I did several simulation using both input_dft='dft+d2' and
input_dft='dft+ts', but of course separately.
I misunderstood the use of vdW semiempirical correction. I am self-taught.
Sorry
Thank you very much Paolo
always patient with me !! :)
Il 08/07/2015 17:24, Paolo Giannozzi ha scritto:
On Wed, Jul 8, 2015 at 6:02 PM, Francesco Pelizza
<[email protected]
<mailto:[email protected]>> wrote:
I am wondering if when you want to use the input_dft='dft+d2'
input_dft='dft+ts'
did you really wrote in input " input_dft='dft+d2' " or 'dft+ts'? then
1) you shouldn't: input_dft should be used only to set van der Waals
non-local functionals; all other cases (semiempirical van der Waals
corrections) are sety using variable "vdw_corr".
2) you shouldn't use an old version of the code (newer ones check for
nonexistent DFT)
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax +39-0432-558222
<tel:%2B39-0432-558222>
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