Re: [QE-users] cholesky Error

If your sure there's nothing wrong with your structure or your input parameters, then you can try to add 'nd 1' to your script when you submit it like: pw.x -nd 1 -inp name.rx.in > name.rx.out This worked for me. Laurens Siemons Van: users namens Amin Mirzai

[QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear QE community, I am a new user of Quantum espresso simulation package. I installed 6.2.1 Quantum espresso in the Linux-X86_64-INTEL-MPI. I want to find out the binding energy of O_ad at various sites(top,bridge,hcp and fcc) on Pt-surface and Pt-Ni alloy surface. In the beginning, i have tried

Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear Venkataramana Imandi, Possibly the bridge site is a saddle point but the symmetry is not perfect, so the symmetry constrain does not fix the atom from moving toward a lower-energy site. I would try arranging the surface so that for example the x axis is the reaction coordinate for diff

[QE-users] Subscription

Dear friend I would like to know if I am actually subscribed to the list; if not, may you register me? Thank you very much. Best regards. -- -- Dr. Pablo García Risueño ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-esp

Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear Ari, Sorry, I didn't mention that I also tried by fixing coordinate of O_ad at a bridge position. It resulted the Pt atoms moving, in such way that O_ad becomes three-fold site(either fcc or hcp). With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. On Tue, Apr 10,

Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear Venkataramana Imandi, Since you have fixed the lowest layers of the substrate, it sounds quasi impossible that only few layers would have moved that much (the interaction between the layers should be larger than the corrugation of the potential energy surface of the oxygen). Of course

Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear Ari, What shall i do now. The wrong in the input file coordinates or system description. Can you give more hints. Even increasing system size (present 24 atoms to 48 Pt atoms), the results remain same. With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. On Tue, Ap

Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface

Dear Ari, I misunderstood your message. I ask you whether you got stable O_ad position at a bridge site. With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. On Tue, Apr 10, 2018 at 3:50 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > Dear Ari, > >

Re: [QE-users] cholesky Error

Thanks Laurens. I have already figured out that in my case this error appears due to digitalization. When I changed the diag. from david to cg and changed the target value or approximation pressure for the cell, I managed to avoid the error. However, I have submitted the way you have suggested.

Re: [QE-users] Subscription

Of course you are. You may verify whether you are receiving mail or not by looking at the archives. We have heard reports of people not receiving any messages, but the mailing list seems to work perfectly, so it might be a problem of misconfiguration of spam filters on your side. Paolo On Tue, Ap

Re: [QE-users] magnetism in hematite (alpha-Fe2O3)

Dear all, There was a mistake in transforming the magnetic ordering from the primitive cell to the conventional cell. I fixed this and the results of both calculations agree. For the benefit of any readers I'm posting here the correct spin order on the Fe ions in the conventional cell: Fe1 0.

[QE-users] QHA Error: from find_min_mur_pol : error # 1 minimum not found

Dear all, I am trying to do a QHA analyses of a material with symmorphic group D_3h with space group P63/mmc. A BZ sampling was done at unshifted 12x12x1 with q-point sampling as 10x10x1. I have choosen three geometries (two about the central relaxed one) and obtained the minimum energy configurat

[QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

Dear QE users, Simulation cell parameters are same in the VASP and QE. In both cases, simulation started from the same input structure. I am using 6.2.1 version of QE. QE: I used the BFGS for geometry optimization, Davidson diagonalization for electronic scf and Pt(Pt.pbe-nd-rrkjus.UPF), O(O.pbe-r

Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

Dear Venkataramana Try to decrease conv_thr below 1.0e-9 It might be that the one you are looking for is a local minimum with a  small barrier; convergence threshold in &electrons is quite high and your forces may be too inaccurate to stay around the local minimum ( always supposing that your