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. Please consider the > > environment before printing this email. > > > > Links: > > ------ > > [1] > > https://maps.google.com/?q=Pregrevica+118&entry=gmail&source=g > > -- 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.
