[Octopus-users] optical spectra

[dan liu]

*Dear all,*

*   I am using Octopus3.2.0. I would like to calculated the absorption
specra of charged Na2**with a perturbation of femtosecond-laser. But i have
not obtained right results, for example, the coordinates of atoms are not
changed. And the results of absorption spectra a long x axis are following:*

*# Number of time steps =    20000*

*# SpecDampMode              =    2*

*# SpecDampFactor            =     0.1000*

*# SpecStartTime             =     0.0000*

*# SpecEndTime               =    60.0000*

*# SpecMaxEnergy             =    20.0000*

*# SpecEnergyStep            =     0.0010*

*# Electronic sum rule       =              NaN*

*# Polarizability (sum rule) =              NaN*

*#       Energy        sigma(1, nspin=1)   sigma(2, nspin=1)   sigma(3,
nspin=1)   StrengthFunction(1)*

*#        [eV]               [A^2]               [A^2]
[A^2]
[1/eV]       *

*      0.00000000E+00                 NaN                 NaN
NaN                 NaN*

*      0.10000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.20000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.30000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.40000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.50000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.60000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.70000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.80000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.90000000E-02           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.10000000E-01           -Infinity           +Infinity
+Infinity           +Infinity*

*      0.11000000E-01           -Infinity           +Infinity
+Infinity           +Infinity*

*> here is my input file*

*%Coordinates*

*"Na" |  0.000000 |  0.000000  |  1.472614  | Yes*

*"Na" |  0.000000 |  0.000000  | -1.472619  | Yes*

*%*

*ExcessCharge=1*

*MaximumIter = 200*

*ConvAbsDens = 1e-6*

* *

*T = 60*

*dt = 0.003*

*TDMaximumIter = T/dt*

*TDEvolutionMethod = aetrs*

*TDExpOrder = 4*

*TDTimeStep = dt*

*#jiguang*

*omega=3*

*amplitude=30*

*tau0=0.5*

*t0=tau0*

*%TDExternalFields*

*Vector_potential | 0 | 0 | 1 | omega | "tdf_cosinoidal"*

*%*

*%TDFunctions*

*"tdf_cosinoidal" | tdf_cosinoidal | amplitude | tau0 | t0*

*%*

* I am looking forward to you.*
*Sincerely, dan*
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