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

[Vivek Christhunathan]

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
Phone: +353 899811181, +91 9600752742
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