[Wien] Band structure
Angelica Strutz
angelica.strutz at gmail.com
Sun Apr 3 23:31:03 CEST 2005
Hello wien2k users,
Recently I tried to calculate the Band structures, but I had the
following problems:
First, I got the following error message when I tried to calculate the
"bandstructure with band character plotting":
Commandline: x lapw2 -band -qtl -up
Program input is: ""
PGFIO-F-252/list-directed read/unit=29/operation attempted after end of file.
File name = FeAl_2.86.energydn formatted, sequential access record = 849
In source file fermi.f, at line number 66
0.147u 0.001s 0:00.14 100.0% 0+0k 0+0io 0pf+0w
Second, for a primitive unit cell of FeAl the plotting (without band
character plotting) was fine, but for a supercell
the plotting failed (the file is attached).
Please advice how I can fix these problems.
Angelica.
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