[CP2K:8026] Regarding the availability of exchange correlation function

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

Hi

some minimal examples (for testing purposes) for MSST are available at

cp2k/tests

Fist/regtest-1-2/argon_msst_damped.inp:    ENSEMBLE MSST_DAMPED
Fist/regtest-1-2/argon_msst.inp:    ENSEMBLE MSST
Fist/regtest-6/C_tersoff.inp:    ENSEMBLE MSST

These examples are using classical force fields. For AIMD you have to
change the method related sections. Have a look for other ensembles, e.g.

QS/regtest-dft-vdw-corr-3/argon10.inp

The Armiento & Mattsson 05 functionals are available through the use
of libxc. Please check about availability of libxc versions for 
different cp2k versions. 
The easy solution is to upgrade to the latest versions.

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: cp... at googlegroups.com
From: ravi rajom 
Sent by: cp... at googlegroups.com
Date: 07/31/2016 09:08AM
Subject: [CP2K:8026] Regarding the availability of exchange correlation function

Hi there,
I am a new user of cp2k. I want to do shock wave compression simulation utilizing the MSST constraint available in cp2k. Even though there are numerous exercises are available to play around and to learn how to do scripting for cp2k, but for ab-initio MD (AIMD) in conjuction with MSST is not vailable, can you please provide me a sample template input for this MSST simulation to learn ?

I'm using cp2k 2.4 version with Ubuntu 14.4, is the Armiento & Mattsson 05 exchange correlation available ?

Thank you very much for your help.



Best regards,

Ravi
      




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