Dear Afsal, Thank you very much for your comment. I have figured out that I need to define lattice in my case. In another word the above input will work if I define LatticeConstant and LatticeVectors although my system is just one molecule.
Sincerely, Xiaoning On Wed, Feb 13, 2019 at 12:05 AM KAREEKUNNAN Afsal <af...@jaist.ac.jp> wrote: > Dear Xiaoning, > > I think you need to put the following lines in the input file to generate > the WFSX file. > > WFS.Write.For.Bands .true. > WFS.Band.Min 1 > WFS.Band.Max 10 > > Kind regards, > Afsal > JAIST, Japan > > ------------------------------ > *From: *"Xiaoning Zang" <xiaoning.z...@kaust.edu.sa> > *To: *siesta-l@uam.es > *Sent: *Monday, February 11, 2019 8:48:46 PM > *Subject: *[SIESTA-L] Issue of writing WFSX file > > 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.
