[CP2K-user] [CP2K:16394] cp2k/8.2 and TD-DFT restart
Mohamed Madjet
m.madjet at gmail.com
Mon Dec 20 12:13:07 UTC 2021
Hi,
I am using cp2k/8.2 and want to compute TDDFT excited states properties
along the MD trajectory. To speed up the calculation, a guess for the tdwfn
from the previous step is used by setting RESTART .True., but this does
not work with the new cp2k version (8.2).
I am getting the following error message:
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
input/input_section_types.F:1038 *
*******************************************************************************
===== Routine Calling Stack =====
5 tddfpt_read_restart
4 tddfpt
3 qs_energies_properties
2 qs_energies
1 CP2K
-------------------------------------------------------------------------------------
I am using the following section in the input file:
&PROPERTIES
&TDDFPT
NSTATES 20 # number of excited states
MAX_ITER 200 # maximum number of Davidson iterations
CONVERGENCE [eV] 1.0e-5 # convergence on maximum energy change
between iterations
&MGRID
CUTOFF 300 # separate cutoff for TDDFPT calc
&END
RESTART .True.
WFN_RESTART_FILE_NAME RESTART.tdwfn
&END TDDFPT
--------------------------------------------------------------------------------
Any idea how to solve this issue ?
Thanks
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