Density of States and band structure are calculated on different k point meshes in Wien2k. One mights notice that you cannot calculate density of states after band structure because you get the following error:
forrtl: severe (24): end-of-file during read, unit 29
...
Image PC Routine Line Source
lapw2 0820F1E4 Unknown Unknown Unknown
lapw2 0820D97D Unknown Unknown Unknown
lapw2 081E1CFB Unknown Unknown Unknown
lapw2 081B840A Unknown Unknown Unknown
lapw2 081CC100 Unknown Unknown Unknown
lapw2 080624C0 fermi_ 67 fermi_tmp_.F
lapw2 080881DD MAIN__ 258 lapw2_tmp_.F
lapw2 0804B906 Unknown Unknown Unknown
libc.so.6 00BA1390 Unknown Unknown Unknown
lapw2 0804B811 Unknown Unknown Unknown
0.215u 0.000s 0:00.21 100.0% 0+0k 0+120io 0pf+0w
error: command /home/hartree-fock/wien2k/source/lapw2 uplapw2.def failed
But there is the way to fix this by running lapw1 without a -band switch. For spin-polarized calculation run:
x lapw1 -up
x lapw1 -dn
If you are running non-spinpolarized case than just run "x lapw1". Also, don't forget about the "-orb" switch if you're using some orbital dependent potentials.
After that you'll be able to calculate DOS without any problems.
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Any reasons why theses files are not present after convergence? Is there an option that I can bypass these secondary calculations?
ReplyDelete>Any reasons why theses files are not present after convergence?
ReplyDeleteThe band structure is calculated on a different type of k mesh, than other quantities, thus some files are converted to this mesh during this calculations and become incompartible for DOS etc.
>Is there an option that I can bypass these secondary calculations?
Yes. You can copy your calculations to a separate directory called e.g. "band structure" and calculate the band structure in this separate directory. Actually, this is a safer way, to calculate each quantity in separate directory.