I save the data and start the following to prepare the data for Fermi
surface plotting with XCrySDen (k points have been prepared without
shift as
required by XCrySDen) ---
x lapw1
x lapwso
x lapw2 -so -fermi
I then start the XCrySDEN and select
File ---> Open WIEN2k ---> Fermi Surface (hit OK) ---> Render Fermi
Surface
但是我按着做了一下，报错
ERROR: while excuting
exec
~/XCrySDen/bin/wn_readbakgen bakgen.def.
回复此楼
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