How to apply the methods DFT+U and EECE for corretated electrons

We take the SrVO3 as an example and we applly the both methods for 3d electrons of Vanadium.

You need the following files:

SrVO3.struct

SrVO3.indm[c]

SrVO3.inorb

SrVO3.ineece

parallel   ----> for 4  processors and you need to rename the file to .machines  

                      to make it invisible.

You will find these files in the following link:

SrVO3 files

https://drive.google.com/open?id=1p1F41AlCYdrO03oMPg79x4-bK0tixpHR

Procedure:

-  init_lapw -b -sp    ---> use the default values

-  runsp_lapw -p  ---> for the PBE calculation

if the calculation doesn't converge after 40 default iterations you can continue it with more iterations using this command:

 runsp_lapw -p -i 50 -s lapw1

- calculate the quantity that you want to study and check the result

- save_lapw -d pbe  ---> for the pbe calculation

- runsp_lapw -p -orb --->    PBE+U calculation 
- calculate the quantity that you want to study and check the result

- save_lapw -d pbe-u  ---> for the PBE+U calculation

- runsp_lapw -p -eece  ---> for the PBE+EECE calculation

- calculate the quantity that you want to study and check the result

NB:In addition for present calculations the radius of the cation atomic sphere must be considered, as only within the sphere the EECE and LDA+U potentials are considered.

NB: Try to calculate the DOS and compare the results with those available in this link:

  http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ldau.pdf