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