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
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
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
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