we found significant differences between the (1)band structures obtained from the self-consistent and band calculations of QE, and (2)the band structures obtained from the self-consistent and non-self-consistent calculations, then using Yambo’s ypp.
The band calculations of (1) show a noticeable Rashba effect, while (2) do not.
Therefore, I am curious whether we can initialize from the results of band calculations from QE.
![Question :?:](./images/smilies/icon_question.gif)
Here is the log file for the initialization of Yambo based on the results from Band:
Code: Select all
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> MPI Cores-Threads : 1(CPU)-32(threads)
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 101 101
<---> [02.05] Energies & Occupations
<---> [03] Transferred momenta grid and indexing
<---> [WARNING] [RL indx] 2 equivalent points in the rlu grid found
<---> [RL indx] X grid is not uniform. Gamma point only.
<---> [04] Timing Overview
<---> [05] Memory Overview
<---> [06] Game Over & Game summary
Guo