Re: [QE-users] Silicon conductivity

Dear everybody.I was able start the Si input file for My input file for complex bands was:    outdir = '/home/achibisov/pwcond/tmp/' prefixl='Si' band_file = 'bands.Si' ikind=0 energy0=7.0d0 denergy=-0.2d0 ewind=4.d0 epsproj=1.d-4/ 1 0.0 0.0 1.070 But I can not get correct band structure for bulk

[QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

Dear Malte, My test system is a U bearing compound. Since I intended to carry on a phonon calculation I used a very small force convergence threshold (forc_conv_thr) of 1.0D-7 and an even smaller convergence for total energy (etot_conv_thr) of 1.0D-9 for ionic minimization.

Re: [QE-users] users Digest, Vol 133, Issue 18

Dear Malte, My test system is a U bearing compound. Since I intended to carry on a phonon calculation I used a very small force convergence threshold (forc_conv_thr) of 1.0D-7 and an even smaller convergence for total energy (etot_conv_thr) of 1.0D-9 for ionic minimization.

Re: [QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

Hello Sudip, In fact the pseudopotentials of Lanthanides of the pslibrary include 4f and 4d orbitals, which make them incredibly hard but very transferable. I'll recommend once in a lifetime, to read the accompaning paper Andrea Dal Corso, Computational Materials Science 95, 337-350, 2014. Also,

Re: [QE-users] Query reg. kpoints.x

Hi the program is in the PW/tools/ directory, just go there and type make kpoints.x -- I am assuming you have already run the configure script on the main directory otherwise do it before compiling -- the program will prompt  you  for all the needed input info so need of input file.