[Wien] quation about case.in1_st and case.scf

kimia abedi kimiaabedi25 at gmail.com
Mon Nov 22 01:30:44 CET 2010


Dear Professor Blaha and wien2k users

I had initialized a Case with P3121 spacegroup using wien2k10.1 ,
compiler 11.1 ,XC potential PBE .
then checked  Case.in1_st:
…………………………………………………………………………………
Case.in1_st

WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -6.87      0.001 STOP 1
 2   -1.09      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -2.65      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0   -0.82      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4  -12.7       2.5   176   emin/emax/nband #red

………………………………………………………………………………………

And did not change anything in this file.
Then, run scf (kpoint:60) : run_lapw -cc 0.001
And checked Case.scf:
………………………………………………………………………………………

Case.csf

ITERATION 1  :
.
.
.
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  1
:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.3000
             APW+lo
:E1_0001: E( 1)=   -6.5685   E(BOTTOM)=   -6.701   E(TOP)=   -6.436
             LOCAL ORBITAL
:E2_0001: E( 2)=   -0.7630   E(BOTTOM)=   -1.196   E(TOP)=   -0.330
             APW+lo
:E2_0001: E( 2)=    0.3000
             LOCAL ORBITAL
:E0_0001: E( 0)=    0.3000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  2
:e__0002: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)=   -1.1540   E(BOTTOM)=   -2.620   E(TOP)=    0.312
             APW+lo
:E0_0002: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0002: E( 1)=    0.3000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  3
:e__0003: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)=   -1.1540   E(BOTTOM)=   -2.620   E(TOP)=    0.312
             APW+lo
:E0_0003: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0003: E( 1)=    0.3000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  4
:e__0004: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E2_0004: E( 2)=   -2.3710   E(BOTTOM)=   -2.780   E(TOP)=   -1.962
             APW+lo
:E2_0004: E( 2)=    0.3000
             LOCAL ORBITAL
:E0_0004: E( 0)=   -0.8200   E(BOTTOM)=   -1.628   E(TOP)= -200.000
             APW+lo
:E0_0004: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0004: E( 1)=    0.3000
             APW+lo
.
.
.
……………………………….

ITERATION 2:
.
.
.

         ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  1
:e__0001: OVERALL ENERGY PARAMETER IS   -0.2771
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=   -0.2771
             APW+lo
:E1_0001: E( 1)=   -6.5755   E(BOTTOM)=   -6.708   E(TOP)=   -6.443
             LOCAL ORBITAL
:E2_0001: E( 2)=   -0.7690   E(BOTTOM)=   -1.202   E(TOP)=   -0.336
             APW+lo
:E2_0001: E( 2)=   -0.2771
             LOCAL ORBITAL
:E0_0001: E( 0)=   -0.2771
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  2
:e__0002: OVERALL ENERGY PARAMETER IS   -0.2771
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)=   -1.1390   E(BOTTOM)=   -2.608   E(TOP)=    0.330
             APW+lo
:E0_0002: E( 0)=   -0.2771
             LOCAL ORBITAL
:E1_0002: E( 1)=   -0.2771
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  3
:e__0003: OVERALL ENERGY PARAMETER IS   -0.2771
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)=   -1.1400   E(BOTTOM)=   -2.608   E(TOP)=    0.328
             APW+lo
:E0_0003: E( 0)=   -0.2771
             LOCAL ORBITAL
:E1_0003: E( 1)=   -0.2771
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  4
:e__0004: OVERALL ENERGY PARAMETER IS   -0.2771
          OVERALL BASIS SET ON ATOM IS LAPW
:E2_0004: E( 2)=   -2.3860   E(BOTTOM)=   -2.794   E(TOP)=   -1.978
             APW+lo
:E2_0004: E( 2)=   -0.2771
             LOCAL ORBITAL
:E0_0004: E( 0)=   -0.8200   E(BOTTOM)=   -1.638   E(TOP)= -200.000
             APW+lo
:E0_0004: E( 0)=   -0.2771
             LOCAL ORBITAL
:E1_0004: E( 1)=   -0.2771
             APW+lo
.
.
.
………………………….

ITERATION 3:
.
.
.

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  1
:e__0001: OVERALL ENERGY PARAMETER IS   -0.2650
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=   -0.2650
             APW+lo
:E1_0001: E( 1)=   -6.6760   E(BOTTOM)=   -6.807   E(TOP)=   -6.545
             LOCAL ORBITAL
:E2_0001: E( 2)=   -0.8640   E(BOTTOM)=   -1.290   E(TOP)=   -0.438
             APW+lo
:E2_0001: E( 2)=   -0.2650
             LOCAL ORBITAL
:E0_0001: E( 0)=   -0.2650
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  2
:e__0002: OVERALL ENERGY PARAMETER IS   -0.2650
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)=   -0.9170   E(BOTTOM)=   -2.426   E(TOP)=    0.592
             APW+lo
:E0_0002: E( 0)=   -0.2650
             LOCAL ORBITAL
:E1_0002: E( 1)=   -0.2650
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  3
:e__0003: OVERALL ENERGY PARAMETER IS   -0.2650
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)=   -0.9240   E(BOTTOM)=   -2.432   E(TOP)=    0.584
             APW+lo
:E0_0003: E( 0)=   -0.2650
             LOCAL ORBITAL
:E1_0003: E( 1)=   -0.2650
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  4
:e__0004: OVERALL ENERGY PARAMETER IS   -0.2650
          OVERALL BASIS SET ON ATOM IS LAPW
:E2_0004: E( 2)=   -2.6030   E(BOTTOM)=   -3.002   E(TOP)=   -2.204
             APW+lo
:E2_0004: E( 2)=   -0.2650
             LOCAL ORBITAL
:E0_0004: E( 0)=   -0.8200   E(BOTTOM)=   -1.796   E(TOP)= -200.000
             APW+lo
:E0_0004: E( 0)=   -0.2650
             LOCAL ORBITAL
:E1_0004: E( 1)=   -0.2650
             APW+lo
.
.
.
.
. ……………………………………………………………………………………………

OVERALL ENERGY PARAMETER is changing.
 My question:anything wrong in my calculation?

Best regurd

Kimia abedi
Iran

Kimiaabedi25 at gmail.com


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