[QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material

Hi everyone! I am trying to calculate SOC band-structure for a 2D material. I was able to do calculation without SOC using input_dft = "vdW-DF-obk8" However, by setting up SOC calculations using the following input tags I get the following error. Which type of vdW functional is compatible with

[QE-users] Error in restart of neb.x

Dear QE users, When I restart a neb.x with same setting, a error will occur: string_method =neb restart_mode =restart opt_scheme=broyden num_of_images =10 nstep_path=

[QE-users] Spontaneous polarization in monolayer

Hi , I reproduced your PRL paper on NbN monolayers https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.037601. I am following the steps as described by Quantum espresso example file on PbTiO3. But with this method, I am getting really weird numbers for polarization (really large number

Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

On 15/02/2024 09:56, RABONE Jeremy wrote: It is no great problem since these calculations are fine using finite differences, but I was just curious as to what has happened and whether it was intentional (i.e. should calculations that were done using the old version be considered more approxima

[QE-users] Fail in test cut off energy

Dear all I am trying to test cut off energy using a shell.This is the file I input #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 64 source /public3/soft/modules/module.sh module load mpi/intel/17.0.7-thc export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH name='Si.ecut'