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

kimia abedi kimiaabedi25 at gmail.com
Tue Nov 23 00:43:04 CET 2010


Dear Professor Blaha
thanks a lot for your reply.

best regard

kimia abedi
Iran
kimiaabedi at gmail.com

On 11/21/10, kimia abedi <kimiaabedi25 at gmail.com> wrote:
> 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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