[Wien] Total DOS for spin-polarized calculation

Francisco Garcia garcia.ff.000 at gmail.com
Sun Sep 6 22:02:24 CEST 2009


Dear users,

I wanted to compute the TOTAL DOS for a non-spin-orbit spin-polarized
calculation (FM and AFM)
so I did the following after scf convergence:

x lapw2 -up -qtl
x lapw2 -dn -qtl

Then I used the following case.int file

++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
Title
                             +
+  -0.50 0.002 1.500 0.02     EMIN, DE, EMAX, Gauss-broadening(>de)   +
+    1                      NUMBER OF DOS-CASES specified
below             +
+    0   1   total         atom, case=column in qtl-header,
label                   +
++++++++++++++++++++++++++++++++++++++++++++++++++++++

to compute the DOS using tetra:

x tetra -up
x tetra -dn


I expected case.dos1evup and case.dos1evdn plots to look exactly the same
but they do not. The same is true for the spin-up and spin-down band
structure
(with jatom=0, jtype=1 in case.insp). I find this puzzling. Can someone
kindly
explain?

Thank you.

F. Garcia
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