[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, Thank you for your suggestion about calculating MAE. I adopt it and successfully create the case.struct file using P1 symmetry. But when I used the w2web to initialize the calculation of a cubic system, the kgen program produces only 2052 k-point since I specified the

[Wien] MAE of Co hcp

Thank you very much for your suggestions! On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No, you are NOT using P1 symmetry (but you have 24 symops.) As I said, you have to find a common symmetry for all your cases. Your struct file definitely does not do

[Wien] MAE of Co hcp

No, you are NOT using P1 symmetry (but you have 24 symops.) As I said, you have to find a common symmetry for all your cases. Your struct file definitely does not do this. If you are unable to manage this by yourself, eventually you may have to use a trick like adding a 3rd atom at some

[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, With your suggestion, I recalculate the hcp Co in P1 symmetry with experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in (001), (100) and (010) direction. But I find that the energy in (100) is large than (001) and that in (010) is smaller than (001).

[Wien] MAE of Co hcp

If you change the k-mesh, you need to recalculate also lapw1. However, the proper approach is to find a symmetry (usually the lower one), which accommodates both directions of the magnetization (usually you can run also the higher symmetry case with the low symmetry). Run already the non-SO

[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, Thank you for your suggestion. So if I use the space group P1 for all the cases, it will be ok just for more cpu time. On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: If you change the k-mesh, you need to recalculate also lapw1.