[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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