[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


Hi

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?

regards

Juerg 

--------------------------------------------------------------
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,
Hello!
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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