Re: [QE-users] dielectric constant calculation

Graphene is a special material, you cannot just compute epsilon like that. It is officially a metal, hence its static epsilon is infinity. You should see that the better you do your calculation (i.e. more k-points), the higher value you get. Furthermore, its electric permittivity is strongly f

[QE-users] postoc position at UT Austin

Dear Users and Developers, A postdoc position is available in Prof. Yuanyue Liu’s group at The University of Texas at Austin. The group studies electron transport and electrochemistry in/of 2D material, using computational methods based on quantum/classic mechanics. More information about the grou

Re: [QE-users] bad convergence in field-effect configuration calculations

Dear Thomas, Thanks for the reply and have a nice vacation! Bin From: Dr. Thomas Brumme Sent: Tuesday, September 17, 2019 3:53:17 AM To: Bin Shao Cc: Quantum ESPRESSO users Forum Subject: Re: [QE-users] bad convergence in field-effect configuration

[QE-users] Can we calculate pressure from just relaxation result?

Hello I have some relaxation (not vc-relax) output files of the same unit cell, but with different volume. I used fractional coordinates (= crystal coordinates) and just slightly modified the cell parameters to compress / expand the volume, to calculate potential energy at given fixed volume c

[QE-users] dielectric constant calculation

Dear users, I am trying to calculate dielectric constants of graphene. I first relaxed the structure using the following pw.x input: &CONTROL calculation = 'relax' tstress = .true. tprnfor = .true. prefix = 'noiso' forc_conv_thr= 1.d-4 / &SYSTEM

Re: [QE-users] bad convergence in field-effect configuration calculations

Dear Bin, I have no clue if it could be done but it is definitely not implemented. There are problems: Firstly, changing the lattice also changes the doping charge per area and thus the dipole. Yes, this is calculated self-consistently anyways but in the total energy there're parts related

[QE-users] Projected DOS, and sumpdos.x for noncollinear calculation

Dear all, I have calculated the DOS and projected DOS for a crystal using ONCV pseudopotential. First I use a collinear calculation using scalar relativistic PP, the projection runs and the sumpdos.x works fine. To investigate the effects of Spin-Orbit Coupling, noncollinear calculation with Full R

Re: [QE-users] bad convergence in field-effect configuration calculations

Dear Thomas, Thank you so much for your reply! I redo the calculation with a lower doping level and hide the gate in the barrier as you suggested. The calculation successfully gets converged. However, I have another question that if we relax the lattice constant of 2D materials, e.g. graphene

[QE-users] PW_EXPORT on versino >6.4

Dear all, pw_export is not anymore in the makefile of PP in version >=6.4. Is there a special reason?  Is there a better way to obtain the direct wave functions in ascii format? (direct= not by summing over G) Thank you very much Antoine Jay Toulouse CNRS ___

Re: [QE-users] bad convergence in field-effect configuration calculations

Dear Bin, I can't check your input thoroughly as I'm on vacation, but there are 2 things I noticed: 1. The doping seems quite high - maybe you're close to the van Hove singularity which could explain problems. Can you try with less doping and then - if this converges - increase the doping

[QE-users] Materials Square: Easy-to-use web based materials simulation platform

Dear Quantum Espresso Users, We, Virtual Lab Inc., have released the 3rd version of “Materials Square” which is a web-based materials simulation service. Materials Square(https://www.materialssquare.com) provides a user-friendly simulation environment from modeling and input script generation t