Re: [QE-users] Testing Al PBE pseudo

Hi all, I figured this out and since the question seems to have popped up at least twice before in the QE forum without a clear answer I thought it may be worth mentioning the solution. The answer seems to be that the configts card needs to use the valence states only. Namely, in my case: confi

[QE-users] Error in running thermo_pw

Dear users, I'm trying to run thermo_pw example23. Following is my thermo_control file. But when I run the calculation, I get the following error: *ERROR:* %% task # 4 from thermo_readin : error # 50

Re: [QE-users] Ground state of DFT+U

Dear Malte, please see below. Il giorno lun 24 ago 2020 alle ore 19:34 Malte Sachs < malte.sa...@chemie.uni-marburg.de> ha scritto: > Dear DFT+U experts, > > I am wondering how to know what is the ground state of a DFT+U > calculation from an ab initio point of view. As approximated DFT is not >