Dear GuangPing, that is exactly what I expected reading the UserGuide. But in fact, without setting "COOP.Write true" no WFSX file is generated in my case, with the input fdf file attached in my first mail. With the COOP setting, ALL the wavefunctions are plotted, and this is not what I need. Can you check my input file please?
Thanks, C. Motta 2010/11/5 Guangping Zhang <[email protected]> > Dear Carlo and Salvador, > In order to get .WSFX file generated by siesta (beyond 3.0-b) we should > just do the following setting: > WriteWaveFunctions T > WaveFuncKPointsScale ReciprocalLatticeVectors (or pi/a as you wish) > %block WaveFuncKPoints > 0.000 0.000 0.000 from 1 to 2 # Gamma point wavefunctions 1 to 2 > %endblock WaveFuncKPoints > > And these are enough. > I am using siesta-3.0-rc2，and go well with the settting above. > > Best. > > Guangping Zhang > ------------------------------ > 发件人: "Barraza-lopez, Salvador" <[email protected]> > 发送时间: 2010-11-05 00:09 > 主 题: Re: [SIESTA-L] Output of Wavefunction > 收件人: [email protected] > > > Hi Carlo, > > so what did you do? > Was it just an error in your input file? > I am facing a similar problem; I beleive my input file is correct. Can you > share the info on how you solved the problem? > Thanks, > -Salvador. > > ------------------------------ > *From: *"Carlo Motta" <[email protected]> > *To: *[email protected] > *Sent: *Thursday, November 4, 2010 11:44:03 AM > *Subject: *Re: [SIESTA-L] Output of Wavefunction > > Yes, now it is working, > > Thank you, > > C.Motta > > 2010/11/4 Slimane Haffad <[email protected]> > >> is the program generate an WFSX file with the command : COOP.Write ??? >> >> --- En date de : *Jeu 4.11.10, Carlo Motta <[email protected]>* a >> écrit : >> >> >> De: Carlo Motta <[email protected]> >> Objet: Re: [SIESTA-L] Output of Wavefunction >> À: [email protected] >> Date: Jeudi 4 novembre 2010, 15h57 >> >> >> I am using siesta-3.0-rc2. >> >> Regards, >> Carlo >> >> 2010/11/4 Nicolas Leconte >> <[email protected]<http://mc/[email protected]> >> > >> >> Which version of Siesta are you using? .WFSX has been introduced for >> Siesta3.0... >> >> Sincerely, >> Nicolas >> >> >> On Thu, Nov 4, 2010 at 3:17 PM, Carlo Motta >> <[email protected]<http://mc/[email protected]> >> > wrote: >> >> Dear SIESTA users, >> >> I am trying to plot the HOMO and LUMO of an isolated molecule (BDT). >> I am following the instructions of the UserGuide, I get in the output the >> files .PLD and .DIM, but siesta does not generate the WFSX file. >> I have attached my input file. >> >> Please, can you give me a suggestion? >> >> Thank you, >> >> C. Motta >> >> >> >> >
