<div dir="ltr"><div><div>Dear all we will try to clean up dft-d3 this week.<br><br></div>thank you for your reports<br><br></div>Layla<br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-04-16 12:14 GMT+02:00 Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Paolo<br>
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<br>
<br>
vdw_corr='grimme-d3',<br>
input_dft='b3lyp',<br>
<br>
is refused because of this hardcoded definition in core.f90<br>
<br>
case ("b3-lyp")<br>
rs6 =0.278672<br>
s18 =1.466677<br>
rs18=4.606311<br>
<br>
with the final stop<br>
<br>
call stoprun( 'functional name unknown' )<br>
<br>
I've substituted b3lyp-->b3-lyp in all entries of core.f90 and everything seems to work correctly...<br>
<br>
HTH<br>
Giuseppe<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
Quoting Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava <<br>
<a href="mailto:priyashrivastava16@gmail.com" target="_blank">priyashrivastava16@gmail.com</a>> wrote:<br>
<br>
1. Do i need to compile dft-d3 again or is it pre-compiled already when i<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
first installed qe-6.2.1 by make all<br>
<br>
</blockquote>
<br>
it is already compiled, no need to do anything<br>
<br>
2. if not then which tag should i use to invoke dft-d3 calculation<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
</blockquote>
<br>
unfortunately the documentation of DFT-D3 is missing. Use vadiable<br>
vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3',<br>
'DFT-D3', 'dft-d3'<br>
<br>
Also for dft-d2 , i have generated the parameters by running<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
generate_vdw_kernel_table.x<br>
<br>
</blockquote>
<br>
generate_vdw_kernel_table.x produces a file used by vdW-DF and similar<br>
non-local functionals. No relation with dft-d2.<br>
<br>
PAolo<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
</blockquote>
<br>
<br>
<br></div></div><span class="HOEnZb"><font color="#888888">
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></font></span><div class="HOEnZb"><div class="h5"><br>
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