Re: [QE-users] compiling QE with Ubuntu 22.04

Dear Matteo, I just tested with 22.04 and intel one API and the gitlab version with a simple ./configure --prefix=... worked without issues. On an older machine I had some obscure error related to git, which was simply solved by updating git. check if your LD_LIBRARY_PATH is properly set; I had

Re: [QE-users] Ensemble_DFT simulation

Thank you Paolo. I have just a small follow up question. Is ensemble_DFT suitable only for cluster inside vacuum in a box, or slab inside vacuum in a box? Or, with very careful choice of inputs we can apply ensemble_DFT for 3D cases too? For example; if I want to simulate a Cu supercell at

Re: [QE-users] problem with intel's OneAPI: for_stop_core_quiet

Dear Paolo, Thank you for your reply. This does help over the first occurence of this issue, however when libupf is later used in the compilation of pw.x it crashes again /usr/local/qe-7.1-intel21/src//upflib/libupf.a(sph_bes.o):/usr/local/qe-7.1-intel21/src/upflib/sph_bes.f90:62: more undefined

[QE-users] [SPAM] Re: problem with intel's OneAPI: for_stop_core_quiet

On 06/10/2022 07:07, Christoph Wolf wrote: virtual_v2.o: In function `MAIN__': */usr/local/qe-7.1-intel21/q-e-qe-7.1/upflib/virtual_v2.f90:102: undefined reference to `for_stop_core_quiet'* "virtual_v2.x" is the first executable that is produced when QE is compiled. "touch" it so that

[QE-users] [SPAM] Re: compiling QE with Ubuntu 22.04

The latest development version does not compile FoX by default: does it help? what is the error? Paolo On 06/10/2022 22:24, Matteo Cococcioni wrote: Dear QE users, has anybody managed to compile QE (any version) on a desktop with Ubuntu 22.04 (and intel compilers, mkl libraries)?

Re: [QE-users] Ensemble_DFT simulation

Thank you for reporting this. Some examples have been run years ago and things have changed meanwhile Paolo On 06/10/2022 08:30, KRISHNENDU MUKHERJEE wrote: Dear Community, Few days back I wrote to this forum regarding the zero values of the eigenvalues:

[QE-users] [SPAM] Re: Different SCF energy when # of MPI is changed

On 06/10/2022 09:18, Takahiro Chiba wrote: It does not always happen. For example, no discrepancy was found with the "ausurf" benchmark. Therefore, I expect there is something wrong with my input rather than compile/install issues. it's not necessarily something wrong in your input. Apparently

[QE-users] compiling QE with Ubuntu 22.04

Dear QE users, has anybody managed to compile QE (any version) on a desktop with Ubuntu 22.04 (and intel compilers, mkl libraries)? Unfortunately I had the bad idea to upgrade Ubuntu to the latest version and the compilation stopped working. Apparently the problem is sort of known. So I'm just

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Chris, I have fixed the code and now it should work: https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne,

Re: [QE-users] Different SCF energy when # of MPI is changed

Hi all, It does not always happen. For example, no discrepancy was found with the "ausurf" benchmark. Therefore, I expect there is something wrong with my input rather than compile/install issues. ---Sender--- Takahiro Chiba Grad. school of chem. sci. and eng., Hokkaido Univ. Group:

[QE-users] Different SCF energy when # of MPI is changed

Hi all, I found a discrepancy in total energy and total_magnetization even though I used the same input, the same pw.x, the same Intel libraries, and the same host. The only difference is the number of MPI processes. [image: mail2.png] Is it expected behavior? If not, can anyone give me advice?

[QE-users] Ensemble_DFT simulation

Dear Community, Few days back I wrote to this forum regarding the zero values of the eigenvalues: -- When I practised the example 08 given in CPV/examples, I got the note: NOTE : eigenvalues are not computed without ortho And the reported