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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