[QE-users] Blue moon ensemble calculations in quantum espresso

and I couldn't find any discussion on this in the forums either. I would really appreciate if someone could point me in the right direction to compute blue moon ensemble averages with the QE code. Thanks and regards, Payal Chaudhary [https://ucomm.unl.edu/images/email-signature/Nebraska

[QE-users] [SPAM] Re: Blue moon ensemble calculations in quantum espresso

Dear Giovanni, Thank you for the resources, they're very helpful. I didn't know that PLUMED can be used with newer versions of Quantum Espresso, I'll give it a try! Best regards, Payal [https://ucomm.unl.edu/images/email-signature/Nebraska_N_RGB_small_on_white.gif] Payal Chau

[QE-users] [SPAM] Re: Re: Blue moon ensemble calculations in quantum espresso

/Nebraska_N_RGB_small_on_white.gif] Payal Chaudhary Graduate Research Asst University of Nebraska–Lincoln Chemical & Biomolecular Engineering 212 Othmer Hall, Lincoln, NE 68588 From: Paolo Giannozzi Sent: Wednesday, December 14, 2022 2:58 AM To: Payal Chaudhary Subject: Re: [QE-u

[QE-users] Problems with DFT+U and spin-orbit coupling

cutoff, k-points and degauss values but the error persists. I am using QE version 6.3. Thanks and regards, Payal Chaudhary Senior graduate IIT (BHU) Varanasi India ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org

Re: [QE-users] Problems with DFT+U and spin-orbit coupling

I'm attaching the input files here. On Mon, Oct 22, 2018 at 10:30 AM Payal Chaudhary 5-Yr IDD Material Sci. & Tech. wrote: > Dear users, > > I am trying to do DFT+U calculations on a system which involves spin-orbit > coupling. When the calculations are done without c