Ok tht means by using the same if i get same bond lengths etc thn? On 08-Aug-2016 9:40 pm, "gagandeep Kaur" <[email protected]> wrote:
> Yes u can after testing it for your system.. > > > Sent from Samsung Mobile > > > -------- Original message -------- > From: Riya Rogers > Date:08/08/2016 9:03 PM (GMT+05:30) > To: [email protected] > Subject: Re: [SIESTA-L] VDW Calculations > > Thank u Camps but for gga n lda its ok to download right? > > On 08-Aug-2016 6:48 pm, "I. Camps" <[email protected]> wrote: > >> Read the manual for the ATOM program. In the manual you will get >> orientation about the structure of the INP file and what fields on it you >> can change in order to generate your own pseudo with/without spin >> polarization, relativistic effect, semi-core states, other functionals >> (like vdWs), etc. >> >> []'s, >> >> Camps >> >> On Mon, Aug 8, 2016 at 5:58 AM, Gagandeep kaur <[email protected]> >> wrote: >> >>> Hi all.. >>> My question is in continuation with Riya Rogers answer. She wrote >>> >>> I think for gga n lda its ok bt i m nt sure. But fr vdw etc it should >>> change. >>> >>> Change in what sense .I mean just change .xc functional to vdw or >>> completely new generation using ATOM program. >>> >>> Thanks in anticipation. >>> >>> On Mon, Aug 8, 2016 at 1:46 PM, Riya Rogers <[email protected]> >>> wrote: >>> >>>> I think for gga n lda its ok bt i m nt sure. But fr vdw etc it should >>>> change. >>>> >>>> On 08-Aug-2016 1:29 pm, "Seyed Mohammad Tabatabaei" <[email protected]> >>>> wrote: >>>> >>>>> That is also my question. It seems that no one is going to help. >>>>> >>>>> On Mon, Aug 8, 2016 at 11:49 AM, Riya Rogers <[email protected]> >>>>> wrote: >>>>> >>>>>> Dear all >>>>>> >>>>>> If I am using GGA PBE and I used psedopotentials from siesta site. >>>>>> >>>>>> Should I generate or is it ok to proceed with it? >>>>>> >>>>>> Please clarify... >>>>>> >>>>>> Thanks >>>>>> >>>>>> On 04-Aug-2016 9:56 pm, "gagandeep Kaur" <[email protected]> >>>>>> wrote: >>>>>> >>>>>>> Thanks sir..bt wat abt .psf files?? >>>>>>> >>>>>>> >>>>>>> Sent from Samsung Mobile >>>>>>> >>>>>>> >>>>>>> -------- Original message -------- >>>>>>> From: Seyed Mohammad Tabatabaei >>>>>>> Date:04/08/2016 6:49 PM (GMT+05:30) >>>>>>> To: [email protected] >>>>>>> Subject: Re: [SIESTA-L] VDW Calculations >>>>>>> >>>>>>> Hi, >>>>>>> >>>>>>> I think you should set the following flags in your fdf file: >>>>>>> >>>>>>> XC.Functional VDW >>>>>>> XC.authors DRSLL >>>>>>> >>>>>>> Bests, >>>>>>> Mohammad, >>>>>>> >>>>>> >>>>> >>> >>
