Dear wien2k experts,
I want to do pressure dependent finite temperature
LDA+DMFT study.
For That I will be doing following:
option 1:
1. First I optimize the structure with decreasing
lattice parameter.
2. Get the pressure value (desired at T=0 K)
3. With Gibbs program get pressure value at
T=300 K
Generally after running wien2K I run wien2wannier interface for getting
Hamiltonian and do DMFT on top that.
This case what I will do?
option 2:
I will get pressure T=0 running wien2K and after running
wien2wannier interface get H(K)and do DMFT on that.
In DMFT I can increase the temperature to T=300. So my
LDA+DMFT dos is same as experimental like T=300 and P=13 Kbar.
Please give some comment.
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