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