EPW Forum

Hello, I'm working on calculating a TMD (Transition Metal Dichalcogenide) channel consisting of about 400-500 atoms using Quantum Espresso. During the SCF calculation, I found that it requires approximately 2TB of RAM. Is this normal? Also, can EPW software handle calculations involving 400-500 atom...

Hi everyone, I have a problem with conductivity when EPW calculate at low temperature (4-10K). As shown in the figure below, at extremely low temperature, conductivity does not rise as expected. I would like to ask if there is a way to calculate the problem at low temperature in epw. This is my inpu...

At the same of this quation I also want to know what is this output file mean in epw3.out and is it normal for it if I make my k-point in mos2 from 6*6*1 change to 10*10*1 the Adaptative smearing el-ph Max is become to 10.918895?? Progression iq (fine) = 100/ 6492 Adaptative smearing el-ph = Min: 2....

Dear all I try to use bigger k-point and q-point and energy cutoff in calculate mos2 mobility and conductivity. This is my inputfile scf.in &control calculation='scf' prefix='mos2' outdir='./' pseudo_dir = './' verbosity = 'high', / &system ibrav= 4, celldm(1) = 6.02019 celldm(3) = 5.33626 ntyp = 2,...

I fix this answer thx.

Dear develop: I have some questions about calculating conductivity. I tried different tags for vme, but I got different conductivity values in epw2.out. vme = dipole &inputepw prefix = 'pb' outdir = './' dvscf_dir = './save' elph = .true. epbwrite = .true. epbread = .false. epwwrite = .true. epwread...

Dear stiwari : I can run epw.x in parallel, but there is still an error when calculating the conductivity value. In the 2024 school assignment, the calculated conductivity for lead has an error of 3^0.5. ============================================================================================= BT...

Dear stiwari : This is my epw.in input file -- &inputepw prefix = 'pb', amass(1) = 207.2 outdir = './' elph = .true. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 4 bands_skipped = 'exclude_bands = 1-5' wannierize = .true. num_iter = 300 dis_win_max = 21 dis_win_m...

Hello, I'm trying to reproduce the Pb in 2023 school. I use the qe-7.3 and epw 5.8 which epw is in q-e-qe-7.3, I use module intel/2023, intelmpi/2021.11 to compiled the epw code. But when i reproduce the Pb in parallel i have some error. jobscript #!/bin/bash #SBATCH -A MST113098 #SBATCH -J pb_tut #...

Hello all,
I tried to repeat the tutorial from the EPW School 2023, but when I repeated the conductivity calculation, it always came out lower than the answer provided by the EPW School.
I want to know if my job is wrong.


THANKS