Re: [QE-users] QE automatically converge centered cell to primitive ?

On Thu, Dec 23, 2021 at 3:51 PM Husak Michal wrote: We can probably decipher what is QE doing internally > no need to do that. You have in output the primitive cell and atoms in the primitive cell. You find what you call the "standard" cell, presumably the corresponding "P" one (the primitive

Re: [QE-users] QE automatically converge centered cell to primitive ?

I understand that Qunatum Espresso on its will change centered cell to primitive,not changing the overal symmetry ... It create equivalent descriptipn in lover system with primitive cell automatically ... And it change the crystallographic system and lattice parameters as well The question

Re: [QE-users] Compiling quantum espresso 7.0 with oneapi

Dear Paolp Thanks for your reply. It is oneapi 2021.3.0. LIANG From: Paolo Giannozzi Sent: Thursday, December 23, 2021 6:07 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Compiling quantum espresso 7.0 with

Re: [QE-users] Compiling quantum espresso 7.0 with oneapi

Which OneAPI version? The usual piece of advice applies: try to figure out whether a newer (or older) compiler version fixes the problem. Just noticed that the 2022.1 version of OneAPI is out. Paolo On Thu, Dec 23, 2021 at 10:45 AM LEUNG Clarence wrote: > Dear QE users and developers, > > > >

[QE-users] Quantum ESPRESSO v.7.0

Dear users and developers, the new version of Quantum ESPRESSO is available for download. Best wishes of good calculations, a merry Christmas and a happy new year Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy

[QE-users] Compiling quantum espresso 7.0 with oneapi

Dear QE users and developers, Recently, I compile the newest QE7.0 and QE6.8 with oneapi. However, error occur as follows: iteration # 1 ecut=75.00 Ry beta= 0.10 Davidson diagonalization with overlap forrtl: severe (174): SIGSEGV, segmentation fault occurred Image

Re: [QE-users] QE automatically converge centered cell to primitive ?

... and if you DO NOT supply the structure and atomic positions via the space group and Wyckoff positions, QE generates the structure you specified, not necessarily the one you wanted or expected :-) Paolo On Thu, Dec 23, 2021 at 10:25 AM Paolo Giannozzi wrote: > I am not sure I understand

Re: [QE-users] QE automatically converge centered cell to primitive ?

I am not sure I understand what you mean. If you supply the structure and atomic positions via the space group and Wyckoff positions, QE generates the primitive (smallest) unit cell and corresponding lattice. QE does not change the symmetry or the structure by its own will, unless there is a bug