Re: [QE-users] DFT-D3 in Quantum espresso
Dear all we will try to clean up dft-d3 this week. thank you for your reports Layla 2018-04-16 12:14 GMT+02:00 Giuseppe Mattioli : > > Dear Paolo > I've tested the DFT-D3 implementation, and I report that there are > differences in functional names between the standard Modules/funct.f90 list > and the dft-d3/core.f90 list. A regular input such as this > > vdw_corr='grimme-d3', > input_dft='b3lyp', > > is refused because of this hardcoded definition in core.f90 > > case ("b3-lyp") >rs6 =0.278672 >s18 =1.466677 >rs18=4.606311 > > with the final stop > > call stoprun( 'functional name unknown' ) > > I've substituted b3lyp-->b3-lyp in all entries of core.f90 and everything > seems to work correctly... > > HTH > Giuseppe > > > > Quoting Paolo Giannozzi : > > On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava < >> priyashrivastav...@gmail.com> wrote: >> >> 1. Do i need to compile dft-d3 again or is it pre-compiled already when i >> >>> first installed qe-6.2.1 by make all >>> >>> >> it is already compiled, no need to do anything >> >> 2. if not then which tag should i use to invoke dft-d3 calculation >> >>> >>> >> unfortunately the documentation of DFT-D3 is missing. Use vadiable >> vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3', >> 'DFT-D3', 'dft-d3' >> >> Also for dft-d2 , i have generated the parameters by running >> >>> generate_vdw_kernel_table.x >>> >>> >> generate_vdw_kernel_table.x produces a file used by vdW-DF and similar >> non-local functionals. No relation with dft-d2. >> >> PAolo >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: > > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] DFT-D3 in Quantum espresso
Dear Paolo I've tested the DFT-D3 implementation, and I report that there are differences in functional names between the standard Modules/funct.f90 list and the dft-d3/core.f90 list. A regular input such as this vdw_corr='grimme-d3', input_dft='b3lyp', is refused because of this hardcoded definition in core.f90 case ("b3-lyp") rs6 =0.278672 s18 =1.466677 rs18=4.606311 with the final stop call stoprun( 'functional name unknown' ) I've substituted b3lyp-->b3-lyp in all entries of core.f90 and everything seems to work correctly... HTH Giuseppe Quoting Paolo Giannozzi : On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava < priyashrivastav...@gmail.com> wrote: 1. Do i need to compile dft-d3 again or is it pre-compiled already when i first installed qe-6.2.1 by make all it is already compiled, no need to do anything 2. if not then which tag should i use to invoke dft-d3 calculation unfortunately the documentation of DFT-D3 is missing. Use vadiable vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' Also for dft-d2 , i have generated the parameters by running generate_vdw_kernel_table.x generate_vdw_kernel_table.x produces a file used by vdW-DF and similar non-local functionals. No relation with dft-d2. PAolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] DFT-D3 in Quantum espresso
On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava < priyashrivastav...@gmail.com> wrote: 1. Do i need to compile dft-d3 again or is it pre-compiled already when i > first installed qe-6.2.1 by make all > it is already compiled, no need to do anything 2. if not then which tag should i use to invoke dft-d3 calculation > unfortunately the documentation of DFT-D3 is missing. Use vadiable vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' Also for dft-d2 , i have generated the parameters by running > generate_vdw_kernel_table.x > generate_vdw_kernel_table.x produces a file used by vdW-DF and similar non-local functionals. No relation with dft-d2. PAolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users