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

[Vivek Christhunathan]

Dear Oscar,

Thanks for the reply.
>>turbo_lanczos doesn't work with metals, so you have to define
coccupations='fixed'.

I even tried running the SCF calculation using coccupations='fixed', but I
can not disable the mentioned WARNINGs.

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

If my understanding is correct, you're telling me to keep running the SCF
calculation until it converges, despite the WARNINGs. I tried that, but it
isn't converged; the calculation is simply taking CPU hours.

Thanks.

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



On Wed, Mar 30, 2022 at 5:41 PM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

> 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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