Initialize from the result of bands calculation.

[Guo_BIT]

Dear developers:
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.

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

Best wishes,
Guo

[Daniele Varsano]

Dear Guo,

p2y merely translates the electronic structure calculated by QE output to a format suitable for Yambo.
Please check if discrepancies are found already at QE level, or if Yambo is doing something wrong in reading the output (you can compare eigenvalues in QE output and r_setup).

A "bands" calculation is a nscf calculation done along a path of the BZ. Yambo needs a uniform grid (needed to perform integrals over the BZ). Here the grid is correctly seen as non-uniform and calculations cannot be done, unless you are dealing with a gamma-only system (zero dimension).

Best,

Daniele