Dear Aleksandar, Thanks again for your kind helps. We have figured out what happened in my case. Because I am carrying out calculations for single molecules, I did not specify LatticeConstant. But LatticeConstant need to be specified so that the %block WaveFuncKPoints could be read successfully by SIESTA and therefore the information of selected wave functions would be written in an independent WFSX file. So it seems that I was just being stupid all the time. But now such a relief... Great!
Wish you have a great day and future... Sincerely, Xiaoning Computational Physics & Materials Science Postdoc@KAUST Personal Web: https://xzang1990.wixsite.com/website On Tue, Feb 12, 2019 at 1:19 PM Aleksandar Tomovic <atomo...@ipb.ac.rs> wrote: > Dear Xiaoning, > > you are correct, i made the mistake, COOP.write T is for *.fullBZ.WFSX. > In your inital post there > is # in front of COOP.write T, have you removed it? If you did and there > is still no WFSX file that is odd, > and i'm not sure what to do in that case. I hope that someone else will > also post answer, because i never had that experience. > Please find attached a word document where i explained procedure that i > have used to obtain images wave functions. > > King regards and best of luck with siesta, sometimes it can be nerve > wrecking!:) > > -- > Aleksandar Tomovic > Institute of Physics Belgrade > Pregrevica 118, 11080 Belgrade, Serbia > http://www.ipb.ac.rs/ > > > > On 2019-02-12 07:18, Xiaoning Zang wrote: > > Dear Aleksandar, > > > > Thank you very much for your kind response. According to my > > understanding when COOP.Write is T then we will get *.fullBZ.WFSX > > which includes all wave functions; and we are supposed to get > > systemlabel.WFSX no matter whether WriteWaveFunctions is T or F. I > > have tried to enable WriteWaveFunctions but still no systemlabel.WFSX. > > > > > > I never used Denchar before. And would be very happy if could get > > instructions from you. That will be very helpful. Again thank you very > > much... > > > > Sincerely, > > Xiaoning > > > > On Tue, Feb 12, 2019 at 2:18 AM Aleksandar Tomovic > > <atomo...@ipb.ac.rs> wrote: > > > >> Dear Xiaoning, > >> > >> i'm currently running version of siesta 4.1-b3 and today i tried > >> 4.1-b4 > >> > >> in my input i have following lines: > >> > >> WriteDenchar T > >> > >> WriteWaveFunctions T > >> > >> I get following output files (which are required for denchar): > >> SystemLabel.PLD > >> SystemLabel.DIM > >> SystemLabel.DM > >> ChemicalSpecies.ion (one for each chemical species) > >> > >> and SystemLabel.fullBZ.WFSX which contains all of the wave > >> functions. > >> > >> If in your input you have: > >> > >> #WriteWaveFunctions .true. > >> > >> it is not going to work because # is used for comment and the whole > >> line > >> will be disregarded. > >> > >> Have you used denchar before? > >> I can send you some instructions how to do it if you need. > >> > >> Kind regards, > >> > >> -- > >> Aleksandar Tomovic > >> Institute of Physics Belgrade > >> Pregrevica 118 [1], 11080 Belgrade, Serbia > >> http://www.ipb.ac.rs/ > >> > >> On 2019-02-11 12:48, Xiaoning Zang wrote: > >>> Dear Siesta users, > >>> > >>> I need to get the real-space wave functions of molecules using > >> denchar > >>> which requires the output file WFSX from SIESTA. However according > >> to > >>> the manuscript I add the following to the input fdf file > >>> > >>> #setup for preparing files required by Denchar > >>> %block WaveFuncKPoints > >>> 0.000 0.000 0.000 from 1 to 2 #wave functions > >>> %endblock WaveFuncKPoints > >>> #COOP.Write .true. #this will give all wfs > >>> #WriteWaveFunctions .true. > >>> WriteDenchar .true. > >>> but no WFSX is generated. > >>> I have been googling online and people are having this problem but > >> did > >>> not find an solution to it so far. Does anyone know what is going > >> on? > >>> is this an installation problem (how to compile)? > >>> Thank you very much for possible helps... > >>> > >>> Sincerely, > >>> Xiaoning > >>> > >>> Computational Physics & Materials Science > >>> Postdoc@KAUST > >>> Personal Web: https://xzang1990.wixsite.com/website > >>> > >>> ------------------------- > >>> This message and its contents, including attachments are intended > >>> solely for the original recipient. If you are not the intended > >>> recipient or have received this message in error, please notify me > >>> immediately and delete this message from your computer system. Any > >>> unauthorized use or distribution is prohibited. Please consider > >> the > >>> environment before printing this email. > > -- > > > > Sincerely, > > Xiaoning > > > > Computational Physics & Materials Science > > Postdoc@KAUST > > Personal Web: https://xzang1990.wixsite.com/website > > > > ------------------------- > > This message and its contents, including attachments are intended > > solely for the original recipient. If you are not the intended > > recipient or have received this message in error, please notify me > > immediately and delete this message from your computer system. Any > > unauthorized use or distribution is prohibited. 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