[Pw_forum] Why the same input file resulted in differnt output results on different computers?

Dear QE developers, I found a strange behavior of my installed QE 5.1.1. I compiled Quantum Espresso 5.1.1 using the same compiler with the same library on the same OS (Ubuntu 14.04). I just run the same input file on different computers. However, I got different output files. One could

Re: [Pw_forum] [*] Re: [qe-gpu]

I do not know how you create such situation with such errors appearing on your system. My only suggestion is to cancel everything in your current directory, download again both QE 5.1.2 and QE-GPU v14.10.0 and start from the beginning. F > On May 29, 2015, at 5:58 AM, Anubhav Kumar

Re: [Pw_forum] QE-GPU

Dear Trinh, as reported in the README file, QE-GPU is a "plugin-like" type or package. A patch needs to be applied to QE old versions based on the combination QE & QE-GPU. It sounds obvious to me (but I will make the statement clear in the future release) that if you are using QE 5.1.2 and

[Pw_forum] Fw: SV: SV: SV: cif2cell enquiry TO MKONDRIN ( one file enclosed )

hi mkondrinthe email below, from the author of cif2cell, explains the reasons for havingzero forces for all copper and chromium atoms on the basis of the CIF file sitesymmetries; please find enclosed the cif fileregardsManuelPS the expected forces, qualitatively speaking are shown below (first 6

[Pw_forum] job vacancy announcement

Up to three software development engineer positions will be available as of late Summer / early Fall 2015, to work in the Condensed-Matter Theory and Simulation group of SISSA, Trieste, under the joint supervision of Stefano Baroni and Paolo Giannozzi (University of Udine), to work on the

[Pw_forum] vc-relax of R-3c structure does not converge

Dear QE community, I want to calculate the phonon diseprsion relation of PbTiO3 in the strucutre of R-3c spacegroup. First I did the vc-relax using the experimental lattice parameters. However, the scf calculation fails to converge within 100 iteration and the job exits with error. I have tried

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

Nicola Marzari wrote: > > > > Dear Manuel, > > > the only explanation to me is that the code didn't find all the > symmetries that should be there - either because the atomic positions > were not specified with enough accuracy (so the actual unit cell doesn't > have those symmetries) or (maybe?)

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

Sorry, just looked at your output (I hadn't realized there were attachments). The code found 12 symmetry operation - and it says that fractional translations are disabled. So it's not applying those symmetries that (I presume) would give you zero forces on Cu and Cr. Still, your atomic

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

Dear Manuel, the only explanation to me is that the code didn't find all the symmetries that should be there - either because the atomic positions were not specified with enough accuracy (so the actual unit cell doesn't have those symmetries) or (maybe?) there is something missing in the

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

Hi! I suppose that forces acting on atoms located on positions fixed by symmetry might indicate that the lattice constants are not optimal one (in fact they depend on pseudopotentials selected). So you should start from 'vc-relax' method and then proceed to 'scf' calculations. Hope this help.