[QE-users] R: Absorption spectrum using TDDFPT (turbo_lanczos.x)

[Oscar Baseggio]

Dear Vivek,
turbo_lanczos doesn't work with metals, so you have to define coccupations='fixed'.

But in this case your problem is that scf calculation is not converged.

best regards,

Oscar Baseggio




________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Vivek Christhunathan <vivekppn at gmail.com>
Inviato: mercoledì 30 marzo 2022 18:41
A: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Oggetto: [QE-users] Absorption spectrum using TDDFPT (turbo_lanczos.x)

Hello Everyone,

I am calculating absorption spectrum calculation for the system "CaWO4 and Cu-doped CaWO4". I could do the turbo_lanczos.x for the CaWO4 system and even plotted the absorption spectrum using turbo_spectrum.x, but I could not do the same for the Cu-doped CaWO4 system because turbo_lanczos.x stops me by showing the following message "Error in routine lr_readin (1): turboTDDFT is not extended to metals". If that is the case, how did it work for the CaWO4 system? Because CaWO4 has metal in it.

Then I try to run the SCF calculation without specifying occupations= '', smearing= '', and degauss= _, the following have appeared in the output file

gamma-point specific algorithms are used

Message from routine setup:

the system is metallic, specify occupations....
.
.
.

WARNING: integrated charge=  1544.80000000, expected=  1545.00000000

If I include "occupations=" in my input file, the warning disappears, but not able to do turbo_lanczos.x. I am stuck in this loop and I am still struggling with this.

Input and output files are attached here for your kind perusal.

Any help would be appreciated.

Thanks in advance.

Input:


Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Alice Perry Engineering Building

National University of Ireland Galway, Ireland

E-mail: v.christhunathan1 at nuigalway.ie<mailto:v.christhunathan1 at nuigalway.ie>
Phone: +353 899811181, +91 9600752742
[https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ]
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