/pipermail/wien/attachments/20100114/06ab054b/attachment.htm
Since it is one of the limitations of Wien2k, I would like to know if
negative atomic positions are permissible in Wien2k.
No. But that is no problem, just take the complement (-0.38 == +0.62)
Stefaan
However, for calling the supercell program, a valid struct file has to
be present.
This struct file is the one for the completely ordered UZr2 structure --
hence you do have this file. The rest will be clear from the
self-explanatory questions which the supercell program will ask you
(have
In the case.struct file, only POSITIVE (between 0 and 0.999) fractional
coordinates are allowed.
However, w2web converts negative coordinates automatically to positive ones.
Stefaan Cottenier schrieb:
Since it is one of the limitations of Wien2k, I would like to know if
negative atomic
However, w2web converts negative coordinates automatically to positive
ones.
I didn't know that (spending 99% of the time at the command line). Smart
w2web!
Stefaan
I had similar experience with the WIEN code. I always remember WIEN97
(and wien in a box or in a boat) and I am always impressed by the
evolution of the interface of this code and the functionalities provided
by this DFT code. It was more than 10 years ago, and at this period
there was no
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Dear Prof. Blaha and Wien2k users,
I am trying to plot the Fermi surface in XCrySDen for a system with
spin-orbit coupling.
After I finish the self-consistency calculations by
run_lapw -so -cc 0.0001 -i 40 -p
I save the data and start the following to prepare the data for Fermi
surface
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