[Wien] electronic band structure(error)-unit in case.in1 change from 4 to 5 automatically
s_jalali_a at yahoo.com
Mon Mar 21 13:04:37 CET 2005
You must not do that, fixing the unit to 4 when you
intend to run "x lapw1 -band -up(dn)" or to plot the
bands acoding to your appended klist to the end of
case.in1, as it should be changed from unit 4 to unit
5, since only in this case, unit 5, the appended klist
could be read by the program. In the case of unit 4
the case.klist will be used instead of your appended
klist, which is suitable for calculating during scf
This would be thus taken as an suggestion to look for
other alternatives that can cause your problem.
> I use wien2k_03 to calculate the electronic
> band structure. when I append template to
> case.in1,then I run "x lapw1 -band -up", I find the
> unit in case.in1 change from 4 to 5 automatically;
> at the end I can't get the electronic band
> structure. I dont't know what'ts wrong! Can you tell
> me how i can fix the unit in case.in1 to 4 and how i
> can get the electronic band structure?
> Best regards!
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