[Pw_forum] method to create high-symmetry k-paths?

Dear all! Sometimes I have to plot the phonon dispersion along a certain k-path (G->X->R…). Usually I pick the k-path in xcrysden, then run a band structure calculation with crystal_b, pick the k-path from the out-file and insert it into my matdyn in file. But that procedure, despite working

[Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

Dear QE experts I do a PP calculation to get the charge density minus superposition of atomic densities with the following input: prefix = 'ti' outdir = '/home/uriargaman/tmp8086/TMP_PLOTDELTARHO/' filplot = 'ti_delta_charge' plot_num= 9 / nfile = 1 filepp(1) =

[Pw_forum] plot charge density individually

Hello friends, I have a doubts in QE that how to plot charge density individually only for the bands which are crossing the Fermi level like Fermi surfaces.. -- With Regards, *Mr. Vipin Kumar* Ph*.*D*.* Research Scholar of Applied Physics *&* Ph.D. Councillor of Science Dept.*,*

[Pw_forum] 6.0 + environ

Dear all Do you know if the latest 6.0 version can work with the environ 0.2 plugin? Thanks in advance Giuseppe - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être

Re: [Pw_forum] Is there any effective way to reduce memory requirements in ph.x calculation?

It depends. There is a minimum below which there is no way to go. Paolo On Wed, Nov 2, 2016 at 4:13 AM, Yin Li wrote: > Dear QE community, > > Since my university's HPC has a maximum memory limitation for user, is > there any tricks which can reduce the memory requirement

Re: [Pw_forum] neb.x

Notice to everybody: - Please specify the QE version you are using - Please attach files instead of "cut-and-pasting" them into the message. The exact file format, with spaces and other invisible characters, may be important. In this case, it looks like there are initial spaces in NEB cards that

[Pw_forum] neb.x

Hi, I am trying to run a neb calculation but I obtain the following error message and an empty output file: "parsing_file_name: input.in forrtl: severe (24): end-of-file during read, unit 99, file /short/sb4/mxf562/QE/DIAMOND/CO-110-neb/input.in" my input file is : BEGIN BEGIN_PATH_INPUT