[CP2K:8640] Tersoff potentials with many elements

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Feb 6 14:34:49 UTC 2017

Thank you. I have fixed this bug in the Trunk SVN version.


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: Michele Gusso 
Sent by: cp... at googlegroups.com
Date: 02/03/2017 02:17PM
Subject: [CP2K:8640] Tersoff potentials with many elements

Dear developers,
it seems  that there is a bug when using tersoff potentials with more than one element.The SUBROUTINE read_tersoff_section in file  force_fields_input.F fills the cp2k variables of the various potentials pairs,always with the same (i.e. the first) data set of tersoff potentials read from the input file.I think that the lines of the kind:CALL section_vals_val_get(tersoff_section, "A", r_val=nonbonded%pot(start+isec)%pot%set(1)%tersoff%A)should be changed in CALL section_vals_val_get(tersoff_section, "A", i_rep_section=isec,r_val=nonbonded%pot(start+isec)%pot%set(1)%tersoff%A)
Could you please check if I am correct ? (note that if this is correct the same should be done also for siepmann potentials).I have attached the input file I have used for this test.Thank you for your kind help.
Best regards,Michele Gusso


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

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