J. K. Dewhurst

Hi Yilv, Plotting the magnetisation during the TDDFT calculations should not affect the moment. The only possibility is some sort of memory issue, such as exceeding the stack space. Could you provide an input file for testing? Thanks, Kay.

Thanks! I'll look into that.

Libxc versions 6 and 7 are now both supported in Elk version 10.1.15.

The TDDFT code was written to work with spirals but I don't think we've ever tested it. I'm not surprised it has issues but I'll see if they can be easily fixed. Regards, Kay.

Dear All, Elk version 10.1.15 now works with the Fortran 2003 interface and with Libxc versions 6 and 7. Unfortunately I've had to keep the bundled libxcf03.f90 of Libxc version 6. This is because version 7 requires that I have both: use xc_f03_lib_m use xc_f03_funcs_m ...and we check for finite temperature functionals with: ! set temperature for free energy functional if ((id == XC_LDA_XC_KSDT).or.(id == XC_LDA_XC_GDSMFB)) then call xc_f03_func_set_ext_params(p,[tempa]) end if Including both modules...

Maybe it's time to do that. Thanks for the link -- I'll try it out and see if there are any issues. K.

Dear Levy, The last entry in GEOMETRY_OPT.OUT will be optimised. But it will also be written to GEOMETRY.OUT after the optimisation is completed. Thus you can update your elk.in using cat GEOMETRY.OUT >> elk.in The total energy in TOTENERGY_OPT.OUT may go up during structural optimisation. This is because of two reasons: The muffin-tin radii may change which can affect the accuracy of the total energy The number of planewaves change during lattice optimisation which can also affect the accuracy (this...

Hi All, Spin-orbit coupling works fine with electron-phonon coupling. However there are some subtleties. The dynamical matrices and derivative of the Kohn-Sham potential δVₛ(r) are calculated using task=200 with relativistic effects: the scalar terms are always included and spin-orbit can be optionally included. (Note that the DFPT version of the phonon calculation, task=205, does not yet work with spin-orbit coupling). After the dynamical matrices and potential derivatives have been calculated,...