints.

Does anyone have any insights into what might be causing this issue?

Thank you in advance for your assistance!


---------------------------------- CDFT --------------------------------------



 SCF WAVEFUNCTION OPTIMIZATION


  Step     Update method      Time    Convergence         Total energy    Change

  ------------------------------------------------------------------------------


 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                           Grids incompatible                         *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                                    pw/pw_methods.F:1022 *

 *******************************************************************************



 ===== Routine Calling Stack =====


           15 pw_integral_ab

           14 cdft_constraint_integrate


Best,

Elham



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