[Wien] linear energy of Re

[翠玉 耿]

Dear prof. Blaha:

         I'm sorry for the wrong struct.in fact, I'm dealing with a  2*2*2 Ni3Al supercell. I just want to find which site will be substituted by Re(Ni site or Al site). All goes well when i use the usual command run_lapw, except *.scf1 gives such information:

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Re1       
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 1)=    0.3000
             LAPW
          E( 1)=   -2.3950   E(BOTTOM)=   -2.750   E(TOP)=   -2.040
             LOCAL ORBITAL
          E( 3)=    0.3000
             LAPW
          E( 3)=   -1.9550   E(BOTTOM)=   -1.970   E(TOP)=   -1.940
             LOCAL ORBITAL
          E( 2)=    0.3000   E(BOTTOM)=   -0.070   E(TOP)= -200.000
             LAPW
          E( 0)=    0.3000
             LAPW

……

so i think maybe there is something wrong with the linear energy of Re. The following is *.in1 and *.scf2:

*.in1

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 0
 1   -2.92      0.005 STOP 0
 3    0.30      0.000 CONT 0
 3   -2.68      0.010 CONT 0
 2    0.30      0.010 CONT 0
 0    0.30      0.000 CONT 0
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 0
 1   -4.96      0.005 STOP 0
 2    0.30      0.010 CONT 0
 0    0.30      0.000 CONT 0
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 0
 1   -4.96      0.005 STOP 0
 2    0.30      0.010 CONT 0
 0    0.30      0.000 CONT 0

……

*.scf2

:GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
        Energy to separate semicore and valencestates:  -0.09763


:NOE  : NUMBER OF ELECTRONS          = 467.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.75214

 

Prof Blaha, as you suggusted, I should try the command run_lapw -in1new2, right?

                                                                       

 

 



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