Dear Prof. Paulatto, I want to know one more thing about charge density visualization. If I have understood properly your answer , to visualize the contribution from a specific point "k" and band "n", which is the square modulus of the wavefunction \psi_{k,n}, first I have to do a scf calculation on a regular k-mesh, secondly I have to do a nscf calculation at that particular "kpoint" in the BZ and then I have to run pp.x with "plot_num =7" and "*kpoint =1" (is this correct?*). I am not sure about *"kpoint=1"* because in the scf output file "kpoint=1" means the \Gamma point.
Thanks a lot. With Regards, Koushik MS student JNCASR Bangalore-560064 India > Dear PW users, > I need some clarifications on the input file of pp.x. In the &inputpp > namelist, what does the "kpoint" mean? > To be specific, If I want to visualize the charge density of a > particular band ("kband") at any arbitrary k-point in the Brillouin > zone (e.g at Gamma (0, 0, 0) and Z(0, 0, 0.5)) what "kpoint" (integer) > values should I specify in each case in the &inputpp namelist? > Thanks in advance. Dear Koushik, the charge density is obtained after a sum over the occupied k-points and bands, so you cannot print it for a single k-point. On the other hand, you can plot the contribution from a specific point "k" and band "n", which is the square modulus of the wavefunction \psi_{k,n}. The value of "kpoint" in &inputpp is the index of the k-point, as listed in the output of pw.x. If you want to plot a specific point that is not in the list you will have to do a nscf calculation first. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- * * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130504/d5dba380/attachment.html