[QE-users] QE calculation stops abruptly at 'CG style diagonalization'

Hello all, I am trying to run an scf calculation for calculating charge density for my system (~450 carbon atoms, a massive graphene sheet). But the calculation always stops at the same point 'CG style diagonalization..' or 'starting wfcs are randomized' if I used david style diagonalization.I

Re: [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

The two U terms applied to the two crystallographically distinct Mn atoms (opposite spin arrangement). Still, I'm expecting to get similar values for both as they are in chemically identical environments, similar to the NiO reference. Thanks, Hooman On Fri, Feb 21, 2020 at 2:29 PM Manu Hegde

Re: [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

looks like you are applying U twice for Mn atom. what's the difference between Mn1 and Mn2 site?. different symmetry?. you may have to think about it. Manu On Fri, Feb 21, 2020 at 2:45 PM Hooman Yaghoobnejad Asl wrote: > Dear all, > The following must be an easy fix. I just started to use hp.x

[QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

Dear all, The following must be an easy fix. I just started to use hp.x for LiMnO2 (hypothetical structure), which is a magnetic (AFM) insulator. I followed the example02 of the HP code (NiO U parameter) and it worked as expected. I do the same sequence for the above structure (i.e., magnetic

Re: [QE-users] use of blas from amd-optimized libflame 2.1 causes test failures in epw tests

Another note, there seem to be problems using FFTW interface of MKL export MKL_DEBUG_CPU_TYPE=5 with  AMD cpus. To get around this problem, one hast to additionally set export MKL_CBWR=AUTO Kind regards, Tobias On 2/3/20 8:46 AM, Tobias Kloeffel wrote: Recently I played around with some AMD

Re: [QE-users] forcing cubic symmetry for a slab

Dear Julien, A slab can never be cubic. At most it can be forced to remain tetragonal. But I see that your perovskite contains formamidinium cations. Even if you force the dimensions of the bulk cell to remain cubic, the internal symmetry after relaxation will not be cubic; those organic

[QE-users] speed up the phonon calculation of large cells

Dear experts and developers, I am calculating the phonon DOS of several large cells (30~90 atoms per unit cell). I found the calculation took too much time and if there is anything wrong, I need to wait at least I got some results. Could you give me some advice on how to speed up the

Re: [QE-users] More Questions About SCF "Atom Charges"

On Thu, Feb 20, 2020 at 4:03 PM Victor Bermudez wrote: My question is this: How can the NO2 "charge" decrease from 7.8 to > <1.0 > Have you tried to do a SCF calculation for a snapshot with small charges? If you do not get the same (or at least, very similar) numbers, there is