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
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