[Wien] LDA+U+SOC error

Dear Prof . Blaha and all: I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods by using LDA+U+SOC: the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.1 -cc 0.0001 -NI, the task can run successfully. However, When I used the command step

Re: [Wien] LDA+U+SOC error

Generally, it is advised to run SCF without SOC first. Also, I have seen some ghost states appear in SOC calculations with additional LO where you don't need them. I hope this helps Oleg On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote: Dear Prof . Blaha and all: I have a