I saw the same behavior. I had runs A and B. While run A finished with no problem, run B finished with no error, but the WFSX file was never written.
One thing I noticed is that I had the longoutput variable set to false in run B (this is the default); perhaps setting longoutput to true sets the COOP.Write to true and that's why sometimes it appears like this particular line is not needed. I have not checked on that though, maybe Carlo can verify this hypothesis ? I also agree that the COOP.Write is not written in the manual as a prerequisite to get the WFSX file, so at first it looks odd that runs finish with no error messages but the file is just not written. Thank you for your kind message Guan Ping, this is just to corroborate what Carlo is seeing in his runs, and to point to a possible source of where things are different in the input files, that I have not checked yet but may be a plausible explanation. Cheers, -Salvador. ----- Original Message ----- From: "Carlo Motta " <carlomotta84@ gmail .com> To: siesta-l@ uam .es Sent: Friday, November 5, 2010 9:58:31 AM Subject: Re: Re: [SIESTA-L] Output of Wavefunction 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" < s...@mail. gatech . edu > 发送时间 : 2010-11-05 00:09 主 题: Re: [SIESTA-L] Output of Wavefunction 收件人 : siesta-l@ uam .es 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 " < carlomotta84@ gmail .com > To: siesta-l@ uam .es 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 < haffad _ slimane @yahoo.fr > is the program generate an WFSX file with the command : COOP.Write ??? --- En date de : Jeu 4.11.10, Carlo Motta < carlomotta84@ gmail .com > a écrit : De: Carlo Motta < carlomotta84@ gmail .com > Objet : Re: [SIESTA-L] Output of Wavefunction À: siesta-l@ uam .es Date: Jeudi 4 novembre 2010, 15h57 I am using siesta-3.0-rc2. Regards, Carlo 2010/11/4 Nicolas Leconte < lecontenicolas @ gmail .com > 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 < carlomotta84@ gmail .com > 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 -- Salvador Barraza-Lopez Postdoctoral Fellow School of Physics The Georgia Institute of Technology Office N205 837 State Street Atlanta, Georgia 30332-0430 U.S.A Tel: (404) 894-0892 Fax: (404) 894-9958
