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

'S2'//achar(92)//'N' 477 endif ==! === Can you please give me some tips about it, thanks in advance. Yours, H.H. GUO Magnetism and Magnetic Materials Division Shenyang Materials Science National Laboratory Institute of Metal Research Chinese Academy of Sciences 72 Wenhua Road,Shenyang 110016, China +86-15140243901 (mobile) work: hhguo at imr.ac.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/13cd898f/attachment.htm>

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[Wien] compilation error in lapw1_mpi

o:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > Alpa Dashora > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/53ab5134/attachment.htm>

[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

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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 (n1/m1,n2/m2,n3/

[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] Comparing Total Energies

cell 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/

[Wien] compilation error in lapw1_mpi

gt; > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/17481ad8/attachment.htm>

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[Wien] Invitation to connect on LinkedIn

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[Wien] negative grr values in mBJ calculation causing lapw0 to fail

Hello all, I am attempting to perform an mBJ calculation using the steps listed in sec 4.5.8 of the user's manual. However, lapw0 keeps failing in the final scf cycles after switching to IXC=28. We tracked the problem down to a negative GRR (??/? = -36.0544), the square root of which is taken

[Wien] compilation error in lapw1_mpi

to run the program with single 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 >

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[Wien] How to flip the spins in instgen_lapw

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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] compilation error in lapw1_mpi

> >> >> -- >> Alpa Dashora >> >> >> ___ >> Wien mailing listWien at >> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Alpa Dashora > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/4151df52/attachment-0001.htm>

[Wien] compilation error in lapw1_mpi

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