Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

On Fri, Apr 23, 2021 at 5:29 AM Raj wrote: > I took BLAS SCALAPACK LAPACK and FFT LIBS directory link from intel > advisor website. > why? take what "configure" says -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy

Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

Hello Fabrizio,Thank you for the reply.  Here I am including the word document in which I have clearly explained all the steps I followed. I am getting one error with make pw command which says make libupf is failed. I guess the reason would be wrong scalapack library? I took BLAS SCALAPACK LAPACK

[QE-users] QE GPU docker at NVIDIA NGC memory hang

Hi, I was wondering if anyone here tried the NGC docker image on 1 card and it worked? it keeps giving the error message: 0: ALLOCATE: 14730730704 bytes requested; status = 2(out of memory) even specifying more OMP num threads, increasing i/o, decreasing k pts it only works though on very

Re: [QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

Hello, compatibility with the recent libxc version 5.1.3 still hasn't been fully checked in QE, however, I managed to run a few tests with QE6.7 with no problems, both with libxc 5.1.2 and 5.1.3 (in QE6.7 there should be no need to change xc_f90 to xc_f03 anywhere). Has your QE code been modified

[QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

Dear all,I have compiled qE 6.7 with libxc library successfully. I have downloaded SCAN pp files from QE website. I have tried commands with input_dft=’scan’ and ‘mgga_x_scan mgga_c_scan’. IT is showing error like dft method scan is unrecognized. I am sure that libxc library is successfully linked

[QE-users] Vibration calculation using ph.x

Hello users, As a part of my project, I need to calculate the vibration for the slab I prepared. I am calculating the vibrations by using ph.x along with pw.x relaxation of the slab. The issue is it is taking a lot of time. Due to the size of slab, I am running my calculation on cloud server.

Re: [QE-users] effect of "pot_extrapolation" and "wfc_extrapolation" in MD

On Tue, Apr 20, 2021 at 7:22 PM Sergey Lisenkov wrote: I thought pot/wfc extrapolation was supposed to help. it was supposed to help, but in practice it doesn't more often than not (at least in the current implementation, that moreover produces a disproportionate amount of I/O) Paolo --