--- En date de : Mer 26.8.15, Soumaia Djaadi <[email protected]> a écrit :
> De: Soumaia Djaadi <[email protected]> > Objet: Re : optical properties > À: [email protected] > Date: Mercredi 26 août 2015, 22h35 > > > > Hi Dear siesta user > I > calculeted optical properties of Gen (n = > > 2,8)clusters with siesta by annealing simulated method. > I obtained Gen.EPSIMG file for each > clusters > but the the problem is Ge2.EPSIMG > file has been generated to > e2.dat this last > has been generated to optical properties > > (epsilon_real.out, epsilon_img.out,.... )but the rest > of > the clusters Ge3, Ge4 ,.... are not > being generated to > e2.dat and the terminal > is print: > > .................................................. > ## 0.0000000000000000 > 136.03989999999999 > ## > > 1 > > ## 0.63890000000000002 > > ## 0.0000000000000000 > Fsum rule is not fulfilled by more than a > 20% > The dielectric function > will be > extended > to higher > energies by enforcing the > Fsum rule > This will increase the quality of > the quantities > calculated via > the > Kramers-Kroning relation > > ..................................................... > and the part of optical properties > calculation > in fdf is: > > OpticalCalculation .true. > > > %block Optical.Mesh > 20 20 20 > %endblock > Optical.Mesh > > Optical.OffsetMesh .true. > > Optical.PolarizationType > unpolarized > %block Optical.Vector > > 1.0 0.0 0.0 > %endblock > Optical.Vector > > Optical.Broaden 0.2 eV > > Optical.EnergyMaximum 30.0 > eV > > > Optical.EnergyMinimum 0.0 > eV > > Can any one help me? > soumaia > > > >
