Use of mBJ-LDA method to calculate the gap of the ZnS material

Here are the steps to follow to use the mBJ-LDA method to calculate the gap of ZnS :


1/ Run SCF

2/ Create the file ZnS.inm_vresp from the template

3/ Edit the file ZnS.in0 ( Remplace the NR2v by R2v) and save.

4/ Run lapw –NI –i 1

5/ Delete broyd1 et 2

6/ Edit the file again ZnS.in0… ( modifiy…from 13 to..28…) and save.

7/ cp ZnS.in0 ZnS.in0_grr ( Copy the content of ZnS.in0 file into the ZnS.in0_grr file )

8/ Edit the file ZnS.in0_grr… ( Modifier from 28 to 50 )

9/ Edit the file ZnS.inm… … (from 0.0 to 0.1)…and save.

10/ Run lapw –NI –i 200

11/ Repeat with the value of 0.2 for the file ZnS.inm in step 9 and the step 10

End


sup broyd1 et 2
ZnS.inm… (F4) … (0.2 ou 0.1)…save.
run lapw –NI –i 200

la mBJ LDA est spécifique pour la structure cubic ZnS ou toutes les autres phases

The mBJ-LDA is used for all the materials to correct the gap ( a gap close to the experimental)