[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

[Tarik Ouahrani]

Thank you for your answer, I have already  test it without SO ,  its converges,  
 
Analysis of parameter:
:ENE :DIS :CHA001 :CHA002 :CHA003
in ZnHgTe2_no_SO.scf (showing last 10 / 1 lines)
 
--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.313523
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.290125
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.267983
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.266566
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.265113
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.264981
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.264948
:ENE  : ********** TOTAL ENERGY IN Ry =      -140207.264925
--- DIS -----------
:DIS  :  CHARGE DISTANCE       0.1762638
:DIS  :  CHARGE DISTANCE       0.1423183
:DIS  :  CHARGE DISTANCE       0.0844114
:DIS  :  CHARGE DISTANCE       0.0628492
:DIS  :  CHARGE DISTANCE       0.0166895
:DIS  :  CHARGE DISTANCE       0.0086093
:DIS  :  CHARGE DISTANCE       0.0012242
:DIS  :  CHARGE DISTANCE       0.0006328
--- atom dependend parameter CHA -----------
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    10.943045
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    10.968597
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.017871
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.025652
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.041595
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.039903
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.038153
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    11.038592
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.015141
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.066773
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.168247
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.177393
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.192291
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.189278
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.189194
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    16.188715
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.862255
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.839270
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.791705
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.785113
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.773901
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.775799
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.776398
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =    12.776316
 
 
>Any special reason to include relativistic local orbitals? If not, >remove them.>> 3 0 0 0 0 number of atoms for which SO is switch off;>>You switch off spin-orbit for 3 atoms but do not specify which ones. >Probably it's harmless and nothing is switched off at all, but check.
I think that understood your remark,  the line in red must be false, I am new and I do not have nothing but follow the UG, can be that I should replace 0000 by 1 2 3 0, no  Regards
 T.Ouahrani
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