Dear Wang Riping,
2016-04-22 17:37 GMT+05:00 Wang Riping <[email protected]>: > Dear Prof. Korotin > > > I am going to set the parameter for the input file of wannier_ham.x. > Thank you very much for last reply. > > This following part is copied from the example file for NiO shipped with > quantum ESPRESSO: > WANNIER_AC > Wannier# 1 2 9 > atom 1 > d 1 1.0 > > 1. What why it is starting from 2 to 9 orbitals, not from 1 to 9? The wannier_ham.x code was created to produce a model Hamiltonian for DMFT calculations i.e. to solve the Hubbard model. For NiO the correlated electronic states are Ni-d states. In addition one should consider O-p states since they are strongly hybridised with Ni-d states. The Wannier function basis consists of 8 Wannier functions (5 for Ni-d and 3 for O-p). There are no any reason to consider within DMFT calculation O-s state that corresponds to the first energy band. That is why we start from the second band and use 8 bands for projection. > 2. what is the 1.0 in the last line? How to set it? There is an undocumented feature in the wannier_ham.x code. One can perform a projection of Bloch state not on a pure atomic orbital, but on a linear combinations of atomic orbitals with the same l. To generate WF as a sum of two orbitals: 0.75*(3z^2-r^2) + 0.25*(x^2-y^2) one should create the input for wannier_ham.x code as: WANNIER_AC Wannier# 1 2 9 2 atom 1 d 1 0.75 d 4 0.25 In fact if one want to do a simple projection on a pure atomic orbital the last number of the line d 1 1.0 could be ommited, i.e one can use as input WANNIER_AC Wannier# 1 2 9 atom 1 d 1 > > > Thank you very much. > Wang Riping > 20164.22 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620990 Yekaterinburg Russia _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
