Re: [Pw_forum] vc-relax total energy increases at the last step

Dear Amir, Please read about Pulay stress. Google should provide ample reading on this topic. Best, Rob - Robert B. Wexler PhD Candidate in Chemistry University of Pennsylvania, 2018 rwex...@sas.upenn.edu (215) 801-8741

[Pw_forum] Total energy of solvated molecules

Dear QE users, I just worked example 1 in espresso-5.3.0/Environ/examples/ and obtained the following result for a water molecule in water solvent: !total energy = -34.06234148 Ry Harris-Foulkes estimate = -33.95165940 Ry estimated scf accuracy< 6

[Pw_forum] Documentation for fd_ef.x

Dear QE community, I want to calculate the phonons at Gamma and dielectric tensor for a molecular solid. Because the system is molecular, I need to use dispersion corrections, preferably TS, to get the correct structure and force constants. Since ph.x, to the best of my knowledge, cannot handle vd

Re: [Pw_forum] Documentation for fd_ef.x

On Sun, Feb 25, 2018 at 10:55 PM, Lorenzo Paulatto wrote: > > > On 02/25/2018 07:58 PM, Robert Wexler wrote: > > force constants. Since ph.x, to the best of my knowledge, cannot handle > > vdW corrections, > > ... QE version 5.1. > > The current versio

Re: [QE-users] calculation reaction pathways for carbon monoxide oxidation

Sahar, I think you'll want to perform a calculation using neb.x. You can find some examples here: https://github.com/maxhutch/quantum-espresso/tree/master/NEB/examples/ESM_example Good luck, Rob - Robert B. Wexler PhD Candidate in Chemistry University

Re: [QE-users] HSE XC - mismatch between energy- and force-minimizing bond length for H2 and O2

AM Tobias Kloeffel wrote: > Dear Robert Wexler, > > there are some additional force terms when using Vanderbilt Ultrasoft > pseudopotentials in HFX calculations. These are not implemented, and using > a more recent QE version will actually stop, because these force terms are > mi