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]> 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]> 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
