[Pw_forum] response charge not equal to zero in TDDFPT

[Varadharajan Srinivasan]

Dear all,

I just started my very first calculation with the TDDFPT codes in Q-E and
am learning the ropes with this code. I am working with a Fe-based molecule
and wanted to compute the spectrum. After a ground-state calculation I
started the turbo_lanczos calculation and am getting the following kind of
message in almost every other lanczos step :

     Lanczos iteration:       16   Pol:1
     lr_calc_dens: ****** response charge density does not sum to zero
     lr_calc_dens: ****** response charge density = -0.35400E-02
     lr_calc_dens: ****** response charge density, US part = -0.44479E-03
     lr_calc_dens: ****** response charge density does not sum to zero
     lr_calc_dens: ****** response charge density =  0.35400E-02
     lr_calc_dens: ****** response charge density, US part = -0.44479E-03
     lr_apply_liouvillian: applying interaction: normal

Was wondering if this was a warning or a more serious error. What is the
source of this message and how do I fix it? I am using a ecutwfc of 60 Ry
and ecutrho of 600 ry in a test calculation using ultrasoft
pseudopotentials. All other atoms  C, H, N and F are also ultrasoft.

Thanks,
Vardha.
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