[Wien] mBJ + U

shifts the f-states a bit. Why should mBJ + SO not work ? Maybe the standard kinetic energy density is ill defined when SO is added, but I'd expect it should still be possible ... Am 08.02.2012 15:18, schrieb Pablo de la Mora: Dear Wien-users, I have a system with a 4d and a 4f elements

[Wien] Rutile structure and antiferromagnetic calculation

to the identity. Please verify, that runafm and runsp give the same results! Regards Am 28.10.2011 22:09, schrieb Pablo de la Mora: I have tried an antiferromagnetic calculation on the rutile structure and it does not seem to work: the structure is: (CrO2 is not antiferromagnetic

[Wien] Rutile structure and antiferromagnetic calculation

I have tried an antiferromagnetic calculation on the rutile structure and it does not seem to work: the structure is: (CrO2 is not antiferromagnetic, and the parameters I use are not precise, I erased some lines) Title CXY LATTICE,NONEQUIV.ATOMS: 4 65 Cmmm MODE OF CALC=RELA unit=ang

[Wien] Magnetic properties or 5d metals

is includded. Am 02.06.2011 14:13, schrieb Pablo de la Mora: Dear WIEN users, Compounds with 5d metals have magnetic properties, but due to the extended nature of the 5d orbitals the calculations give non-magnetic results, includding the Hubbard U (Uh). I have calculated the Uh using

[Wien] Magnetic properties or 5d metals

Dear WIEN users, Compounds with 5d metals have magnetic properties, but due to the extended nature of the 5d orbitals the calculations give non-magnetic results, includding the Hubbard U (Uh). I have calculated the Uh using the method proposed by G. Madsen and P. Novak: Notes

[Wien] [*] Re: quality FERMI surface

You are right, I did not take into account the fact that your system it is body centered (I4/mmm 139), so the primitive cell is not 'tetragonal' (F3 in xcrysden). So the k-points in each direction, that are not perpendicular, is about the same. The problem with the Fermi surfaces is

[Wien] Quality FERMI surface

There is an earlier (25/05/10 9:57) reply to your question El 25/05/10 11:01, puday at iitk.ac.in escribi?: Dear Wien2k developers and users, I am using WIEN2K82 with operating system Linux.The purpose of my calculation is to get quality FERMI surface. I am running the BaFe2As2.struct using

[Wien] quality FERMI surface

In your definition you also need to give the atomic positions. I feel that there is something wrong, the size of the reciprocal cell is inversely proportional to the crystal cell so the k points should reflect this, I tried this case (with one atom) and I got 55x55x16, which is correct;

[Wien] Compiling options for Intel Fortran 11

From: Pablo de la Mora y Palomar Askinasy pm at hp.fciencias.unam.mx To: wien at zeus.theochem.tuwien.ac.at Date: 04/21/2010 08:09 PM Subject: [Wien] Compiling options for Intel Fortran 11 Sent by: wien-bounces at zeus.theochem.tuwien.ac.at

[Wien] Fortran compiler

you can search for the intel compiler by: non-commercial intel fortran and you get http://software.intel.com/en-us/articles/non-commercial-software-development/ sometimes it is tricky to install, but the non-commercial is free as long as you are not doing busines. Better is

[Wien] Planes in valence charge densityalpa dashora escribió:

The best plane is (in file WS2.in5): 1 0 0 0 1 0 1 0 1/2 which is a vertical plane WS2.in5: 1 0 0 1 # x, y, z, divisorof origin 0 1 0 1 # x, y, z, divisorof x-end 2 0 1 2 # x, y, z, divisorof y-end 3 2 3

[Wien] LDA+U calculating U for Ir

( N,KAPPA,OCCUP) total of 6.5 electrons removed from the +.5-1 Are these choices (3,5 for up+.5, 3,4 for dn+.5, 3,5 for up+.5-1, 3,2 for dn+.5-1) correct? Thanks Pablo de la Mora

[Wien] Compilation errors with Intel ifort and mkl

anyone? Thanks Pablo de la Mora