J. K. Dewhurst

The f03 interface.

Hi Marcin, Libxc 7.0.0 has worked fine with Elk for over a year now (since version 10.5.16). Regards, Kay.

OK. We notice that sometimes users overwrite the latest make.inc file with one from an older version. This can cause problems. In your make.inc file you should have the following lines uncommented: LIB_LIBXC = libxcf03.a libxc.a SRC_LIBXC = libxcf03.f90 libxcifc.f90 (Note the f03 convention rather than f90) Is this correct?

Could you try: nm libxc.a | grep libxc_free and nm libxcf03.a | grep libxc_free in the elk/src directory and see if libxc_free exists.

Hi, I think it's because Ubuntu 26.04 has an old version of Libxc (5.2.3). You'll have to download the latest Libxc source from here and compile it yourself. Regards, Kay.

Dear Miroslav, That's quite easy to do, just use the fractional species block fspecies. Here is an example which finds the optimal unit cell volume of flerovium: tasks 2 ! structural optimisation ! fractional species fspecies -114.0 'Fl' ! high-quality calculation highq .true. ! no conduction band local-orbitals lorbcnd .false. ! use LAPW instead of APW+l.o. nxoapwlo 1 ! optimise the lattice parameters latvopt 1 ! no optimisation of atomic positions atpopt 0 avec 1.0 1.0 0.0 1.0 0.0 1.0 0.0 1.0 1.0...

Elk version 11.0.2 released

Hi, If reducebf < 1 then bfieldc and bfcmt are automatically reduced to zero for all tasks except for 0,2,28,200,208,350,380,420,421,440. In other words, if reducebf < 1 then you don't need to do anything if you want zero fields (i.e. when they are just for symmetry breaking). If the fields are supposed to be finite (like an external magnetic field) then reducebf should be set to exactly 1 and the RT-TDDFT calculation will include them. Regards, Kay.