[CP2K:8502] a cp2k input problem

anyu... at gmail.com anyu... at gmail.com
Wed Jan 11 15:17:25 CET 2017


Dear Juerg,

It's worked, thank you very much for the help!

Best regards,
Yun

在 2016年12月29日星期四 UTC+8下午7:33:04,jgh写道:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: yun an 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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