[CP2K:6863] Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V

lar... at lbl.gov lar... at lbl.gov
Tue Aug 4 17:28:32 UTC 2015

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!


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 
> <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: 08/03/2015 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 
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> [attachment "water.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "water.xyz" removed by Jürg Hutter/at/UZH] 
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