[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy

[Kazume NISHIDATE]

I attached the k-resolved total projected DOS using your input file. The vertical axis represents E-E_F (eV) and the horizontal one is gamma to X point (0, 0, 0.5). There are states above the Fermi level.


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Note that I used a single CPU run for projwfc to obtain the results, as the MPI run failed to perform the ?expensive? calculation.

Some notes on your input files.

It looks like you have performed the SCF calculation using only the gamma point. However, your BANDS calculation file indicates you specify the k-path from the gamma to the diagonal point. It is pretty strange, as the gamma point only SCF calculation implies an isolated system, not a cyclic one, and only the gamma point should exist.

The system size is enormous. 

I can not understand the importance of calculating the projected DOS of such an extensive system. There are 240 atoms, each of which has some wave functions. It resulted in 570 projected files.



> 2025/07/22 3:12?Andr? Luiz Koch Liston <alk2244 at columbia.edu>????:
> 
> In either case, it fails all the same and shouldn't affect the problematic step of projwfc.x, seeing as K_POINTS (without additional instructions) defaults to "tpiba (cartesian coordinates, in units of 2 pi/a)" and "In a non-scf calculation, weights do not affect the results. If you just need eigenvalues and eigenvectors (for instance, for a band-structure plot), weights can be set to any value (for instance all equal to 1)," from pw.x
> 
> 

????
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/