Search found 2 matches
- Mon Jan 25, 2021 8:49 am
- Forum: Ground state
- Topic: Supercell with Europium impurity : Convergence problem [SOLVED]
- Replies: 1
- Views: 10920
Re: Supercell with Europium impurity : Convergence problem [SOLVED]
Dear all, Problem solved, the trick was to increase diemac! For instance with diemac = 50, nline = 8, nnsclo = 2 : iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -2559.4433619243 -2.559E+03 2.318E-04 1.514E+04 3.752E+00 3.752E+00 ETOT 2 -2577.7352330102 -1.829E+01 7.285E-06 2.796E+04...
- Mon Jan 18, 2021 11:08 am
- Forum: Ground state
- Topic: Supercell with Europium impurity : Convergence problem [SOLVED]
- Replies: 1
- Views: 10920
Supercell with Europium impurity : Convergence problem [SOLVED]
Dear Abinit users, I am dealing with a doped supercell system (Sr[Li2Al2O2N2] where one Sr atom is replaced by Eu atom). I treat it using GGA-PBE and PAW+U on 4f states of Eu. Those 4f states are localized and located in the band gap. From previous computations with rather small supercell sizes, it ...