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 <[email protected]>:
On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava <
[email protected]> 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: <[email protected]>
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