Re: [QE-users] Looking for systems that are difficult to converge with SCF

Dear John, I don't know if somebody already answered but I have some general input: What I found really difficult to converge are magnetic systems with SOC (i.e., full-relativistic calculations with unpaired spins). A typical example I was interested in (even if I cannot provide an input atm) a

[QE-users] ENVIRON in QE-6.2.1

Hi, I have trying to add ENVIRON extension with the compiled 6.2.1. I'm following the same protocol given the ENVIRON documentation. 1. after ./install/addsonpatch.sh Environ Environ/src Modules -patch * I will try to patch needed files for integrated compilation ... -- Executing pre script sed

[QE-users] ENVIRON in QE

Dear users and developers of QE, Hi, I have been trying to add ENVIRON extension with the compiled 6.2.1. I'm following the same protocol given the ENVIRON documentation. 1. after ./install/addsonpatch.sh Environ Environ/src Modules -patch I'm getting * I will try to patch needed files for int