[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

Dear wien users I have wien2k_12 ,whith ubuntu 12.04 , i worke with GdCo3 structure Spacegroup: 166 (R-3m) and in lstart i got this msg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING:

Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

There are not many options: * increase the Rmt (it depends on how much room do you have between Gd and Co); * lower down the Ecut energy, e.g. -10.8 Ry (I never tried below -10 Ry, but hopefully it is possible). Oleg On 18/06/2013 7:23 AM, mouhamed mahdi wrote: Dearwien users I have

Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

iworke with GdCo3 structure Spacegroup: 166 (R-3m) and inlstart i got thismsg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and runscf-cycle with core density superposition :WARNING: Or: rerunlstart with lower E-core separation energy