Unable to reduce fitting error less than 7.2% #289
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Chemical-Freak
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How many k-points do you use for the force constant calculation? |
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Dear Dr. Tadano,
I am calculating phonon dispersion of 2D ISbTe monolayer with 5x5x1 supercell. The phonon dispersion plot contained no imaginary modes. However, the harmonic force constant fitting error is 7.2%. I am clueless on how to reduce it further. I used mag = 0.01A. When I used mag=0.02, 0.03 the fitting error only increased.
I am using quantum espresso for DFT calculation, optimized the structure with etot_conv_thr = 1d-06, forc_conv_thr = 1d-05, I have attached alm input and output files. How can I reduce the fitting error? Or is it acceptable?
Thank you.
files.zip
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