Dear Carlo and Salvador, I am using the following lines to write a *WFSX file for a chosen interval of energies (using siesta-3.0-b):
COOP.Write true WFS.EnergyMin -9.40 eV WFS.EnergyMax -1.00 eV (e.g. energies (eigenvalues) between -9.4 and -1.0 eV). The other method that also works, as Guangping wrote: WaveFuncKPointsScale pi/a %block WaveFuncKPoints 0.0 0.0 0.0 from 150 to 160 %endblock WaveFuncKpoints The same results with WriteWaveFunctions either true of false. Longoutput true or false does not seem to make a difference (I use Longoutput true as default, but WFSX file is not written, unless I specifically request it as above). Regards, Natalia On Fri, Nov 5, 2010 at 2:10 PM, Barraza-lopez, Salvador < [email protected]> wrote: > 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. > > ------------------------------ > > *From: *"Carlo Motta" <[email protected]> > *To: *[email protected] > *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" <[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 >>> >>> >>> >>> >> > > > -- > 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 >
