[QE-users] efield_cart value

Dear colleagues, I'm trying to study a effect electric field on electronic structure of B-doped silicene. My question is what is really value of efield_cart? Manual says efield_cart in Ry a.u.=36.3609*10^10 V/m. So, I applied 1V/m, 10 V/m, and 100 V/m, but I did not find out any changes in

[QE-users] phonon frequencies at Gamma using qplot = .true. along K-Gamma-L

Dear experts, To calculate the phonon along a specific path of BZ (K-Gamma-L) for Si, I used qplot = .true. and q_in_band_form = .true. (taking 2 points in between). Surprisingly, I got the following frequencies at Gamma, q = (0.0 0.0 0.0 )

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] RE: Hydrogen pseudopotential file error:

I think that version of the code is too old for that pseudopotential file kind regards On 6/23/19 5:14 PM, Rajesh Raju wrote: Hi, I have attached all the files for reference. We use a python program for generating nanoclusters and the line for running the QE is included there (aprun -n 24

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] RE: Hydrogen pseudopotential file error:

Some recent PP files are not backward-compatible. I think it is sufficient to remove the PP_GIPAW_CORE_ORBITALS section. Paolo On Sun, Jun 23, 2019 at 5:15 PM Rajesh Raju wrote: > Hi, > > I have attached all the files for reference. We use a python program for > generating nanoclusters and the

[QE-users] Self-consistency does not converge

Dear QE users, I am trying to optimize the adsorption system that contain Fe2O3 substrate and single-layer graphene.Firstly,I tested the conventional unit cell of Fe2O3 and obtained results close to the experimental data,these results include band gaps、lattice constant and magnetic moment.Then

[QE-users] [SUSPECT ATTACHMENT REMOVED] RE: Hydrogen pseudopotential file error:

Hi, I have attached all the files for reference. We use a python program for generating nanoclusters and the line for running the QE is included there (aprun -n 24 pw.x -in input.in > output.out). The RunQELig.py will generate input.in. The pseudopotential files are attached below. I

Re: [QE-users] Hydrogen pseudopotential file error:

I have attached the error file also which starts with the following lines: Can you please help me to fix this error Hello, in order to help you we need: 1. input file 2. the pseudopotential files in question 3. the version of the code you are using, and how you compile and run it regards --

[QE-users] Hydrogen pseudopotential file error:

Hi all, My recent calculation exhibit some strange error that I have not seen before. It is showing some error for reading the pseudopotential file H.pbe-kjpaw_psl.1.0.0.UPF for H and the calculation terminates. The output shows the following last lines: Current dimensions of program