[CP2K:9344] First time (last year) properly running input file, molecule stable but the same Input file today running molecules bond is broken and molecule collapse.

[hut... at chem.uzh.ch]

Hi

there is something profoundly wrong with your second simulation.
See for example the total energy (-1215 vs. -551 a.u.).
Try to establish a correct wavefunction with the new setup using
the ENERGY runtype.

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: cp2k <cp... at googlegroups.com>
From: Maiyel vaganan 
Sent by: cp... at googlegroups.com
Date: 09/02/2017 06:50AM
Subject: [CP2K:9344] First time (last year)  properly running input file, molecule stable but the same Input file today running  molecules bond is broken and molecule collapse.

Dear Sir/Madam,

                   
 I am Maiyelvaganan currently working on cp2k software 4.1 version.The
input file was feed to older version of cp2k software 4.0 and
the output file and co-ordinates were properly generated.When the
same Input file is feed to cp2k software 4.1 version the output
file is generated with co-ordinate file but the molecules bond is broken and
molecule eventually collapse. I request your help and your valuable
comments regarding the problems which may be due to  upgraded software
version or computer node problem......here with attached input files( which are properly
running and problematic input file ) and output files( which are properly
running and problematic output file)
1.waterpbe is  properly running input,output file and 2.waterpbe problematic input,output file

 

Eagerly waiting  for your comments.

 

Warm Regards

Maiyelvanganan K.R

 



-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.



[attachment "1.waterpbe.inp" removed by Jürg Hutter/at/UZH]
[attachment "1.waterpbe.out" removed by Jürg Hutter/at/UZH]
[attachment "2.waterpbe.inp" removed by Jürg Hutter/at/UZH]
[attachment "2.waterpbe.out" removed by Jürg Hutter/at/UZH]