[CP2K:7056] Re: Molecular crystal in a triclinic cell

S Ling lingsa... at gmail.com
Thu Oct 15 00:26:56 CEST 2015


Hi

You may download it from here:

http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/data/dftd3.dat?format=raw

The parameter file was not affected by that bug, and you can use it with
your current executable.

SL


On 14 October 2015 at 22:24, Alex <nedo... at gmail.com> wrote:

> It's 14486, so I guess we're safe. Problem is actually loading the
> parameter file, because ./dftd3.dat no longer works and I have no
> permissions for the cluster's cp2k install directory.
> Can it be downloaded separately from the CP2K repo into the local
> directory and, if so, what would be the version to trust?
>
> Thanks,
>
> Alex
>
> On Wednesday, October 14, 2015 at 3:19:22 PM UTC-6, S Ling wrote:
>>
>> Hi
>>
>> I think the bug was fixed about one year ago. Please have a look at your
>> output, and find the line "CP2K| source code revision number:". If the
>> number after "svn:" is bigger than 14413, then the bug should have been
>> fixed. Otherwise, please follow Prof Hutter's suggestion.
>>
>> SL
>>
>>
>> On 14 October 2015 at 20:11, Alex <ned... at gmail.com> wrote:
>>
>>> Our cluster has the 2.6 developer version installed. Is this fresh
>>> enough?
>>>
>>> Thank you,
>>>
>>> Alex
>>>
>>>
>>> On Wednesday, October 14, 2015 at 1:33:38 AM UTC-6, jgh wrote:
>>>>
>>>> Hi
>>>>
>>>> there was a recent bug fix for the C9 term in the D3 method
>>>> for periodic systems.
>>>> Please use a recent version (2.6 or later) or switch this term off.
>>>>
>>>> CALCULATE_C9_TERM  FALSE
>>>>
>>>> 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: Alex
>>>> Sent by: cp... at googlegroups.com
>>>> Date: 10/14/2015 12:25AM
>>>> Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell
>>>>
>>>> Thanks a lot. The default cutoff is ~20 angstroms, according to the
>>>> manual, which is actually almost equal to my cell size in the longest
>>>> direction (22 A). I suppose, default would be acceptable for the very first
>>>> try.
>>>> Again, thank you.
>>>> Alex
>>>>
>>>> On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:Hi
>>>> Please try the following setting, and it should work, but you may need
>>>> to check the convergence of R_CUTOFF (check the online manual for the
>>>> default setting):
>>>>      &XC
>>>>        &XC_FUNCTIONAL  PBE
>>>>        &END XC_FUNCTIONAL
>>>>        &VDW_POTENTIAL
>>>>          POTENTIAL_TYPE  PAIR_POTENTIAL
>>>>          &PAIR_POTENTIAL
>>>>            TYPE  DFTD3
>>>>            PARAMETER_FILE_NAME ./dftd3.dat
>>>>            REFERENCE_FUNCTIONAL PBE
>>>>            CALCULATE_C9_TERM  T
>>>>          &END PAIR_POTENTIAL
>>>>        &END VDW_POTENTIAL
>>>>      &END XC
>>>> SL
>>>> On 13 October 2015 at 21:59, Alex <ned... at gmail.com> wrote:
>>>> Hello again,
>>>> As Matt suggested, the two-step optimization went more smoothly. As one
>>>> might expect, the PBE + non-local vdw term result in underestimated (by at
>>>> least 30%) cohesive energy and underestimated material density. Can someone
>>>> help me with anything ready to use for the DFT+D3 scheme (p. 14 of
>>>> http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) in
>>>> CP2K? I checked out the supplement to the Grimme paper (
>>>> http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78),
>>>> but this info is a bit beyond my level of expertise in these calculations.
>>>> I am using CP2K v. 2.4.0.
>>>> Thanks a bunch.
>>>> Alex
>>>>
>>>>
>>>>
>>>>
>>>>
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>>>>
>>>>
>>>>
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