Re: [Wien] confirm b5f7071692267cc97d906fdf2c8dc3b01bab99c9

On 2018-02-13 04:50, halim said wrote: Le Samedi 10 février 2018 2h06, "wien-requ...@zeus.theochem.tuwien.ac.at" a écrit : Your membership in the mailing list Wien has been disabled due to excessive bounces The last bounce received from you was dated

Re: [Wien] Methods to change spin states

Dear Laurence, when we calculated the exchange integrals by subtracting total energy of different spin configurations we first converged single configuration. Starting .clmup(dn) and .vorbup(dn) for next configuration were obtained by fliping the selected spin. To this end simple programs were

[Wien] WIEN2k_17.1

Dear WIEN users, I successfully compiled WIEN2k_17.1 with the exception of lapw0. As required in User's Guide (11.1.2) I downloaded libxc-3.00. However, after ./configure FC=ifort--prefix=$LIBXCDIR error appeared: checking for Fortran flag to compile .f90 files... unknown configure: error:

Re: [Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k

Dear R. Chouhan, there is one point missing in your discussion with Peter and Xavier: the GGA+U method can lead to different selfconsistent solutions depending on the starting population matrix for the Nd f-states. One recent example showing that automatically created population matrix can lead

Re: [Wien] Wannier90 and the case_hr.dat file

Dear Timothy, bkq program has two options for hr_dat input: old format (before approx. 2013) and new one, which is your case and in the input inhr=1. Second problem may be with number of atoms for which the wannier functions were calculated. The input is simple:

Re: [Wien] Problem Wannier

Dear Manish Kumar, wannier90 is not included in the WIEN2k, but it is a freeware,which you can download from the wannier90 web page. If you compile the last version and put it in directory wannier90, the sequence of commands is x kgen -fbz x lapw1 -p -orb write_inwf write_win

Re: [Wien] initso - convergence jump after reduction of symmetry

Dear Vojta, I encountered the problem you describe several times, tried to find the remedy and failed. The only unpleasant way which works is to start the calculation from scratch with reduced symmetry. Other possibility would be after converging the calculation rotate the density to local system

Re: [Wien] about cfp

Dear Leila, this is one problem we are working on. 3d and 5f electrons are more delocalized compared to 4f and this makes the first step - correlated electrons in the core - more difficult. On the other hand their selfinteraction is weaker and there are other ways how to get rid of it. Pavel

Re: [Wien] magnetic anisotropy and zero-field splitting

University Beijing 100084, P. R. China Email: binshao1...@gmail.com From: novakp Date: 2014-10-04 16:39 To: A Mailing list for WIEN2k users Subject: Re: [Wien] magnetic anisotropy and zero-field splitting Dear Bin Shao, single ion anisotropy results from coupling of the spin of atom

Re: [Wien] magnetic anisotropy and zero-field splitting

Dear Bin Shao, single ion anisotropy results from coupling of the spin of atom to the magnetization by exchange interaction and to orbital moment of the atom by spin-orbit interaction. Orbital moment feels the crystal lattice due to the crystal field. One can project above interactions on the