[Wien] EF not accurate

18.03.2012 23:29, Zahia Aboub wrote: I use calcul simple for propret? structural at Ni doped SrTiO3, I used the structure to attached and in initialisation utilise separation energie=-6, Rmt*Kmax=5 and K piont =1, but at scf (cucle 1 LAPW2C not finished but give WARNING: EF not accurate ,

[Wien] EF not accurate

I use calcul simple for propret? structural at Ni doped SrTiO3, I used the structure to attached and in initialisation utilise separation energie=-6,? Rmt*Kmax=5 and K piont =1, but at scf (cucle 1 LAPW2C not finished but give WARNING: EF not accurate , new emin,emax,NE-min,NE-max