On 13/11/2024 08:28, 박기명 wrote:
Dear users,In order to reduce computational cost, I generated a Te pseudopotential with 5s2 5p4 valence using atomic code and conducted convergence test for FeTe.(I used Fe pseudopotential from pseudo-dojo) But as below, total energy tends to oscillating as ecut goesup. Could this be an issue?
Only if it oscillates more that conv_thr kind regards
It shows the same pattern as alternating series convergence. ecut(Ry) total energy (Ry) 10 -466.85130800 20 -518.23729950 30 -537.49773545 40 -545.88252183 50 -549.27756332 60 -550.36699157 70 -550.62747228 80 -550.66652621 90 -550.66985572 100 -550.66970192 110 -550.66993898 120 -550.66982014 130 -550.66992940 140 -550.66993080 150 -550.66990365 160 -550.67000330 170 -550.66996727 180 -550.67002488 190 -550.67006554 200 -550.67002601 Thank you Sincerely, Gimyung Park Yonsei University _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
