[Wien] إعادة توجيه: 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?

[Wien] إعادة توجيه: 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? 0.563

[Wien] إعادة توجيه: EF not accurate

Repeating your question will not make anyone pay more attention to you. I already said that you should be using the cubic structure as this is what you have made it. Delete ALL your old files then initialize carefully. 2012/3/18 Zahia Aboub : > > > > > I use calcul simple for propret? structural