outpur pressure in NVT calculation

[TZU-JEN LIN]

Dear all CP2K users

I want to output pressure during NVT simulation.
In the MOTION/PRINT section, I add STRESS in it, but I can not find any pressure information in the output file.

What is the correct way to output thermodynamic data in CP2K
The attachment is my input file.

Cheers,
Tzu-Jen Lin

[hut...@chem.uzh.ch]

Hi

you need to specify in addition (see manual)

CP2K_INPUT / FORCE_EVAL / STRESS_TENSOR ANALYTICAL

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: TZU-JEN LIN
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Date: 03/09/2015 11:49AM
Subject: [CP2K:6209] outpur pressure in NVT calculation

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