[QE-users] Can i determine fracture point when applying strain?

Hello QE users I red this paper in which stress-strain curve was determined using quantum espresso. I tried following their steps and got a curve, but the curve continues forever, the stress never reaches zero to indicate that the material fractured Is

[QE-users] Current state of parallelization methods (in-QE vs. library OMP/ELPA)

Dear all, after I found a nice speed-up with MKL (I know, that's common knowledge - though getting it to pick up Scalapack with OpenMPI isn't so much), I'd like to finally know how to build QE to achieve best performance (which varies for specific systems/models of course). Basically I intend

Re: [QE-users] convergence criterion?

Dear all, also, as mentioned several times in this mailing list: 1) extensive tests for the pseudopotentials have been done, and are reported here: https://www.materialscloud.org/discover/sssp/table/efficiency 2) same for kpoints and convergence tolerance

Re: [QE-users] Negative Core Electron Binding Energy

Dear Carlos Calculation of XPS lines are tricky. First of all you are not simulating a real ionization process, but the reaction of the ground state valence electrons of your system to the change of pseudopotential. The related Delta_scf energy can be used to estimate the XPS chemical

[QE-users] AiiDA Hackathon: developing code plugins and robust scientific workflows @ Cineca, Bologna, Italy

Dear all, this to call your attention to an upcoming MaX event: AiiDA Hackathon: developing code plugins and robust scientific workflows @ Cineca, Bologna, Italy The hackathon will take place from February 17 (after lunchtime) to 21 (until lunchtime) at Cineca: Via Magnanelli, 6/3, 40033

Re: [QE-users] oscillating pressure during vc-relax

On Tue, Jan 14, 2020 at 9:44 PM Matthew Marcus wrote: > Is there interesting physics behind the oscillation? unlikely. This kind of oscillation - that should not happen - typically indicates that there is some mismatch in the calculation of energy and stresses. It may also be related to the

Re: [QE-users] Energy calculation

Well, maybe because in your first calculation you had two atoms, and 64 in the second one.You should try to see if multiplying -107.10 by 64/2 improve the comparison L. On 16/01/2020 06:23, Pooja Vyas wrote: Initially I had run my input script with ecut=100Ry and k-points= 11 11 11 1

Re: [QE-users] Error compiling qe5.1 linked to libbeef-v0.1.1, “Nonexistent include directory .. [-Wmissing-include-dirs]”

Dear Paolo, Once again, thank you very much for the quick reply. I considered your last suggestion, but before of doing so, I tried to compile qe using intel compilers and (to my surprise) it finally succeeded!. Since the procedure that worked for me include details not described so far in

[QE-users] Energy calculation

Initially I had run my input script with ecut=100Ry and k-points= 11 11 11 1 1 1. At that time my energy was -107.10Ry. During this run, I had specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5) For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the calculated energy was

[QE-users] (no subject)

Can you tell me the steps to create the interaction kernel file needed to apply vdW-DF? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org