[CP2K:7052] Re: Molecular crystal in a triclinic cell

[Alex]

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 <javascript:>> 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 
>>>
>>>
>>>
>>>
>>>
>>> -- 
>>>
>>> You received this message because you are subscribed to the Google 
>>> Groups "cp2k" group. 
>>>
>>> To unsubscribe from this group and stop receiving emails from it, send 
>>> an email to cp2k+... at googlegroups.com. 
>>>
>>> To post to this group, send email to cp... at googlegroups.com. 
>>>
>>> Visit this group at http://groups.google.com/group/cp2k. 
>>>
>>> For more options, visit https://groups.google.com/d/optout. 
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> -- 
>>>
>>> You received this message because you are subscribed to the Google 
>>> Groups "cp2k" group. 
>>>
>>> To unsubscribe from this group and stop receiving emails from it, send 
>>> an email to cp2k+... at googlegroups.com. 
>>>
>>> To post to this group, send email to cp... at googlegroups.com. 
>>>
>>> Visit this group at http://groups.google.com/group/cp2k. 
>>>
>>> For more options, visit https://groups.google.com/d/optout. 
>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151014/18da0fd2/attachment.htm>