Mon, Feb 1, 2010 at 8:29 PM
subject [SIESTA-L] Bug in cell_broyden_optim.F, siesta-3.0-b
Hola Jose and Siesta developers,
I have found a small bug in cell_broyden_optim.F from siesta-3.0-b. In
line 200, where it reads
target_stress(i,j) = 0.0_dp
should be replaced by the
Please, sorry for this e-mail incorrectly sent to the list.
2010/2/1 Roberto Rivelino
> Oi Eduardo,
>
> vc pode por
>
> OpticalCalculation true
> Optical.EnergyMinimum0.0 eV
> Optical.EnergyMaximum 20.0 eV
> Optical.Broaden 0.050 eV
>
> para o hcn já feito e amanha analis
Oi Eduardo,
vc pode por
OpticalCalculation true
Optical.EnergyMinimum0.0 eV
Optical.EnergyMaximum 20.0 eV
Optical.Broaden 0.050 eV
para o hcn já feito e amanha analisaremos o espectro. Acho que vc já tem um
calculo do hcn pronto. Mantenha o usersavedata e a geometria otim
Hola Jose and Siesta developers,
I have found a small bug in cell_broyden_optim.F from siesta-3.0-b. In
line 200, where it reads
target_stress(i,j) = 0.0_dp
should be replaced by the following code:
target_stress(1,2) = 0.0_dp
target_stress(1,3) = 0.
