hi all : i face a problem during calculation phonon at G point process. the error is following :
Representation # 19 mode # 19 Self-consistent Calculation iter # 1 total cpu time : 3876.6 secs av.it.: 3.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.412E-07 iter # 2 total cpu time : 3896.1 secs av.it.: 10.3 thresh= 0.203E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.891E-09 iter # 3 total cpu time : 3918.1 secs av.it.: 12.9 thresh= 0.298E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-08 iter # 4 total cpu time : 3939.5 secs av.it.: 11.9 thresh= 0.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.415E-11 kpoint 7 ibnd 17 solve_linter: root not converged NaN %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... the error is in the 19th phonon calculation ,before is OK. SO i do not know what happened. i need your help. -- Xu Yuehua physics Department of Nanjing university China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081219/0dc4d3f5/attachment.htm