Re: [QE-users] input file format for earlier QE versions

2019-10-21 Thread Paolo Giannozzi
Isn't "make doc" working? It uses a script (dev-tools/helpdoc) based on tcl/tk. From the main Makefile: # NOTICE about "make doc": in order to build the .html and .txt # documentation in Doc, "tcl", "tcllib", "xsltproc" are needed Paolo On Mon, Oct 21, 2019 at 6:29 PM José Carlos Conesa Cegarra

[QE-users] input file format for earlier QE versions

2019-10-21 Thread José Carlos Conesa Cegarra
Hi, I am interested in some earlier QE versions, for which the detailed instructions for the input files (e.g. INPUT_PW) existed only in the .def format. How can one transform this format into an easier to handle one, like .html or .txt? Thanks in advance, -- José C. Conesa Instituto de

[QE-users] NEB calculation issue with 'fixed' atoms

2019-10-21 Thread Laurent Pizzagalli
Dear all, I encountered a weird and unexpected behavior when running a NEB calculation with QE. In this calculation, several (boundary) atoms are fixed. All initial images were provided in the input file, with the required flags "1 1 1" for mobile and "0 0 0" for fixed atoms. However, during