Dear all, I'm new to Quantum Espresso and started playing with binary oxides like TiO2 and ZnO. How can I create cells of doped oxides, such as Al doped ZnO with a certain atomic % of Al dopants (say 3 %at) in interstitial sites?
I would add the Al pseudopotential to ATOMIC SPECIES, but I am not sure how to go about creating the lattice for ZnO with 3% interstitial Al atoms.... will this be a cell with 100 atomic positions where 3 are Al atoms? This sounds really hard to generate, especially when I want to vary the dopant % from 1-10%... Will really appreciate any help!! &CONTROL calculation = "scf", prefix = "ZNO", / &SYSTEM ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2, occupations='smearing', smearing='gauss', degauss=0.02, ecutwfc =80.0, !better 140 / &ELECTRONS mixing_mode='plain' mixing_beta = 0.5, startingwfc='random', conv_thr = 1.0d-8 / CELL_PARAMETERS alat 1.55820896 0.00000000 0.00000000 0.00000000 0.86602540 -0.50000000 0.00000000 0.00000000 1.00000000 ATOMIC_SPECIES Zn 65.409 Zn.pbe-d-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS Zn 2.010975287 0.487933254 -0.051360548 Zn 1.234717421 0.199473387 0.448322227 O 1.051679030 0.488287222 -0.051814333 O 1.830251369 0.199830262 0.448810714 K_POINTS (automatic) 2 2 2 0 0 0
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