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processor.
Thanks in advance.
With kind regards,
--
Dr. Alpa Dashora
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Alpa Dashora
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10.07.2012 02:29, Madhav Ghimire wrote:
the forces are observed in case.scf
(after save_lapw) which is an scf files not input. But,you mentioned
that it may be possible to take the input file containing forces (scf),
and replace forces. Anyhow, I replaced the forces from this scf files as
list
Wien at zeus.theochem.tuwien.ac.at
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Alpa Dashora
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Centre for Basic Sciences
Block-JD, Sector-III ,Salt Lake
West Bengal. India
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at zeus.theochem.tuwien.ac.at
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Dear Prof. Blaha
When can we download the new version of Wien2k?
Best Regards
Ali
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and
symmetry as for the low symmetry. Why is this the case? What is the effect
of having different sized unit cells?
Thank you,
David Tompsett.
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)
work: hhguo at imr.ac.cn
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Hi,
When comparing two total energies obtained from different unit cells, one
has to be always very careful.
First, if you did the calculation on the
small unit cell with a k-mesh (n1,n2,n3), then the calculation on the
large unit cell should be done with the corresponding k-mesh
Hello all,
I am trying to learn more about the fundamentals of WIEN2k (and the LAPW +
APW+lo + LO method in general), and I have some quick questions:
Is the energy used to calculate the radial wavefunction u_l(r, E_l) in the LAPW
basis is the OVERALL ENERGY PARAMETER listed in case.scf1? I.e.
You will find these kinds of questions answered in
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf ,
in particular chapter 6.
I guess what I really asking is: are the energy eigenvalues listed at
the end of case.scf1 (or in case.energy, or in case.vector) NOT used
to
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