[CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"

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

Hi

If you specify a c-vector of length 0.000, the volume of your cell is 0!

     &CELL
       A     9.863     0.000     0.000
       B     4.932     8.542     0.000
       C     0.000     0.000     0.000
       PERIODIC  XYZ
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL

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: anyu... at gmail.com
Sent by: cp... at googlegroups.com
Date: 01/03/2017 10:37AM
Subject: [CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"

Dear all,
I want to do the cell_opt for the 4X4X2 graphite, but the output file always showed that" An invalid set of cell vectors was specified. The determinant det(h) is too small ". Could anyone tell me the reasons for this? The attachments are my input and output files.Thanks very much for all your help!

BestYun



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[attachment "cell_opt2.inp" removed by Jürg Hutter/at/UZH]
[attachment "output" removed by Jürg Hutter/at/UZH]