[Pw_forum] NEB restart from scratch

Dear all pw users, I performed neb calculations (espresso-5.0.2) with a 25 Ry cutoff and a 6 6 1 k-points grid. After reaching convergence, with the error on each image lower than the selected threshold, I tried to refine my calculations by increasing the cutoff up to 40 Ry, and by using more k

[Pw_forum] neb.x with v5.0.2

Thanks to all for your advice! Luca Dietz Bachelor of Science in Chemical Engineering Politecnico di Milano, Italy 2013/6/5 Gabriele Sclauzero > Dear Luca, > >thanks for reporting this problem. You still have two CO molecules in > the final image, but the problem is that the interpolatio

[Pw_forum] neb.x with v5.0.2

Engineering Politecnico di Milano, Italy 2013/6/1 Paolo Giannozzi > On Sat, 2013-06-01 at 17:18 +0200, paolo paoli100 wrote: > > > I set atomic positions of the first and last image, but after running > > the first iteration, the file.crd has showed atomic positions > > d

[Pw_forum] neb.x with v5.0.2

Dear all pw users, I tried to do neb calculations with the new version of quantum-ESPRESSO, v5.0.2. I set atomic positions of the first and last image, but after running the first iteration, the file.crd has showed atomic positions different from the ones I choose. In the last image, a ?-? appear