DFT+DMFT tutorial: Ce with Hubbard-I approximation

Abstract:

In this tutorial we will perform DFT+DMFT Wien2k calculations from scratch, including all steps described in the previous sections. As example, we take the high-temperature γ-phase of Ce employing the Hubbard-I approximation for its localized 4f shell.

Wien2k setup

First we create the Wien2k Ce-gamma.struct file as described in the Wien2k manual for the γ-Ce fcc structure with lattice parameter of 9.75 a.u.

Title                                                                          
F   LATTICE,NONEQUIV.ATOMS:  1225_Fm-3m                                        
MODE OF CALC=RELA unit=bohr                                                    
  9.750000  9.750000  9.750000 90.000000 90.000000 90.000000                   
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ce         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 58.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000

   0      NUMBER OF SYMMETRY OPERATIONS

We initalize non-magnetic Wien2k calculations using the init script as described in the same manual. For this example we specify 3000 k-points in the full Brillouin zone and LDA exchange-correlation potential (vxc=5), other parameters are defaults. The Ce 4f electrons are treated as valence states. Hence, the initialization script is executed as follows

init -b -vxc 5 -numk 3000

and then LDA calculations of non-magnetic γ-Ce are performed by launching the Wien2k run script. These self-consistent LDA calculations will typically take a couple of minutes.

To continue click on the link below:

https://triqs.ipht.cnrs.fr/applications/dft_tools/guide/full_tutorial.html