Re: [Wien] 4f Hubbard term

In my experience, yes. On Nov 23, 2017 6:13 PM, "karima Physique" wrote: > Dear wien2k users; > > can we use the method described by G. K. H. Madsen and P. Novák to > estimate the hubbard term for the 4f elements.? > ___

[Wien] 4f Hubbard term

Dear wien2k users; can we use the method described by G. K. H. Madsen and P. Novák to estimate the hubbard term for the 4f elements.? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Question Regarding NMR Calculations and Nuclear quadrupole coupling Constant

To clarify this: Yes, there is a line shift by nuclear quadrupole interaction, and, depending on the size of the EFG, it can be significant for the determinatation of chemical shift or even Knight shift. It appears in perturbation theory beyond first order, which describes the familiar

Re: [Wien] LAPW2: semicore band-ranges too large [QTL-B] error

I am able to run scf without any error now. But I am curious about the rmt of rest of the atoms (Si and O) : the rmts are: Ba/Si/O-2.2/1.58/1.78. now rmt of O and Ba is having a minor difference 0.44. Is it okay or rmt of O should be reduced? The purpose is to calculate band structure and

Re: [Wien] (rotation+translation matrix)

This requires some advanced knowledge of group theory and special considerations of the symmetry operations lost when introducing AFM order. I recommend that you do NOT use runafm, but a regular spin-polarized scf cycle using runsp. This does not need the AFM setup and you don't need to run

Re: [Wien] Intel compilers and MPI versions

Dear Gavin Thank you very much for your complete explanation. Best wishes, Luis 2017-11-23 3:15 GMT-02:00 Gavin Abo : > Students, Classroom Educators (Professors), and Open-Source Contributors > might be able to get a free license for some

[Wien] (rotation+translation matrix)

Dear Prof. Blaha, I am running wien2k version 2013 on a machine of type corei7 with operating system Ubuntu 16.04, fortran compiler 2013 and math libraries mkl. I am going to calculate electronic properties of the UO2 crystal in antiferromagnetic phase. Spacegroup=225 Fm-3m a=b=c=5.4 Ao