[CP2K-user] [CP2K:11080] Error: CPASSERT failed when printing ELF cube

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jan 3 16:52:14 UTC 2019


a simple file with MD and writing ELF cube files works. 
Can you simplify your example (smaller, less options, etc)
so that we can try to reproduce the error?



Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "yujia Xu" 
Sent by: cp... at googlegroups.com
Date: 12/22/2018 04:24PM
Subject: [CP2K:11080] Error: CPASSERT failed when printing ELF cube

Dear CP2K users,
I am running a MD type and want to print ELF cube file. I  added the section &ELF_CUBE on the section of FOECE_EVAL, however always got that error "  CPASSERT failed ,pw/realspace_grid_cube.F:144" .My system contains
224 atoms with copper and nitrogen, and previous calculation  worked out very well .
Here are my input and output files. Anyone could give me some advises?
Best regards!   
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[attachment "CuN.inp" removed by Jürg Hutter/at/UZH]
[attachment "CuN_out.rar" removed by Jürg Hutter/at/UZH]

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