Dear Wien2k Users, As I understand, the energy cut-off speci?ed in lstart during init_lapw (usually -6.0 Ry) de?nes the separation into core and valence states. In my work, by taking a smaller size muffin-tin sphere, I want to move some core electrons to valence region and see their contribution in density of states. To be consistent, I have to decrease the default value (-6.0 Ry) to a lower point. But, when I use the energy cutoff smaller than -10Ry I get the following error message after execution of x_lstart:
?command ****/lstart lstart.def failed? also I have changed my case.inst file to include core orbitals and have used larger energy windows in case.in1_st and case.in2_st, but the resulting outputs remained unchanged. To be more specific, my case is Ti. The code considers 3s,3p,3d,4s as valence states and 1s,2s,2p as core states automatically. I would like to add the 2s and 2p into the default valence states and for this purpose I wonder if I have to use a cut-off energy as low as -38Ry. Any suggestions to manage the problem is highly appreciated. Best regards, Yavar Taghipour, Physics Group, AEOI, Tehran, Iran.