[Wien] compiling with mkl 10.0.3

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[Wien] QTL-B and "Eigenvalues Below..."

> The only times I have seen things like this is when, for whatever > reason, the case.clmsum was messed up. I would check that lstart and > dstart worked OK, and that the output from lapw0 looks reasonable. If > all else fails, perhaps move to an LAPW basis set until you have at > least partially

[Wien] QTL-B and "Eigenvalues Below..."

Hmmm. Some other thoughts: 1) Try "x patchsymm". It's an undocumented utility I put in with pairhess. It will put into case.struct_new a set of atomic positions averaged over the symmetry with an output in case.outputpatch which will show any problems. The difference between the new/old positions

[Wien] QTL-B and "Eigenvalues Below..."

I've two suspicions: a) Some problem with the struct file. It could be identical positions of one atom, wrong symmetry operations, wrong multiplicity,... Make sure that the analysis from nn, sgroup and symmetry fit to each other. You may also remove case.vns temporarely to check if the problems

[Wien] QTL-B and "Eigenvalues Below..."

Thanks Peter and Laurence. The suggestion on core states/Rmt value seem to solve it. Here are the results of the tests both of you suggested: > I've two suspicions: > a) Some problem with the struct file. It could be identical positions of > one atom, wrong symmetry operations, wrong multiplicit

[Wien] QTL-B and "Eigenvalues Below..."

Wow, to me this is a clear red flag -- you have 10 too many electrons. > All looks fine here too (data taken from the diverging run with LAPW): > > :NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496 > :NEC02: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2063.0 1.

[Wien] QTL-B and "Eigenvalues Below..."

Laurence Marks wrote: > Wow, to me this is a clear red flag -- you have 10 too many electrons. > > >> All looks fine here too (data taken from the diverging run with LAPW): >> >> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496 >> :NEC02: NUCLEAR AND ELECTRONIC CHARGE

[Wien] question about dielectric tensor

Dear WIEN2k users, I am calculating optical properties of alpha-spodumene with monoclinic structure (space group C2/c no. 15). As expected, the dielectric tensor is not diagonal but have 4 non-zero components (eps_xx, eps_yy, eps_zz and eps_xy). My doubts refer to the question in which coordinate