Dear Paolo Giannozzi and other PWSCF users, I make a mistake by mixing up the parameters mixing_beta and mixing_ndim because i didn't mention mixing_deta while lan haiping did. I take the parameter mixing_ndim for granted. I apologize to you.
However, I have solved the problem now. One can get different results by changing the parameters of nbnd, mixing_beta, K-point, ecutrho and ecutwfc, even the method of diago, these don't eradicate the problem. By learning the source code, I find this might a problem of another kind of convergence. All best. ------------------ ?? ======================== ???????? ?????????94? Email:lifei.chn at mail.nankai.edu.cn QQ:155192560 MSN:lifei.chn at hotmail.com ======================= 2009-03-18 ------------------------------------------------------------- ????Paolo Giannozzi ?????2009-03-18 01:35:59 ????PWSCF Forum ??? ???Re: [Pw_forum] Error:too many bands are not converged idoldog wrote: > i can get a successful calculation using a large mixing_beta=16 but for > mixing_beta=8 it failed. really? mixing_beta typically is between 0.1 and 0.7 > i always meet a situation that jobs still run but it didn't output > informations > and modify the data in out directory (just like endless loops) when i use > david > diagonalization. that might be caused by poor resources. for cg > diagonalization, > everything is OK. please provide a test job -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
