Dear Vivek
You simply cannot run TDDFPT calculations in systems requiring
occupations='smearing' for the convergence of scf (by the way, you can
have "metallic" systems that don't contain "metals", for example
shallow donors/acceptors in heavily doped covalent semiconductors...).
Keep also in mind that GGA-TDDF(P)T is not particularly suitable for
the calculation of absorption spectra in periodic systems and, AFAIK,
TDDFPT with EXX functionals and k-points is quite expensive. You
should either use a GW-BSE approach (maybe using YAMBO on top of the
QE GGA ground state), or rely on a less sophisticated
independent-particle approach using epsilon.x.
HTH
Giuseppe
Quoting Vivek Christhunathan <[email protected]>:
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: [email protected]
Phone: +353 899811181, +91 9600752742
On Wed, Mar 30, 2022 at 5:41 PM Vivek Christhunathan <[email protected]>
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: [email protected]
Phone: +353 899811181, +91 9600752742
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