Re: [QE-users] Compilation Error for QE 6.8 on MacOS 11.5

Paolo, This cleared up my compilation error. I appreciate the answer. Robert “Drew” Fleming, Ph.D. Assistant Professor of Mechanical Engineering Arkansas State University (870) 972-3743 roflem...@astate.edu On Sep 5, 2021, at 12:

[QE-users] NEB doesn't start

Dear All, I am using v. 6.7 and would like to run a NEB calculation. The job doesn't start and I get the following error message: Message from routine path_gen_inputs: key word BEGIN missing %% Error in routi

[QE-users] vloc_of_g , a deep understanding

Dear all, I am interested in understanding the calculation of pseudopotential in plane waves. I have started from the subroutine vloc_of_g.f90. I am aware of the fact that a separation of the short and long range part of the Coulomb potential is obtained by means of the error function, and the su

Re: [QE-users] NEB doesn't start

The command "neb.x -in *your-input-file*" should produce four files: neb.dat pw_1.in pw_2.in pw_3.in Does it? neb.dat should look like this: &PATH string_method = 'neb', num_of_images = 8, CI_scheme = 'auto', path_thr = 0.05, nstep_path= 100, opt_scheme=

Re: [QE-users] Problems compiling GIPAW with qe-6.8

On Tue, Sep 7, 2021 at 4:19 PM E.Lora wrote: By looking inside the q-e folder in fact there is no clib directory. in v6.8, the clib/ directory exists. In the development version, clib/ has been removed. BUT: you should compile GIPAW with the unmodified 6.8 version, not with the development one

[QE-users] Problems compiling GIPAW with qe-6.8

Hello I am compiling QE v6.8 normally without any issues by using ./configure --prefix=/home/lora/q-e/ MPIF90=mpif90 make pw ld1 pp However when trying to compile gipaw by writing in the terminal, inside the q-e directory make gipaw after a while compilation stops with an error: make[1]:

Re: [QE-users] vloc_of_g , a deep understanding

What we want to compute is V(\vec q) = (1/\Omega) \int V(r) e^{i\vec q \cdot \vec r}dr^3. V(r) contains an atomic part plus a term Ze^2 erf(r)/r removing the long-range term and is a function of |\vec r| only. The integral can be written in radial coordinates and integrated wrt \theta and \phi. FIn