Ferromagnetic Nickel is a test case for a spin-polarized calculation and also for a ``cubic`` case. Ni has the atomic configuration 1s2, 2s2, 2p6, 3s2, 3p6, 3d8, 4s2 or [Ar] 3d8, 4s2. We treat the 1s, 2s, 2p and 3s as core states, and 3p (as local orbital), 3d, 4s and 4p are handled as valence states. In a spin-polarized calculation the file structure and the sequence of programs is different from the non-spin-polarized case (see 4.5.2).
For this test one should change into the subdirectory ./fccni and run the following steps:
init_lapw
A detailed description of init_lapw is given in the example tic. Use LSDA and do not change any other inputs, run kgen with 500 k-points in the BZ. After dstart you are asked, if you want to perform a spin-polarized calculation. Answer yes, and dstart will be repeated with spin-up and spin-down densities.
Then you perform one iteration
runsp_lapw -i 1
and after comparison with the files in case_1iter iterate to self-consistency with
runsp_lapw
Compare with the files in case_scf. A published reference is Moruzzi et al (78), who used a different method, so that one should not expect identical results.