[CP2K:6867] Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V

[Janos...@googlemail.com]

Dear Luis,

Have you made progress in therms of pseudo potentials for the b97m-v 
functional?
It would be interesting if Prof. Hutter's suggestion of PBE pseudos works 
for b97m-v as well. 

Otherwise for rev-vdW-DF2, Callsen and Hamanda have shown in Phys Rev B 91, 
195103 (2015), that PBE PAW potentials were sufficient. 


Best,

Janos




On Wednesday, August 5, 2015 at 9:47:28 AM UTC+2, jgh wrote:
>
> Hi 
>
> PBE pseudopotentials are a very good first guess and often good enough 
> for application using GGA functionals. Having a consistent set of 
> pseudos is certainly better but not always needed. 
> For first row atoms generating pseudos is rather trivial, beyond the first 
> row 
> it can be tricky and needs care and experience. 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: lar... at lbl.gov <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 08/04/2015 07:28PM 
> Subject: Re: [CP2K:6867] Optimize pseudopotential and Basis Set for 
> correlation-exchange functional B97M-V 
>
> Dear Juerg, 
> Thanks for the quick reply, this is great. I am fairly new to the DFT 
> world so I have a quick inquiry regarding the use of GTH PPs with mGGAs. 
> All the GTH pseudopotentials available in cp2k have been optimized for some 
> given GGA xc functionals. Do you think that optimizing an existing PP (e.g. 
> GTH-PBE) using the capability of cp2k to do so with the B97M-V xc 
> functional would be worth doing? Or will it be fundamentally wrong to use a 
> GGA-based PP for a mGGA? The energies that I am getting are very reasonable 
> even with the GTH-PBE (non-optimized for B97M-V) so I am not sure what the 
> "rigorous" option is. Thank you in advance! 
> Best,Luis   
>
> On Tuesday, August 4, 2015 at 5:33:43 AM UTC-7, jgh wrote:Hi 
>
>
>
> I have implemented a basic interface to LIBXC 3. If you 
>
> download the latest version of CP2K from the SVN Trunk you 
>
> can compile using the option __LIBXC3 instead of __LIBXC2 (see 
>
> arch file) and linking the corresponding version of libxc. 
>
>
>
> Now you still need to enable the new functionals available. 
>
> For this you need to change the file  xc/xc_libxc.F 
>
> For XC_MGGA_XC_B97M_V you can un-comment line 2702 in that file. 
>
> For other functionals you have to add a corresponding line of 
>
> code with the correct name and id number. 
>
>
>
> Finally, the stress tensor is not implemented for meta-functionals 
>
> (and functionals the use the laplacian of the density). 
>
>
>
> I have attached an input file that worked for me, giving correct 
>
> forces in a debug run. 
>
>
>
> 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: lar... at lbl.gov 
>
> Sent by: cp... at googlegroups.com 
>
> Date: 08/03/2015 11:05PM 
>
> Subject: [CP2K:6863] Optimize pseudopotential and Basis Set for 
> correlation-exchange functional B97M-V 
>
>
>
> Dear cp2k users and developers, 
>
> I want to study water using the new meta-GGA xc functional B97M-V 
> (developed by Mardirossian and Head-Gordon), which can be used in cp2k 
> through libxc. I have been doing some tests on the water dimer binding 
> energy using multiple PPs and basis sets on the GPW framework, and it seems 
> that the energies agree fairly well with even all-electron calculations in 
> QChem with same basis sets and xc functional. 
>
> While the energies seem reasonable, when I run a finite difference check 
> on forces using cp2k (the debug option), B97M-V fails the test (i.e. the 
> analytical and the numerical calculated forces don't agree) for most 
> pseudopotentials and basis sets. In fact, it only passes the tests when the 
> GTH basis functions (DZTV, TZV2P, QZV3P) are used together with the GTH-PBE 
> pseudopotentials. However, I cannot get any combination of PPs or basis 
> sets and the B97M-V that passes the finite differences check in stresses (I 
> have attached an input file that I used as an example). 
>
> I am not sure if optimizing either the basis set or the pseudopotential 
> for B97M-V will help with passing the finite difference check or not (if 
> anybody suggests this route and has any guidelines I would greatly 
> appreciate it as I have never used these capability of cp2k before). 
> Otherwise, I am not sure what other options I have.  
>
> Best,Luis 
>
>
>
>
>
>
>
> -- 
>
>
>
> 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. 
>
>
>
>
>
>
>
> [attachment "water.inp" removed by Jürg Hutter/at/UZH] 
>
> [attachment "water.xyz" removed by Jürg Hutter/at/UZH] 
>
>
>
>
>
> -- 
>
> 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/20160624/87ded249/attachment.htm>