Dear Yaohua( ??,am I right?), A similar question has just been asked by Aris, see it here: http://www.democritos.it/pipermail/pw_forum/2011-June/021005.html <http://www.democritos.it/pipermail/pw_forum/2011-June/021005.html> Some good suggestions are given after this mail.
You may also need post processing packages to read the binary files in order to extract information useful to you. For example, you can try with pp.x to calculate the charge density, or pdos.x to project wavefunctions into atomic orbitals, which gives you both intuitive and quantitative understanding of the eigen wavefunctions. There is also a more flexible way. Find the file $espresso/PW/pw_restart.f90, there's a subroutine called write_this_wfc, the complex wave function you want is stored in the variable evc( : , : ). You already know what to do now, right? :) Simply add some lines to print them and go to $espresso directory, make all. If no errors are reported, run the calculation again, you will get the explicite wavefunction as output. If you have already done the calculation and don't want to repeat it. Try to see the write_wfc subroutine in $espresso/Module/xml_io_base. f90, then you will find the format how qe writes wfc into binary files, try to write some codes to read it. Hope these can give you some help. Best wishes -- ------------------------------------------------------- Ge Xiaochuan, Ph.D. Condensed Matter Sector SISSA via Bonomea, 265 34136 Trieste ITALY -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/8761e76a/attachment-0001.htm
