ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :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)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906072 -3.4906072 -3.4842155 -3.4842155 -3.4812669 :EIG00006: -3.4798541 -2.5414097 -2.5386643 -2.1099631 -2.1097994 :EIG00011: -2.1089980 -2.1089975 -2.1086391 -2.1086391 -2.1085608 :EIG00016: -2.1085608 -2.1071751 -2.1071612 -1.3820499 -1.3256677 :EIG00021: -1.1457824 -1.1457824 -1.1417802 -1.1414709 -1.1414709 :EIG00026: -1.1167052 -0.4272694 -0.3423540 -0.0394080 -0.0394080 :EIG00031: -0.0338517 0.0032074 0.0697770 0.0697770 0.1104674 :EIG00036: 0.1569604 0.1958664 0.1958664 0.2386227 0.2829103 :EIG00041: 0.2829103 0.3504234 0.3763172 0.3989162 0.4224950 :EIG00046: 0.4224950 0.4449548 0.4999401 0.6154007 0.6154007 :EIG00051: 0.6699395 0.6776272 0.7194377 0.7197920 0.7793431 :EIG00056: 0.7976095 0.8167736 0.8668616 0.8668616 0.8748312 :EIG00061: 0.8778699 0.8778699 0.9235795 0.9292980 1.0158623 :EIG00066: 1.0246518 1.0246518 1.1679675 1.2417561 1.2549953 :EIG00071: 1.2549953 1.2789132 1.4461479 1.4484559 1.4513838 :EIG00076: 1.4513838 1.4624499 1.4624499 1.5029181 1.5633597 :EIG00081: 1.6045956 1.6794784 1.7255002 1.7284482 1.7284482 :EIG00086: 1.7945212 1.8118176 1.8118176 1.8269546 ******************************************************** :KPT : NUMBER OF K-POINTS: 840