a bug when using UnitsOutput = eV_Angstrom to calculate optical spectra of solids
Hello; If I add "UnitsOutput = eV_Angstrom" in the tutorial on Optical spectra of solids (https://octopus-code.org/wiki/Tutorial:Optical_spectra_of_solids), there might be an error when running oct-dielectric-function,
Here is the log of running oct-dielectric-function.
[beta@fat01 si]$ oct-dielectric-function
************************** Spectrum Options **************************
Input: [PropagationSpectrumType = AbsorptionSpectrum]
Input: [SpectrumMethod = fourier]
Input: [PropagationSpectrumDampMode = polynomial]
Input: [PropagationSpectrumTransform = sine]
Input: [PropagationSpectrumStartTime = 0.000 hbar/eV]
Input: [PropagationSpectrumEndTime = -0.3675E-01 hbar/eV]
Input: [PropagationSpectrumEnergyStep = 0.1000E-01 eV]
Input: [PropagationSpectrumMinEnergy = 0.000 eV]
Input: [PropagationSpectrumMaxEnergy = 20.00 eV]
Input: [PropagationSpectrumDampFactor = -27.21 hbar/eV^-1]
Input: [PropagationSpectrumSigmaDiagonalization = no]
**********************************************************************
** Warning:
** This program assumes that the gauge field is in the 'x'
** direction, and that the 'y' and 'z' directions are equivalent.
** If this is not the case the dielectric function and the
** susceptibility will be wrong.
Info: Read 7501 steps from file './td.general/gauge_field'
Octopus emitted 1 warning.
Parser warning: possible mistakes in input file.
List of variable assignments not used by parser:
symmetrybreakdir[0][2] = 0.000000
symmetrybreakdir[0][1] = 0.000000
symmetrybreakdir[0][0] = 1.000000
kpointsgrid[4][2] = 0.500000
kpointsgrid[4][1] = 0.000000
kpointsgrid[4][0] = 0.000000
kpointsgrid[3][2] = 0.000000
kpointsgrid[3][1] = 0.500000
kpointsgrid[3][0] = 0.000000
kpointsgrid[2][2] = 0.000000
kpointsgrid[2][1] = 0.000000
kpointsgrid[2][0] = 0.500000
kpointsgrid[1][2] = 0.500000
kpointsgrid[1][1] = 0.500000
kpointsgrid[1][0] = 0.500000
kpointsgrid[0][2] = 5.000000
kpointsgrid[0][1] = 5.000000
kpointsgrid[0][0] = 5.000000
reducedcoordinates[1][3] = 0.250000
reducedcoordinates[1][2] = 0.250000
reducedcoordinates[1][1] = 0.250000
reducedcoordinates[1][0] = "Si"
reducedcoordinates[0][3] = 0.000000
reducedcoordinates[0][2] = 0.000000
reducedcoordinates[0][1] = 0.000000
reducedcoordinates[0][0] = "Si"
[beta@fat01 si]$
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Although the program ends normally, if you check the td.general/dielectric_function file, the absorption spectrum doesn't look right, it is not the same as when you don't use the "UnitsOutput = eV_Angstrom" option.[dielectric_function](/uploads/f273ca83c92c781ff815d84a218e09b9/dielectric_function)
I also tried a few other examples, if you use "UnitsOutput = eV_Angstrom" to calculate the optical spectrum of solids, it always gives wrong results.
Edited by Alma Chen