Re: [QE-users] weird errors when linking with libxc

With libxc only a few functionals - those "(with libxc)" and a few others - currently work. Paolo On Sat, Mar 2, 2019 at 9:15 PM Michal Krompiec wrote: > Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and > without external libxc (built with the same compilers, using

Re: [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4

Did you really want to use the same PP for both Fe and Cr? ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Cr 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Cu 63.546 Cu.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF Ye === Ye Luo, Ph.D. Computational

Re: [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark

1. You are looking at the wrong numbers, please check out the WALL instead of CPU. 2. With 2 threads per core you are using hardware threads (HT) which share the resource of physical cores. On a few architectures, HT do boost performance of QE, on most architectures, HT can play nothing or even

[QE-users] weird errors when linking with libxc

Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and without external libxc (built with the same compilers, using either xconfigure recipe or the supplied configure). Without libxc, the tests pass without any problems, but with libxc, at least some pw_atom tests fail, for