[CP2K-user] [CP2K:19132] Error during PDOS calculation

Diego López diegolopal at gmail.com
Fri Jul 21 07:29:31 UTC 2023

Dear CP2K users,

I tried to perform a PDOS calculation using &PDOS NLUMO -1, and after the 
SCF converges there is a line indicating the begining of the PDOS 
calculation (Calculate PDOS at iteration step                               
   0) but the job continues running without any error message and it is not 
finishing in many hours running. I tried in different HPC and with 
different CP2K versions (9.1, 2022.1 and 2023.1). 

Any suggestions about that? Thank you in advanced.

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