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, >>>>>> >>>>> >>>> >> >
