[Wien] RMT in MnPt3

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[Wien] RMT in MnPt3

You did not mention what your RKmax value is. This is more important than the RMTs. Of course, by changing RMTs for Mn you also change the effective RKmax for Pt. In general smaller RMTs (down to 2.0 for Mn) yield more accurate results, provided that you are converged with the number of PWs

[Wien] RMT in MnPt3

Dear prof. Blaha, Thank you for your reply. My RKmax is 8.8. Tomas Kana You did not mention what your RKmax value is. This is more important than the RMTs. Of course, by changing RMTs for Mn you also change the effective RKmax for Pt. In general smaller RMTs (down to 2.0 for Mn) yield more

[Wien] convergence of slab calculations

Dear Wien2K users, I am trying to relax GaAs surface with pair of nitrogen impurities. For that I construct the supercell with 96 atoms ( Spacegroup: 6_Pm. No inversion symmetry). In total I have 12 layers with 8 atoms in each. First (bottom) layer consists of hydrogen atoms (for passivation).

[Wien] convergence of slab calculations

So many things! 1. With your RMT's a RKMAX of 5 should be fine. Personaly I do not believe in using H termination, I consider it flakey. I suspect that your H RMT is too large. 2. Use a k-mesh which gives you the same density in reciprocal space as you need for an adequate bulk calculation --