[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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