Dear all QE users, i am new user; i would like to calculate InSb band structure by GW PBE. i tried it with GWL and i have a result on gamma point only and i would all the band structure. So i have a question : GWL treats only gamma point or it could done calculation for various kpoints ? If yes how it does ?
in another part,i am trying SternheimerGW application linked with QE. currently, i work with QE6.2.0. And when i launch gw.x after scf calculation (which runs and converges well) from tutorial for Si, i have the following error (in attached fil i put the gw.out): evaluate self energy for k = ( 0.0000 0.0000 0.0000 ) Error in routine sigma.f90 (2): error opening ./tmp/_gw0/si.coul1 stopping ... i obtained the same for the second Li example and the another found in examples folder. I tried also on QE6.3 with the same Si tutorial abd i have the following error which is different and i don't know why ? ######## T E R N H E I M E R http://www.sternheimergw.org/ ### ### ### ## ####### # # ### ## ### # ## # ### ## # # ## # ##### # # # # # /// ##### \\\ # # # # # /// #### \\\ # # # # # /// ### \\\ # ######### # # # # ((( ### ))) # # # # # # \\\ ### ### /// # # # # # # \\\ ### ### /// # # # # # # \\\ ### ### /// # ## ### ### ########## ########### # # Program SternheimerGW v.0.15 starts on 5Apr2019 at 10:52:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Please cite SternheimerGW as: M. Schlipf, H. Lambert, N. Zibouche, and F. Giustino, SternheimerGW, paper in preparation, URL http://www.sternheimergw.org To increase the reproducibility of your results you can mention the git description of this version: unknown other relevant papers: H. Lambert and F. Giustino, Phys. Rev. B 88, 075117 (2013) F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 81, 115105 (201 0) Reading data from directory: ./tmp/si.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PZ ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 235 235 85 2277 2277 531 Coulomb Perturbations for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ggens (2): mismatch in number of G-vectors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% someone can explain at what these errors are due to ? thanks in advance for your answer, Anne-Sophie
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