[Wien] QTL,partial charge in sphere

Dear Peter Blaha and all: I want to calculate the charge of the orbital, after the spin polarized calculation, I can get the number of charge in scf. grep :QTL case.scf , the result is: up: s p d fPx PyPz

[Wien] LDA+U+SOC error

Dear Prof.Blaha and Rubel: Thank you for your reply, First I did the task of LDA+U+SOC in w2web, the sequence is : init_lapw (in w2web) initso (in command) add case.indm .case.indmc, case.inorb. case.inorbc runsp -so -orb (in w2web), the task can run successfully. However,when I run the task

[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 by

[Wien] NMR and Hyperfine coupling

Dear all: I'm trying to perform a calculation with Wien2k 13.1 for the NMR , Here I have two questions: the first one, Could the program has the ability to calculate the Knight shifts of the NMR in metals? The second one: how can I get the hyperfine coupling A from this program, I have alread