Dear Prof. Bala,
I am using WIEN2K83 with operating system Linux.I am doing 2D volume
optimization for the case of Mg as given example in package
2Doptimization
While running clmextrapol_lapw this kind of error is giving
error: command /home/WIEN2K83/clmaddsub clmaddsub.def failed
...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100921/f131e945/attachment.htm
Dear developers and users of WIEN2k,
I have a question regarding my Pb slab calculations taking Spin orbit
interaction into account.
The bandstructure I get looks in general ok, beside the fact that some
bands look if they would cross each other, where they shouldnt. Zooming
into the band
Dear Bin Shao,
we did implement the torque method in WIEN2k some years ago, but after
gaining some experience we stopped using it. The problem is that the
conception is not quite correct: when s-o coupling is strong and
magnetization is in a general direction, spin is not along the
Dear Prof. Blaha,
I should give you the full description of the error.I am doing the
simplest example of 2D volume optimization as given in the package
2Doptimization.
So there is no chance of doing mistake.Now the problem is the error is
showing two input files are missing.Please see the error
It is possible that the problem is due to your outdated version.
In any case, when you see such an error:
Do you have new_super.clmsum in your directory ?
It should have been created byinit_lapw
You can create it by x dstart -super
Am 21.09.2010 13:16, schrieb puday at
I don't think there is any guidance for XPS in the UG. There should be
some hints in the transparencies of our WIEN2k-workshops.
XPS (measures the ionization energy of a C 1s electron) is different from
XAS.
The eigenvalues are NOT a good approximation for ionization energies,
but according to
7 matches
Mail list logo
