[QE-users] projwfc -> MOs ?

Hello QE users, The documentation for projwfc indicates that that QE wavefunctions may be projected onto GTOs for the purposes of construction of, e.g. Lowdin charges. Can the 'MOs' generated therein be output as, say, a MOLDEN-format file containing the equivalent GTOs? Than

[QE-users] Reliable critical point finding in the density without CRITIC2?

accurately evaluate the quantum stress tensor at these critical points. Can that be done accurately? Thanks, Steven Kirk --- Prof. Steven R. Kirk (steven.k...@cantab.net, su...@hunnu.edu.cn) 100 Talents of Hunan Award Recipient College of Chemistry and Chemical Engineering, Hunan Normal University 36

[Pw_forum] Wavefunction format documentation for PWSCF version 3.0

Hello, I have some old simulation results produced using PWSCF v3.0, specifically old input files, .wfc and .chdens files. I need to be able to extract the wavefunction information in order to calculate the Bohm quantum potential. Is there any documentation for the .wfc file format other than

[Pw_forum] Updating of Changelogs for new releases ?

Hello, Firstly, many thanks to the authors of these excellent codes for all their hard work and dedication. Would it be possible, when a new release is made (e.g. the recent 3.1.1 bugfix release), that the script 'cvs2cl.pl' be run to update the Changelog, otherwise users of release (non-CVS)

[Pw_forum] Evaluation of metallic/non-metallic conduction in carbon nanotubes

Hello, I want to conduct a set of calculations on carbon nanotubes of different diameters and chiralities to establish: 1. If they are metallic, i.e. conducting, along the nanotube length 2. If they are not metallic, evaluating the band gap Do I need to do an PW 'scf' run followed by a PW 'nscf