[QE-users] Fwd: NEB.X : Chemical adsorption

-- Forwarded message -- From: sahar mohammadi Date: 23 May 2018 at 14:58 Subject: NEB.X : Chemical adsorption To: Quantum Espresso users Forum Hello Dear QE users I want to simulate chemical adsorption and reaction

[QE-users] NEB.X : Chemical adsorption

Hello Dear QE users I want to simulate chemical adsorption and reaction of gas molecules using QE. My question is this : can I relax all possible configurations of gas on material and then choose the most stable adsorbed configuration from Relaxation as the "final state" for NEB calculations? or

Re: [QE-users] error with Xspectra in version 6.2

This is strange, bu without more information about your calculation (input, output, execution command and the core file in question), my guess is that it is just a human error. Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Wed, 23 May 2018, 09:56 Juliana

Re: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge

Dear Dr. Andrey In some difficult cases of convergence. I used of degauss = 0.05D0 v alue. I work with N-doped-graphene system and this has worked for me. I hope that this can help you. Best regards, Christian A. Celaya - Mensaje original - De: "Andrey Chibisov"

Re: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge

Dear Christian,I tried to change beta mixing =0.6 and I found out that the convergence didn't achive appropriate value. 23.05.2018, 00:29, "Christian A. Celaya López" :> Hi Dr. Andrey>> Try modifying your beta mixing = 0.3-0.7, in that range.>> I think that can help you.>>

[QE-users] error with Xspectra in version 6.2

Hello, everybody! I'm having trouble with Xspectra in the 6.2.1 version of QE. It always fails with this message: ERROR reading the core wavefunction file If I run the same calculation with the same core wave function file in another machine with te version 6.1, I don't get this error. Do you