[Pw_forum] Problems computing cholensky

Dear all, I'm a master student chemistry and I'm using QE (v. 6.1) for a relax calculation of a rutile 101 slab with a vacuum above it. I'm getting the famous error: %% Error in routine cdiaghg (161):

[Pw_forum] LPZ functional in ld1.x

Hello all, Does anyone know what the LPZ XC functional is? scalar relativistic calculation atomic number is 42.00 dft =LPZ lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation = LPZ ( 0 1 0 0 0 0)

Re: [Pw_forum] LPZ functional in ld1.x

I don't think there is any such functional (in fact the code is interpreting it as "no exchange" and "PZ=Perdew-Zunger correlation"). Where did you find the output you report? Paolo On Fri, Feb 23, 2018 at 2:16 PM, wrote: > > Hello all, > > Does anyone know what the LPZ XC

Re: [Pw_forum] Problems computing cholensky

Hello Laurens Siemons, Although I am not one of the experts, I had the same problem in one of the scf runs I was doing for a GW calculation. Because of the high number of bands and ecutwfc that I needed to use and in order to get any results, I had to run the simulation on 100 cores. The