Dear all, as a further possibility, the pieces of code needed to read wfcs and charge density are also distributed with espresso as a general purpose library
~espresso/PP/qexml.f90 where "general purpose" means that there is no reference to any specific module in espresso except the iotk library (needed to parse xml). hope it helps andrea > You can find the necessary details in the following links: > http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#How_is_the_charge_density_.28the_potential.2C_etc..29_stored.3F_What_position_in_real_space_corresponds_to_an_array_value.3F > http://www.quantum-espresso.org/wiki/index.php/Developer_Manual#File_Formats > > Prasenjit. > > 2008/10/7 yumin qian <yuminqian at gmail.com> > >> I need to write a small program to do some post -process calcualtion , >> and I need to read in the wave function and charge density , But I >> don't know the data structure of the wave function evc(npwx,nbnd) or >> evc(npwx*npol,nbnd) in noncolinear case ,In LSDA case what about the >> spin part of wavefunction ?and what is the mean of npol ( >> number of coordinates of wfc) ? >> thank you >> >> -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dip. Fisica, Univ. di Modena e Reggio E. (Italy) Tel: +39 059 2055301; Fax: +39 059 374794; Skype: andrea_ferretti URL: http://www.nanoscience.unimo.it Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
