[CP2K:8502] a cp2k input problem

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Dec 29 12:32:59 CET 2016


Hi

you have to delete the two &END on lines 30 and 31 (after 
STRESS_TENSOR ANALYTICAL).

You have to be careful with the Keywords and matching &ENDs.

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
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-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: yun an 
Sent by: cp... at googlegroups.com
Date: 12/29/2016 12:16PM
Subject: [CP2K:8502] a cp2k input problem

Dear sir/madam,
Sorry to trouble you. I am a new beginner for using CP2K, in the past few days I came across a problem.  I want to do the cell opt for the 2X2X2 graphite, but the output file always showed that" An invalid set of cell vectors was specified. The determinant det(h) is too small ". I don't find the solution for it. Could you help me to see what's the reson for it? Thank you very much.

The attachments are my input and output files. Thank you again and have a nice day.
Best regards,Sincerely,Yun



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[attachment "cell_opt1.inp" removed by Jürg Hutter/at/UZH]
[attachment "output" removed by Jürg Hutter/at/UZH]



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