[Wien] presure dependent finite temperature LDA+DMFT study

wasim raja Mondal wasimr.mondal at gmail.com
Fri Aug 8 19:29:57 CEST 2014


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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