[Wien] runsp_c_lapw can do the paramagnetic calculation with LDA+U?

No local moments anymore! runsp_c calculates only spin-up vectors and copies them to spin-dn. Thus spin up and dn are exactly the same and any spin-moment is gone. kongshi schrieb: Dear user: I use the runsp_c_lapw program when I want to have the calculation of paramagnetic system with

[Wien] Bader's aim

With respect to the second question, you can get an estimate of the nett charge on an atom from the output at the bottom of the output from case.outputaim (if you are running just one atom); I've never tested using it for more than one atom. Please note that I deliberately said estimate of the

[Wien] Compilation errors with Intel ifort and mkl

I am trying to compile the WIEN2k 8.1 I have a Athlon 64 x2 with Fedora I am using the Intel 'ifort' (10.1.013) and 'mkl' (9.1.023 and 10.0.2.018, I tried both). I made the usual compiling options O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML L Linker Flags: