[Octopus-users] Little bugs I encountered
KilianR at web.de
Fri Dec 21 01:58:06 WET 2007
Since I can't submit bugs via the link "Submit Bugs" on the octopus Homepage (it says I need some privileges), I decided to submit them to this email-list.
I use octopus 2.1.0. Therefore some of these bugs could already be fixed in the developement version.
So here are some little bugs I encountered:
1. After a sternheimer calculation in file "linear/alpha":
frequency is not in eV/hbar, as it is documented in this file to be, but in hartree/hbar, although I set Units = "eVA"
2. Sternheimer calculation: why is there a PolConvAbsDens variable in status/out.oct, which has the default value, although I set ConvAbsDens to anotherValue? PolConvAbsDens doesn't exist in the documentation
In time-dependent calculations
1. td_init.F90, line 46: 0<TDTimeStep should probably be 0>TDTimeStep ??
2. in the Variable documentation TDPolarizationEquivAxis is undocumented in Version 2.1.0
in the development version it unfortunately seems to be WRONG documented: "to rebuild the full polarizability tensor just from the first 3-TDPolarizationEquivAxis directions." It has to be 4-TDPolarizationEquivAxis if TDPolarizationEquivAxis is 2 or 3. E.g if 2 are axis equal, we need only 4-2=2 directions to calculate.
3. The message I got,because I chose the wrong number for TDPolarizationEquivAxis, was:
The file "multipoles.1" tells me that the system has two equivalent axis, but I cannot find a "multipoles.3"
This doesn't make sense to me, since octopus needs only two multipole files if you have got 2 equivalent axis.
This error message is in corss-section.F90 line 195.
I think that the the three error messages in cross-section.F90 line 195 and following lines don't make sense.
4. in Variable documentation "Utilities::Optical Spectra", all variables have the default value "polynomial" Doesn't make sense for all variables
5. in Variable documentation "Utilities::Optical Spectra", SpecDampFactor seems to be wrong documented: SpecDampFactor is also used if SpecDampMode = gaussian
Hope this helps.
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