[CP2K-user] [CP2K:17832] PW_DFT calculation

LEI CHEN bty038 at gmail.com
Mon Oct 10 18:30:21 UTC 2022

Hi cp2k developer,

  I'm trying to do the example from howto:running_qe_computation [CP2K Open 
Source Molecular Dynamics ] 
<https://www.cp2k.org/howto:running_qe_computation?s[]=pw&s[]=dft> and 
found some problem.
first, I found that the output shows unknown section of 
LIBXC. For former two, I change the 'SOLVER_TYPE' to 'SOLVER NAME' as 
manual shows. However, there is no potential_tol and LIBXC in manual.so I 
change the input a little. but the program end at some strange place and I 
have no idea what happened. thanks a lot for any help.


Lei Chen

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