Dear QE Friends: I did a "relax" calculation with PW (version 5.3.0) and obtained the relaxed atomic positions.
Then, I took the atomic positions in the last "ATOMIC_POSITIONS (crystal)" section of the output file to replace the atomic positions in the original input file without changing any other things except new prefix and outdir. The atoms in the relaxed structure should all satisfy etot_conv_thr and forc_conv_thr thresholds. With this in mind, I started the new run. I expected the run to converge after the first or two ionic steps. But it did not stop, and continued running for many ionic steps without convergence. Is my expectation correct? or it is a problem of QE? Sincerely, Tsung-Lung Li Tsung-Lung Li, Ph. D. Professor Department of Applied Physics National Chia-Yi University 300 Hsueh-Fu Road, Chiayi 60004, Taiwan Phone: 886-5-2717904. FAX: 886-5-2717909. E-mail:[email protected] URL:http://web.ncyu.edu.tw/~quantum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
