Hello all,
I am doing electron phonon calculations and I would like to ask two questions:
(1) I have realized that supposidely for the Gamma point, the calculations
gave:
lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma=
0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz lambda( 4)= 0.0000
gamma= 0.00 GHz lambda( 5)= 0.0000 gamma= 0.00 GHz lambda( 6)=
0.0000 gamma= 0.00 GHz lambda( 7)= 0.0000 gamma= 0.00 GHz
lambda( 8)= 0.0000 gamma= 0.00 GHz lambda( 9)= 0.0000 gamma=
0.00 GHz lambda(10)= 0.0000 gamma= 0.00 GHz lambda(11)= 0.1557
gamma= 116.91 GHz lambda(12)= 0.1557 gamma= 117.12 GHz lambda(13)=
0.0000 gamma= 0.00 GHz lambda(14)= 0.0000 gamma= 0.00 GHz
lambda(15)= 0.0000 gamma= 0.00 GHz lambda(16)= 0.0000 gamma=
0.00 GHz lambda(17)= 0.4818 gamma= 1403.82 GHz lambda(18)= 0.5266
gamma= 1535.48 GHz When I restart the calculations, due to limitations on
cluster's running time, the results recovered for that same point Gamma are
presented as:
lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma=
0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz lambda( 4)= 0.0000
gamma= 0.00 GHz lambda( 5)= 0.0000 gamma= 0.00 GHz lambda( 6)=
0.0000 gamma= 0.00 GHz lambda( 7)= 0.0000 gamma= 0.00 GHz
lambda( 8)= 0.0000 gamma= 0.00 GHz lambda( 9)= 0.0000 gamma=
0.00 GHz lambda(10)= 0.0000 gamma= 0.00 GHz lambda(11)= 0.0000
gamma= 0.00 GHz lambda(12)= 0.0000 gamma= 0.00 GHz lambda(13)=
0.0000 gamma= 0.00 GHz lambda(14)= 0.0000 gamma= 0.00 GHz
lambda(15)= 0.0000 gamma= 0.00 GHz lambda(16)= 0.0000 gamma=
0.00 GHz lambda(17)= 0.0000 gamma= 0.00 GHz lambda(18)= 0.0000
gamma= 0.00 GHz
which are all zeros!! Will that affect the final result of the electron phonon
calculations? or is it just a problem with the recover mode of QE?
(2) Sometimes when I restart phonon calculations, I get an error of the type:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine broyden (1): factorization
I reduce my tr_ph2 from 10^(-21) to 10^ (-20) and it works sometimes but some
other times it doesnt. my system has 11 atoms (C and O). I have known that this
error is difficult to resolve; however I want to know, is it possible to do the
phonon calculations point by point and then group them somehow in one file to
be able to use q2r.x and matdyn.x later?
Thank youElieUniversidade Federal de RondoniaBrazil
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