J. K. Dewhurst

Hi All, Don't forget to use primcell=.true. after you've set up your magnetic fields. Elk will then find the smallest unit cell which produces the same crystal. For example tasks 0 primcell .true. spinpol .true. ngridk 2 2 2 avec 9.230000000 0.000000000 0.000000000 0.000000000 9.230000000 0.000000000 0.000000000 0.000000000 18.46000000 atoms 2 : nspecies 'U.in' : spfname 8 : natoms; atposl, bfcmt below 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000000 0.00000000 0.00000000 0.50000000...

Hi, I'm not sure what the problem is. Elk should work fine with Wannier90 3.1.0. You could try using GFortran instead. Regards, Kay.

Dear Hong, You can use task=320 and specify the q-vector with ! q-vector in lattice coordinates vecql 0.5 0.5 0.5 See elk/examples/TDDFT-optics/diamond-ALDA/. It is also possible to calculate the magnetic response at finite q using task 330. See elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/ . Regards, Kay.

Hi Jerry, Happy new year! I tried your input file and the sum is correct: you have to add all the components in the files. You can also enable dosmsum .true. to sum over the m degrees of freedom and just leave l components. Regards, Kay.

Elk version 10.8.1 released

Dear Cuiju, That's correct: you take the square-root of the sum of squares of the real and imaginary parts. See Fig. 4 in Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Regards, Kay.

A dense k-point set is required to converge the non-linear optical response. Here is a converged second-order susceptibility of GaAs using a 56x56x56 k-point set: Compare this to Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Input file attached. (The conversion factor of electric field from atomic units to c.g.s-Gaussian units (e.s.u) is 1.71525554062 × 10^7 statV/cm.) Regards, Kay.

A dense k-point set is required to converge the non-linear optical response. Here is a converged second-order susceptibility of GaAs using a 56x56x56 k-point set: Compare this to Hughes and Sipe, Phys. Rev. B 53, 10751 (1996). Input file attached. (The conversion factor of electric field from atomic units to c.g.s-Gaussian units (e.s.u) is 1.71525554062 × 10^7 statV/cm.) Regards, Kay.