<div dir="ltr">Dear Wien2k community,<div><br></div><div style> We are trying do calculate the influence of zinc blend (ZB) stacking faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our first goal is to calculate the band gap change along the c-axis (perpendicular to the interface between the two phases), similar to what was done in J. Appl. Phys. 114, 033709 (2013) for two semi-infinite structures.</div>
<div style> In our case, we use a supercell with three ZB cells along (111) (hexagonal form) matched along "c" to a large sequence of WZ cells to guarantee a minimum reproduction of a ZB environment in the stacking fault region.</div>
<div style> We have done calculations for a system with 10 WZ cells, but the gap did not change along the structure and we are now trying 15 WZ cells and the 3 ZB ones (78 atoms in total) to isolate neighbour stacking faults.</div>
<div style> As the gap is our main property, we are using the mBJ potential, but we are facing convergence problems at the first (PBE) SCF calculation.</div><div style> We would be glad if someone could give us any hint about how to improve the PBE scf convergence.</div>
<div style> Here we give some relevant parameters of our calculation (please, do not hesitate in asking others):</div><div style><br></div><div style>*Species: "In" and "P"</div><div style>*Number of atoms: 78</div>
<div style>*RMT: 2.50 (In) and 2.10 (P) (NN-DIST= 4.84768)</div><div style>*RKmax: 9</div><div style>*Emax: 5 (spin-orbit effects)</div><div style>*XC: 13 (PBE)</div><div style>*core-valence separation energy: -6.0</div>
<div style>*GMAX: 20</div><div style>*Inequivalent Kpoints: 12 increased to 24 after some iterations</div><div style>*Mixing schema: MSR1 changed to PRATT with 0.15 mixing factor after some iterations</div><div style>*Calculation options: run_lapw -p -NI -ec 0.0001 -cc 0.0001 -i 150 -it</div>
<div style>** We also attached the energy (Energy.dat) and charge (Charge.dat) convergence evolution.</div><div style> </div><div style><br></div><div style> Many thanks in advance.</div><div style> All the best,</div>
<div style> Luis</div></div>