[Wien] How to flip the spins in instgen_lapw

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[Wien] compilation error in lapw1_mpi

processor. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/989d6042/attachment.htm

[Wien] How to flip the spins in instgen_lapw

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

[Wien] compilation error in lapw1_mpi

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[Wien] compilation error in lapw1_mpi

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[Wien] Invitation to connect on LinkedIn

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[Wien] compilation error in lapw1_mpi

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[Wien] new version of Wien2k

Dear Prof. Blaha When can we download the new version of Wien2k? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/57a0bc82/attachment.htm

[Wien] Comparing Total Energies

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. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710

[Wien] [SPAM?] Re: case.insp to define band character for plotting

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[Wien] Comparing Total Energies

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

[Wien] Energies in LAPW basis

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.

[Wien] Energies in LAPW basis

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

[Wien] compilation error in lapw1_mpi

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