#WriteWaveFunctions .true. is commented out. Remove the # and it should work. :)
Den man. 11. feb. 2019 kl. 22.19 skrev Xiaoning Zang < xiaoning.z...@kaust.edu.sa>: > 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. -- Kind regards Nick
