--------- :ITE001: 1. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.48288E+00 :EFG001: EFG = -0.02074 *10**21 V / m**2 V20 TOT/SRF= -0.01796 -0.05490 V22 TOT/SRF= -0.00003 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01034 0.00000 0.00000 0.01034 0.00000 0.00000 0.00000 0.01040 0.00000 0.00000 0.01040 0.00000 0.00000 0.00000 -0.02074 0.00000 0.00000 -0.02074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00262 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.48288E+00 :EFG002: EFG = -0.02074 *10**21 V / m**2 V20 TOT/SRF= -0.01796 -0.05490 V22 TOT/SRF= -0.00003 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01034 0.00000 0.00000 0.01034 0.00000 0.00000 0.00000 0.01040 0.00000 0.00000 0.01040 0.00000 0.00000 0.00000 -0.02074 0.00000 0.00000 -0.02074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00262 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.24921E+00 :EFG003: EFG = -0.01055 *10**21 V / m**2 V20 TOT/SRF= 0.00460 0.00634 V22 TOT/SRF= -0.00790 -0.01090 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01055 0.00000 0.00000 -0.01055 0.00000 0.00000 0.00000 0.00524 0.00000 0.00000 0.00524 0.00000 0.00000 0.00000 0.00531 0.00000 0.00000 0.00531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00647 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.20151E+00 :EFG004: EFG = -0.02757 *10**21 V / m**2 V20 TOT/SRF= 0.01194 0.01413 V22 TOT/SRF= -0.02068 -0.02447 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.02757 0.00000 0.00000 -0.02757 0.00000 0.00000 0.00000 0.01379 0.00000 0.00000 0.01379 0.00000 0.00000 0.00000 0.01379 0.00000 0.00000 0.01379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 417.895 -417.895 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2324274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2324274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2324274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2324274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1399592E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1399592E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4328433E-05 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4328433E-05 :DEN : DENSITY INTEGRALS = -24475.212126 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.39187 -0.39187 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60786 -0.60786 :VZERO:v0,v0c,v0x -1.24198 -0.39187 -0.85011 v5,v5c,v5x -1.24198 -0.39187 -0.85011 :VZERY:v0,v0c,v0x -1.42299 -0.60786 -0.81513 v5,v5c,v5x -1.42299 -0.60786 -0.81513 :VZERX:v0,v0c,v0x -0.50333 0.19120 -0.69452 v5,v5c,v5x -0.50333 0.19120 -0.69452 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)= -3.2400 E(BOTTOM)= -3.280 E(TOP)= -3.200 LOCAL ORBITAL :E2_0001: E( 2)= 0.5050 E(BOTTOM)= 0.230 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2400 E(BOTTOM)= -3.280 E(TOP)= -3.200 LOCAL ORBITAL :E2_0002: E( 2)= 0.5050 E(BOTTOM)= 0.230 E(TOP)= 0.780 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0350 E(BOTTOM)= -2.100 E(TOP)= -1.970 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.190 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.4700 E(BOTTOM)= -2.040 E(TOP)= -0.900 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2400 E(BOTTOM)= -1.100 E(TOP)= 0.620 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2387167 -3.2387167 -3.2379791 -3.2379773 -3.2336509 :EIG00006: -3.2329767 -3.2329733 -3.2323626 -3.2321567 -3.2321550 :EIG00011: -3.2315998 -3.2315998 -2.0249250 -2.0249148 -2.0248371 :EIG00016: -2.0248346 -2.0246190 -2.0246062 -2.0246003 -2.0245977 :EIG00021: -2.0245899 -2.0245888 -2.0245881 -2.0245870 -2.0240632 :EIG00026: -2.0240120 -2.0239286 -2.0238049 -2.0234000 -2.0233059 :EIG00031: -2.0232663 -2.0232488 -1.4526914 -1.4428505 -0.4043437 :EIG00036: -0.3993879 -0.3987306 -0.3565308 -0.3554650 -0.3468782 :EIG00041: -0.3468780 -0.2558713 -0.2395842 -0.2106705 0.1608410 :EIG00046: 0.1798002 0.1906877 0.2948690 0.3028506 0.3173582 :EIG00051: 0.3334208 0.3334217 0.3554154 0.3657636 0.3657681 :EIG00056: 0.4175897 0.4193612 0.4338432 0.4588401 0.4734025 :EIG00061: 0.4740856 0.5085492 0.5269700 0.5351273 0.5558522 :EIG00066: 0.5670959 0.5671684 0.5822169 0.5822182 0.5889574 :EIG00071: 0.6090208 0.6429402 0.6482183 0.6568860 0.7090099 :EIG00076: 0.7501361 0.7501362 0.7553191 0.8118207 0.8500577 :EIG00081: 0.8588871 0.8886159 0.9261630 0.9484136 0.9502770 :EIG00086: 0.9502796 0.9636779 0.9758889 0.9889359 1.0135712 :EIG00091: 1.0495290 1.1155380 1.1341315 1.1347127 1.1347136 :EIG00096: 1.1601556 1.1666131 1.1902088 1.1930575 1.1930588 :EIG00101: 1.1931168 1.1942938 1.1961152 1.1975571 1.2151230 :EIG00106: 1.2151248 1.2186712 1.2243518 1.2275606 1.2678221 :EIG00111: 1.2714983 1.2792572 1.3247494 1.3967014 1.3967049 :EIG00116: 1.4531670 1.4532354 1.4819963 1.5071786 1.5076730 :EIG00121: 1.5216669 1.5424277 1.5429240 1.5813050 1.5884510 :EIG00126: 1.5884516 1.6031087 1.6356373 1.6366776 1.6413977 :EIG00131: 1.7289049 1.7531621 1.7739970 1.7973913 1.8716651 :EIG00136: 1.8860426 1.9333917 1.9386694 1.9502695 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3099298 -3.3099298 -3.3083943 -3.3083943 -3.3083791 -3.3083791 -3.3066168 -3.3066168 -3.2012463 -3.2012463 -3.1997666 -3.1997666 -3.1997653 -3.1997653 -3.1973353 -3.1973353 -3.1962729 -3.1962729 -3.1953316 -3.1953316 -3.1953253 -3.1953253 -3.1952089 -3.1952089 -2.0563919 -2.0563919 -2.0563867 -2.0563867 -2.0563843 -2.0563843 -2.0563758 -2.0563758 -2.0561499 -2.0561499 -2.0561302 -2.0561302 -2.0560850 -2.0560850 -2.0560340 -2.0560340 -2.0034264 -2.0034264 -2.0034212 -2.0034212 -2.0034019 -2.0034019 -2.0033900 -2.0033900 -2.0029894 -2.0029894 -2.0029604 -2.0029604 -2.0029385 -2.0029385 -2.0028795 -2.0028795 -2.0025610 -2.0025610 -2.0025529 -2.0025529 -2.0025474 -2.0025474 -2.0024733 -2.0024733 -1.4526914 -1.4526914 -1.4428504 -1.4428504 -0.4774336 -0.4774336 -0.4601314 -0.4601314 -0.3572880 -0.3572880 -0.3554668 -0.3554668 -0.3476217 -0.3476217 -0.3239305 -0.3239305 -0.2993259 -0.2993259 -0.2558632 -0.2558632 -0.2395469 -0.2395469 -0.2042242 -0.2042242 0.1605900 0.1605900 0.1795966 0.1795966 0.1908420 0.1908420 0.2934757 0.2934757 0.3042453 0.3042453 0.3152941 0.3152941 0.3316657 0.3316657 0.3371936 0.3371936 0.3551469 0.3551469 0.3613433 0.3613433 0.3701158 0.3701158 0.4174855 0.4174855 0.4198065 0.4198065 0.4337481 0.4337481 0.4586945 0.4586945 0.4732368 0.4732368 0.4739239 0.4739239 0.5083747 0.5083747 0.5269598 0.5269598 0.5350117 0.5350117 0.5556825 0.5556825 0.5673048 0.5673048 0.5676229 0.5676229 0.5804979 0.5804979 0.5829548 0.5829548 0.5901745 0.5901745 0.6090407 0.6090407 0.6428374 0.6428374 0.6483241 0.6483241 0.6571596 0.6571596 0.7081808 0.7081808 0.7468668 0.7468668 0.7549311 0.7549311 0.7553239 0.7553239 0.8117829 0.8117829 0.8499481 0.8499481 0.8587964 0.8587964 0.8886538 0.8886538 0.9264773 0.9264773 0.9482350 0.9482350 0.9494360 0.9494360 0.9508046 0.9508046 0.9612892 0.9612892 0.9763126 0.9763126 0.9890155 0.9890155 1.0141944 1.0141944 1.0521261 1.0521261 1.1155552 1.1155552 1.1336402 1.1336402 1.1341132 1.1341132 1.1353226 1.1353226 1.1597328 1.1597328 1.1665032 1.1665032 1.1893281 1.1893281 1.1901985 1.1901985 1.1918644 1.1918644 1.1945295 1.1945295 1.1969023 1.1969023 1.1969334 1.1969334 1.1974063 1.1974063 1.2106957 1.2106957 1.2186822 1.2186822 1.2193449 1.2193449 1.2238359 1.2238359 1.2289333 1.2289333 1.2685669 1.2685669 1.2718331 1.2718331 1.2792628 1.2792628 1.3249477 1.3249477 1.3924380 1.3924380 1.4015480 1.4015480 1.4508916 1.4508916 1.4534663 1.4534663 1.4851814 1.4851814 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00128: 128 0.517619 0.550434 1.00000000 :BAN00129: 129 0.523924 0.565368 1.00000000 :BAN00130: 130 0.523924 0.565368 1.00000000 :BAN00131: 131 0.523937 0.570288 1.00000000 :BAN00132: 132 0.523937 0.570288 1.00000000 :BAN00133: 133 0.529965 0.576684 1.00000000 :BAN00134: 134 0.529965 0.576684 1.00000000 :BAN00135: 135 0.529965 0.586758 0.97717668 :BAN00136: 136 0.529965 0.586758 0.97717667 :BAN00137: 137 0.574306 0.621587 0.02282333 :BAN00138: 138 0.574306 0.621587 0.02282332 :BAN00139: 139 0.578215 0.631110 0.00000000 :BAN00140: 140 0.578215 0.631110 0.00000000 :BAN00141: 141 0.595287 0.658648 0.00000000 :BAN00142: 142 0.595287 0.658648 0.00000000 :BAN00143: 143 0.621258 0.666672 0.00000000 Energy to separate low and high energystates: 0.11059 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.57772 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.922934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3806 6.4219 6.0844 0.0286 2.1539 2.1537 2.1142 1.3153 1.0621 1.2552 1.2233 1.2286 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0856 -0.3139 6.0605 -3.1980 0.0660 -0.3032 0.0066 -0.5081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2951 0.2398 0.3613 0.3518 6.0182 0.4743 0.0221 0.3678 VXX VYY VZZ UP TO R :VZZ001: 1.48911 1.28782 -2.77694 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.922932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3806 6.4219 6.0844 0.0286 2.1539 2.1537 2.1142 1.3153 1.0621 1.2552 1.2233 1.2286 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0856 -0.3139 6.0605 -3.1980 0.0660 -0.3032 0.0066 -0.5081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2951 0.2398 0.3613 0.3518 6.0182 0.4743 0.0221 0.3678 VXX VYY VZZ UP TO R :VZZ002: 1.48912 1.28783 -2.77695 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.877915 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.2046 1.627110.0302 0.0133 0.5498 0.5388 0.5387 2.0078 2.0073 2.0043 2.0042 2.0068 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1339 -0.2746 0.0211 -0.3716 9.9586 -2.0241 0.0004 -1.5219 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0707 0.3072 1.6061 0.3174 0.0716 0.4536 0.0129 0.4981 QXX QXY QYY QZZ UP TO R :VZZ003: -2.14791 0.00000 1.07059 1.07732 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 6.991488 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8820 4.9124 0.1759 0.0202 1.6468 1.6328 1.6328 0.0380 0.0369 0.0405 0.0404 0.0202 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8505 -1.4447 4.7103 -0.3696 0.0048 -0.2877 0.0008 -0.2873 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0317 0.2794 0.2022 0.3188 0.1710 0.3953 0.0194 0.4118 QXX QXY QYY QZZ UP TO R :VZZ004: -9.44625 0.00000 4.71007 4.73618 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -151.561667665 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.939203743 Ry :2S 001: 2S -58.864165167 Ry :2PP001: 2P* -50.666686029 Ry :2P 001: 2P -49.751483193 Ry :3S 001: 3S -5.691649096 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -511.939203696 Ry :2S 002: 2S -58.864165120 Ry :2PP002: 2P* -50.666685983 Ry :2P 002: 2P -49.751483146 Ry :3S 002: 3S -5.691649051 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 266.860 266.860 0.000 0.000 :1S 003: 1S -858.573786729 Ry :2S 003: 2S -108.052773558 Ry :2PP003: 2P* -96.533266790 Ry :2P 003: 2P -93.851512614 Ry :3S 003: 3S -12.936611210 Ry :3PP003: 3P* -9.066879774 Ry :3P 003: 3P -8.697268454 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.383927214 Ry :2S 004: 2S -430.899225310 Ry :2PP004: 2P* -406.016356801 Ry :2P 004: 2P -377.995502621 Ry :3S 004: 3S -90.086049280 Ry :3PP004: 3P* -79.623506079 Ry :3P 004: 3P -74.210139548 Ry :3DD004: 3D* -55.787153528 Ry :3D 004: 3D -54.631881154 Ry :4S 004: 4S -16.800508037 Ry :4PP004: 4P* -12.997219000 Ry :4P 004: 4P -11.859952751 Ry :4DD004: 4D* -5.639621538 Ry :4D 004: 4D -5.446633385 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855631 0.000000 14796.942157 14802.797787 :RTO002: 2 5.855631 0.000000 14796.942157 14802.797787 :RTO003: 3 40.771160 0.000000 34820.375606 34861.146766 :RTO004: 4 270.639665 0.000000 320141.060331 320411.699995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.8135395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9219063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 24.9219043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8770683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 52.9890443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98752 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.0363057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1646180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1646180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8109598 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0322561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00313 0.99999 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5025848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.5025859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1720995 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0954296 :DIS : CHARGE DISTANCE ( 0.5025859 for atom 2 spin 1) 0.2889598 :BIG check (qbig,qrms,qtot) 0.168D+00 0.239D+00 0.289D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.60025 DISTAN 0.5023046 :CHARG: CLM CHARGE TOTAL 4.25583 DISTAN 0.1233587 :REDuction and DMIX in Broyd: 0.6611 0.1322 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.0529976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1585502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1585502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126125 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0311758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.286499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 151.035 -151.035 0.000 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -151.035 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -151.035000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE002: 2. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.48472E+00 :EFG001: EFG = -0.08990 *10**21 V / m**2 V20 TOT/SRF= -0.07785 -0.05344 V22 TOT/SRF= 0.00249 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04744 0.00000 0.00000 0.04744 0.00000 0.00000 0.00000 0.04246 0.00000 0.00000 0.04246 0.00000 0.00000 0.00000 -0.08990 0.00000 0.00000 -0.08990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.05545 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.48472E+00 :EFG002: EFG = -0.08990 *10**21 V / m**2 V20 TOT/SRF= -0.07785 -0.05344 V22 TOT/SRF= 0.00249 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04744 0.00000 0.00000 0.04744 0.00000 0.00000 0.00000 0.04246 0.00000 0.00000 0.04246 0.00000 0.00000 0.00000 -0.08990 0.00000 0.00000 -0.08990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.05545 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.25139E+00 :EFG003: EFG = -0.06412 *10**21 V / m**2 V20 TOT/SRF= 0.02787 0.00622 V22 TOT/SRF= -0.04803 -0.01069 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06412 0.00000 0.00000 -0.06412 0.00000 0.00000 0.00000 0.03194 0.00000 0.00000 0.03194 0.00000 0.00000 0.00000 0.03218 0.00000 0.00000 0.03218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00383 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.19990E+00 :EFG004: EFG = -0.26550 *10**21 V / m**2 V20 TOT/SRF= 0.11525 0.01482 V22 TOT/SRF= -0.19896 -0.02567 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26550 0.00000 0.00000 -0.26550 0.00000 0.00000 0.00000 0.13242 0.00000 0.00000 0.13242 0.00000 0.00000 0.00000 0.13308 0.00000 0.00000 0.13308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 388.658 -388.658 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2334319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2334319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2334319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2334319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1449125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1449125E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4542593E-05 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4542593E-05 :DEN : DENSITY INTEGRALS = -24473.369826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.39176 -0.39176 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60722 -0.60722 :VZERO:v0,v0c,v0x -1.24099 -0.39176 -0.84924 v5,v5c,v5x -1.24099 -0.39176 -0.84924 :VZERY:v0,v0c,v0x -1.42240 -0.60722 -0.81518 v5,v5c,v5x -1.42240 -0.60722 -0.81518 :VZERX:v0,v0c,v0x -0.50334 0.19057 -0.69391 v5,v5c,v5x -0.50334 0.19057 -0.69391 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)= -3.2500 E(BOTTOM)= -3.290 E(TOP)= -3.210 LOCAL ORBITAL :E2_0001: E( 2)= 0.5000 E(BOTTOM)= 0.230 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2500 E(BOTTOM)= -3.290 E(TOP)= -3.210 LOCAL ORBITAL :E2_0002: E( 2)= 0.5000 E(BOTTOM)= 0.230 E(TOP)= 0.770 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0300 E(BOTTOM)= -2.090 E(TOP)= -1.970 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.190 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.4700 E(BOTTOM)= -2.040 E(TOP)= -0.900 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2450 E(BOTTOM)= -1.100 E(TOP)= 0.610 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2509704 -3.2509560 -3.2502413 -3.2502287 -3.2454381 :EIG00006: -3.2447727 -3.2447693 -3.2444829 -3.2444703 -3.2441661 :EIG00011: -3.2439347 -3.2439203 -2.0242938 -2.0242836 -2.0242074 :EIG00016: -2.0242032 -2.0239885 -2.0239758 -2.0239698 -2.0239671 :EIG00021: -2.0239609 -2.0239589 -2.0239585 -2.0239565 -2.0234306 :EIG00026: -2.0233795 -2.0232960 -2.0231721 -2.0227693 -2.0226751 :EIG00031: -2.0226355 -2.0226182 -1.4549675 -1.4451443 -0.4054777 :EIG00036: -0.4014203 -0.4007704 -0.3582659 -0.3544127 -0.3490192 :EIG00041: -0.3490185 -0.2547955 -0.2384196 -0.2101597 0.1605444 :EIG00046: 0.1792380 0.1901577 0.2949545 0.3027846 0.3144041 :EIG00051: 0.3302438 0.3302505 0.3547717 0.3654496 0.3654554 :EIG00056: 0.4102084 0.4197367 0.4291534 0.4519498 0.4668014 :EIG00061: 0.4674167 0.5021792 0.5197695 0.5271559 0.5482833 :EIG00066: 0.5577953 0.5578551 0.5742098 0.5742169 0.5799452 :EIG00071: 0.6068848 0.6322156 0.6387443 0.6474177 0.7077277 :EIG00076: 0.7453542 0.7453601 0.7554268 0.8077978 0.8478939 :EIG00081: 0.8562741 0.8853056 0.9216978 0.9477282 0.9492411 :EIG00086: 0.9492457 0.9616533 0.9742882 0.9877256 1.0105230 :EIG00091: 1.0480245 1.1147788 1.1322000 1.1322648 1.1322648 :EIG00096: 1.1577475 1.1645453 1.1878156 1.1905517 1.1912263 :EIG00101: 1.1912274 1.1921212 1.1935368 1.1960031 1.2145172 :EIG00106: 1.2145207 1.2160824 1.2215523 1.2250655 1.2657535 :EIG00111: 1.2703810 1.2788025 1.3237984 1.3953111 1.3953144 :EIG00116: 1.4526729 1.4527452 1.4820191 1.5066266 1.5078604 :EIG00121: 1.5204955 1.5419131 1.5424492 1.5792554 1.5862485 :EIG00126: 1.5862497 1.6027068 1.6359639 1.6362770 1.6394085 :EIG00131: 1.7285228 1.7511794 1.7727609 1.7973145 1.8717385 :EIG00136: 1.8857403 1.9337117 1.9373199 1.9491993 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3221614 -3.3221614 -3.3206352 -3.3206352 -3.3206207 -3.3206207 -3.3188705 -3.3188705 -3.2134440 -3.2134440 -3.2118651 -3.2118651 -3.2118571 -3.2118571 -3.2092227 -3.2092227 -3.2081838 -3.2081838 -3.2074729 -3.2074729 -3.2073689 -3.2073689 -3.2073552 -3.2073552 -2.0557664 -2.0557664 -2.0557602 -2.0557602 -2.0557577 -2.0557577 -2.0557495 -2.0557495 -2.0555241 -2.0555241 -2.0555044 -2.0555044 -2.0554604 -2.0554604 -2.0554085 -2.0554085 -2.0027923 -2.0027923 -2.0027870 -2.0027870 -2.0027689 -2.0027689 -2.0027559 -2.0027559 -2.0023541 -2.0023541 -2.0023252 -2.0023252 -2.0023039 -2.0023039 -2.0022442 -2.0022442 -2.0019276 -2.0019276 -2.0019188 -2.0019188 -2.0019133 -2.0019133 -2.0018393 -2.0018393 -1.4549675 -1.4549675 -1.4451442 -1.4451442 -0.4794726 -0.4794726 -0.4619414 -0.4619414 -0.3592840 -0.3592840 -0.3544145 -0.3544145 -0.3489052 -0.3489052 -0.3256940 -0.3256940 -0.3014405 -0.3014405 -0.2547875 -0.2547875 -0.2383845 -0.2383845 -0.2039184 -0.2039184 0.1602969 0.1602969 0.1790374 0.1790374 0.1903099 0.1903099 0.2935420 0.2935420 0.3041921 0.3041921 0.3124545 0.3124545 0.3285175 0.3285175 0.3338653 0.3338653 0.3545113 0.3545113 0.3610375 0.3610375 0.3697802 0.3697802 0.4101054 0.4101054 0.4201565 0.4201565 0.4290491 0.4290491 0.4518045 0.4518045 0.4665947 0.4665947 0.4672901 0.4672901 0.5020074 0.5020074 0.5197627 0.5197627 0.5270357 0.5270357 0.5480693 0.5480693 0.5580177 0.5580177 0.5583676 0.5583676 0.5724793 0.5724793 0.5747047 0.5747047 0.5814760 0.5814760 0.6068594 0.6068594 0.6321235 0.6321235 0.6388564 0.6388564 0.6476973 0.6476973 0.7067435 0.7067435 0.7421233 0.7421233 0.7502711 0.7502711 0.7554314 0.7554314 0.8077589 0.8077589 0.8477857 0.8477857 0.8561824 0.8561824 0.8853418 0.8853418 0.9220114 0.9220114 0.9475466 0.9475466 0.9483832 0.9483832 0.9497712 0.9497712 0.9592373 0.9592373 0.9747263 0.9747263 0.9878053 0.9878053 1.0112229 1.0112229 1.0505666 1.0505666 1.1147959 1.1147959 1.1311706 1.1311706 1.1321833 1.1321833 1.1328951 1.1328951 1.1573210 1.1573210 1.1644302 1.1644302 1.1869944 1.1869944 1.1883886 1.1883886 1.1892899 1.1892899 1.1923804 1.1923804 1.1943613 1.1943613 1.1949697 1.1949697 1.1958543 1.1958543 1.2100985 1.2100985 1.2160756 1.2160756 1.2187321 1.2187321 1.2211118 1.2211118 1.2263918 1.2263918 1.2664990 1.2664990 1.2707155 1.2707155 1.2788067 1.2788067 1.3239957 1.3239957 1.3909782 1.3909782 1.4002243 1.4002243 1.4503622 1.4503622 1.4530453 1.4530453 1.4851767 1.4851767 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.515997 0.556146 1.00000000 :BAN00131: 131 0.516009 0.564055 1.00000000 :BAN00132: 132 0.516009 0.564055 1.00000000 :BAN00133: 133 0.522654 0.568359 1.00000000 :BAN00134: 134 0.522654 0.568359 1.00000000 :BAN00135: 135 0.522654 0.578871 0.97420853 :BAN00136: 136 0.522654 0.578871 0.97420851 :BAN00137: 137 0.566001 0.617182 0.02575342 :BAN00138: 138 0.566001 0.617182 0.02575338 :BAN00139: 139 0.569323 0.625481 0.00003808 :BAN00140: 140 0.569323 0.625481 0.00003808 :BAN00141: 141 0.587246 0.653330 0.00000000 :BAN00142: 142 0.587246 0.653330 0.00000000 :BAN00143: 143 0.615052 0.660690 0.00000000 :BAN00144: 144 0.615052 0.660690 0.00000000 :BAN00145: 145 0.634295 0.677124 0.00000000 Energy to separate low and high energystates: 0.11029 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.56977 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.993784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3805 6.4181 6.1597 0.0282 2.1526 2.1526 2.1129 1.3300 1.0743 1.2698 1.2403 1.2452 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0857 -0.3128 6.0608 -3.2099 0.0668 -0.3016 0.0066 -0.5075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2945 0.2390 0.3574 0.3496 6.0930 0.4669 0.0216 0.3642 VXX VYY VZZ UP TO R :VZZ001: 1.55630 1.36368 -2.91998 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.993784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3805 6.4181 6.1597 0.0282 2.1526 2.1526 2.1129 1.3300 1.0743 1.2698 1.2403 1.2452 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0857 -0.3128 6.0608 -3.2099 0.0668 -0.3016 0.0066 -0.5075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2945 0.2390 0.3574 0.3496 6.0930 0.4669 0.0216 0.3642 VXX VYY VZZ UP TO R :VZZ002: 1.55631 1.36367 -2.91998 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.854366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.2035 1.606910.0284 0.0131 0.5423 0.5322 0.5322 2.0074 2.0069 2.0039 2.0038 2.0064 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1327 -0.2735 0.0208 -0.3720 9.9586 -2.0235 0.0004 -1.5187 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0707 0.3070 1.5861 0.3158 0.0699 0.4466 0.0126 0.4906 QXX QXY QYY QZZ UP TO R :VZZ003: -1.97637 0.00000 0.98231 0.99405 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 6.985448 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8819 4.9121 0.1709 0.0197 1.6468 1.6327 1.6326 0.0373 0.0356 0.0398 0.0397 0.0186 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8506 -1.4470 4.7126 -0.3715 0.0048 -0.2870 0.0008 -0.2867 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0313 0.2771 0.1995 0.3169 0.1660 0.3893 0.0188 0.4066 QXX QXY QYY QZZ UP TO R :VZZ004: -9.56240 0.00000 4.76834 4.79407 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -152.059000934 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.962245915 Ry :2S 001: 2S -58.885970685 Ry :2PP001: 2P* -50.688783273 Ry :2P 001: 2P -49.773551909 Ry :3S 001: 3S -5.704474833 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -511.962245973 Ry :2S 002: 2S -58.885970740 Ry :2PP002: 2P* -50.688783328 Ry :2P 002: 2P -49.773551964 Ry :3S 002: 3S -5.704474863 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 252.944 252.944 0.000 0.000 :1S 003: 1S -858.574212874 Ry :2S 003: 2S -108.053101130 Ry :2PP003: 2P* -96.533623740 Ry :2P 003: 2P -93.851865390 Ry :3S 003: 3S -12.936097100 Ry :3PP003: 3P* -9.066343865 Ry :3P 003: 3P -8.696710765 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.388226143 Ry :2S 004: 2S -430.903175366 Ry :2PP004: 2P* -406.020351218 Ry :2P 004: 2P -377.999479365 Ry :3S 004: 3S -90.089742995 Ry :3PP004: 3P* -79.627213282 Ry :3P 004: 3P -74.213832597 Ry :3DD004: 3D* -55.790871981 Ry :3D 004: 3D -54.635595146 Ry :4S 004: 4S -16.803824270 Ry :4PP004: 4P* -13.000512649 Ry :4P 004: 4P -11.863218297 Ry :4DD004: 4D* -5.642811033 Ry :4D 004: 4D -5.449812360 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849362 0.000000 14797.142414 14802.991775 :RTO002: 2 5.849362 0.000000 14797.142414 14802.991776 :RTO003: 3 40.721742 0.000000 34820.403730 34861.125472 :RTO004: 4 270.647096 0.000000 320141.136502 320411.783598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.6364133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9927640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 24.9927651 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8535196 :NTO004: TOTAL CHARGE IN SPHERE 4 = 52.9830078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98757 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.0529976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1585502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1585502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126125 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0311758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4260942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4260935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1517444 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0919626 :DIS : CHARGE DISTANCE ( 0.4260942 for atom 1 spin 1) 0.2495278 :BIG check (qbig,qrms,qtot) 0.142D+00 0.204D+00 0.250D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.51587 DISTAN 0.4904520 :CHARG: CLM CHARGE TOTAL 4.25568 DISTAN 0.1028074 :REDuction and DMIX in Broyd: 0.7071 0.1414 :INFO : Dynamic rescale 0.189D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9077 Expected 1.0000 Next 0.5383 All 0.8628 :INFO : Bounds 0.290D-01 0.200D+00 0.186D+00 0.290D-01 :DIRM : MEMORY 1/8 RESCALE 1.887 RED 0.908 PRED 1.000 NEXT 0.538 :INFO : DMIXM and Projections 0.290D-01 0.538D+00 :DIRP : |BROYD|= 0.492D+00 |PRATT|= 0.996D-01 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.975D+00 |PRATT|= 0.201D+00 ANGLE= 0.7 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1350030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1361368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1361371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8180294 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0241657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.260484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 135.714 -135.714 0.000 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -135.714 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -135.714000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE003: 3. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.49899E+00 :EFG001: EFG = -0.49568 *10**21 V / m**2 V20 TOT/SRF= -0.42927 -0.04237 V22 TOT/SRF= 0.01587 0.00006 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26371 0.00000 0.00000 0.26371 0.00000 0.00000 0.00000 0.23197 0.00000 0.00000 0.23197 0.00000 0.00000 0.00000 -0.49568 0.00000 0.00000 -0.49568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.06403 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.49899E+00 :EFG002: EFG = -0.49568 *10**21 V / m**2 V20 TOT/SRF= -0.42927 -0.04237 V22 TOT/SRF= 0.01587 0.00006 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26371 0.00000 0.00000 0.26371 0.00000 0.00000 0.00000 0.23197 0.00000 0.00000 0.23197 0.00000 0.00000 0.00000 -0.49568 0.00000 0.00000 -0.49568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.06403 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.26301E+00 :EFG003: EFG = -0.33478 *10**21 V / m**2 V20 TOT/SRF= 0.14585 0.00524 V22 TOT/SRF= -0.25057 -0.00893 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33478 0.00000 0.00000 -0.33478 0.00000 0.00000 0.00000 0.16636 0.00000 0.00000 0.16636 0.00000 0.00000 0.00000 0.16842 0.00000 0.00000 0.16842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00614 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.18768E+00 :EFG004: EFG = -1.61514 *10**21 V / m**2 V20 TOT/SRF= 0.70122 0.01961 V22 TOT/SRF= -1.21029 -0.03394 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.61514 0.00000 0.00000 -1.61514 0.00000 0.00000 0.00000 0.80544 0.00000 0.00000 0.80544 0.00000 0.00000 0.00000 0.80969 0.00000 0.00000 0.80969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 161.244 -161.244 0.001 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2388618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2388618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2388617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2388617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1752430E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1752430E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.5967498E-05 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.5967498E-05 :DEN : DENSITY INTEGRALS = -24464.773253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.38302 -0.38302 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60505 -0.60505 :VZERO:v0,v0c,v0x -1.22713 -0.38302 -0.84410 v5,v5c,v5x -1.22713 -0.38302 -0.84410 :VZERY:v0,v0c,v0x -1.42038 -0.60505 -0.81533 v5,v5c,v5x -1.42038 -0.60505 -0.81533 :VZERX:v0,v0c,v0x -0.50173 0.18857 -0.69031 v5,v5c,v5x -0.50173 0.18857 -0.69031 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)= -3.3000 E(BOTTOM)= -3.340 E(TOP)= -3.260 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.200 E(TOP)= 0.720 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3000 E(BOTTOM)= -3.340 E(TOP)= -3.260 LOCAL ORBITAL :E2_0002: E( 2)= 0.4600 E(BOTTOM)= 0.200 E(TOP)= 0.720 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0300 E(BOTTOM)= -2.090 E(TOP)= -1.970 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.4900 E(BOTTOM)= -2.060 E(TOP)= -0.920 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2550 E(BOTTOM)= -1.110 E(TOP)= 0.600 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2999932 -3.2999060 -3.2993075 -3.2992221 -3.2938173 :EIG00006: -3.2937318 -3.2932984 -3.2932112 -3.2919013 -3.2912717 :EIG00011: -3.2912683 -3.2906960 -2.0226777 -2.0226652 -2.0225954 :EIG00016: -2.0225878 -2.0223909 -2.0223785 -2.0223669 -2.0223635 :EIG00021: -2.0223614 -2.0223581 -2.0223494 -2.0223467 -2.0218055 :EIG00026: -2.0217545 -2.0216731 -2.0215456 -2.0211861 -2.0210897 :EIG00031: -2.0210503 -2.0210335 -1.4710591 -1.4613339 -0.4162131 :EIG00036: -0.4156172 -0.4145082 -0.3708444 -0.3644500 -0.3644459 :EIG00041: -0.3475082 -0.2486912 -0.2314460 -0.2071596 0.1616376 :EIG00046: 0.1769008 0.1905739 0.2948412 0.3029720 0.3033126 :EIG00051: 0.3183536 0.3183943 0.3525708 0.3656481 0.3656581 :EIG00056: 0.3822600 0.4115020 0.4225984 0.4252102 0.4386548 :EIG00061: 0.4445483 0.4764437 0.4912791 0.4962251 0.5197501 :EIG00066: 0.5217088 0.5217109 0.5421886 0.5440748 0.5441207 :EIG00071: 0.5898650 0.5962306 0.6015398 0.6105965 0.7027736 :EIG00076: 0.7269921 0.7270259 0.7561705 0.7913901 0.8369138 :EIG00081: 0.8448135 0.8736691 0.9064779 0.9424156 0.9432123 :EIG00086: 0.9432284 0.9513035 0.9621185 0.9808154 0.9999507 :EIG00091: 1.0367029 1.1123026 1.1161431 1.1161475 1.1179986 :EIG00096: 1.1422210 1.1495084 1.1726059 1.1736704 1.1756496 :EIG00101: 1.1768924 1.1785542 1.1785547 1.1855666 1.1980777 :EIG00106: 1.2021988 1.2078177 1.2126213 1.2126362 1.2522329 :EIG00111: 1.2644158 1.2770608 1.3178308 1.3877826 1.3877845 :EIG00116: 1.4490455 1.4519042 1.4828111 1.5053883 1.5099164 :EIG00121: 1.5147953 1.5382946 1.5424732 1.5739690 1.5748887 :EIG00126: 1.5748992 1.6023191 1.6282005 1.6371853 1.6409795 :EIG00131: 1.7263792 1.7418653 1.7680473 1.7989201 1.8728525 :EIG00136: 1.8857406 1.9305283 1.9352462 1.9443429 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3708634 -3.3708634 -3.3693712 -3.3693712 -3.3693597 -3.3693597 -3.3676545 -3.3676545 -3.2622491 -3.2622491 -3.2602982 -3.2602982 -3.2602662 -3.2602662 -3.2565571 -3.2565571 -3.2563027 -3.2563027 -3.2553737 -3.2553737 -3.2550347 -3.2550347 -3.2549938 -3.2549938 -2.0541816 -2.0541816 -2.0541722 -2.0541722 -2.0541670 -2.0541670 -2.0541620 -2.0541620 -2.0539590 -2.0539590 -2.0539392 -2.0539392 -2.0539010 -2.0539010 -2.0538461 -2.0538461 -2.0011648 -2.0011648 -2.0011549 -2.0011549 -2.0011419 -2.0011419 -2.0011276 -2.0011276 -2.0007114 -2.0007114 -2.0006824 -2.0006824 -2.0006676 -2.0006676 -2.0006041 -2.0006041 -2.0003197 -2.0003197 -2.0003067 -2.0003067 -2.0003014 -2.0003014 -2.0002287 -2.0002287 -1.4710591 -1.4710591 -1.4613338 -1.4613338 -0.4942206 -0.4942206 -0.4752808 -0.4752808 -0.3738668 -0.3738668 -0.3589779 -0.3589779 -0.3475097 -0.3475097 -0.3385313 -0.3385313 -0.3167178 -0.3167178 -0.2486837 -0.2486837 -0.2314216 -0.2314216 -0.2020985 -0.2020985 0.1614018 0.1614018 0.1767136 0.1767136 0.1907108 0.1907108 0.2934758 0.2934758 0.3018275 0.3018275 0.3043054 0.3043054 0.3167524 0.3167524 0.3213531 0.3213531 0.3523391 0.3523391 0.3612485 0.3612485 0.3698363 0.3698363 0.3822213 0.3822213 0.4113363 0.4113363 0.4228489 0.4228489 0.4250855 0.4250855 0.4384498 0.4384498 0.4444412 0.4444412 0.4763040 0.4763040 0.4912895 0.4912895 0.4960853 0.4960853 0.5188318 0.5188318 0.5219946 0.5219946 0.5229981 0.5229981 0.5407543 0.5407543 0.5422662 0.5422662 0.5477075 0.5477075 0.5898093 0.5898093 0.5961720 0.5961720 0.6016770 0.6016770 0.6109035 0.6109035 0.7007608 0.7007608 0.7243326 0.7243326 0.7323956 0.7323956 0.7561741 0.7561741 0.7913454 0.7913454 0.8368138 0.8368138 0.8447182 0.8447182 0.8736977 0.8736977 0.9067875 0.9067875 0.9422160 0.9422160 0.9422326 0.9422326 0.9436769 0.9436769 0.9488644 0.9488644 0.9627468 0.9627468 0.9808974 0.9808974 1.0006866 1.0006866 1.0391805 1.0391805 1.1123152 1.1123152 1.1149144 1.1149144 1.1168954 1.1168954 1.1180008 1.1180008 1.1417594 1.1417594 1.1494011 1.1494011 1.1713791 1.1713791 1.1728895 1.1728895 1.1755107 1.1755107 1.1764245 1.1764245 1.1776850 1.1776850 1.1819305 1.1819305 1.1854399 1.1854399 1.1979234 1.1979234 1.2022308 1.2022308 1.2083215 1.2083215 1.2089137 1.2089137 1.2167298 1.2167298 1.2529980 1.2529980 1.2647503 1.2647503 1.2770421 1.2770421 1.3180251 1.3180251 1.3829331 1.3829331 1.3931914 1.3931914 1.4470021 1.4470021 1.4522087 1.4522087 1.4857290 1.4857290 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.485409 0.520935 1.00000000 :BAN00131: 131 0.485528 0.533689 1.00000000 :BAN00132: 132 0.485528 0.533689 1.00000000 :BAN00133: 133 0.493712 0.537378 1.00000000 :BAN00134: 134 0.493712 0.537378 1.00000000 :BAN00135: 135 0.493712 0.542247 0.95239619 :BAN00136: 136 0.493712 0.542247 0.95239616 :BAN00137: 137 0.531707 0.598061 0.04619007 :BAN00138: 138 0.531707 0.598061 0.04619002 :BAN00139: 139 0.536835 0.604035 0.00141378 :BAN00140: 140 0.536835 0.604035 0.00141378 :BAN00141: 141 0.557710 0.632068 0.00000000 :BAN00142: 142 0.557710 0.632068 0.00000000 :BAN00143: 143 0.589803 0.636756 0.00000000 :BAN00144: 144 0.589803 0.636756 0.00000000 :BAN00145: 145 0.601677 0.657646 0.00000000 Energy to separate low and high energystates: 0.11139 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.53814 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.283435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3768 6.3985 6.4748 0.0263 2.1457 2.1457 2.1070 1.3778 1.1343 1.3540 1.3046 1.3042 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0855 -0.3058 6.0605 -3.2579 0.0689 -0.2936 0.0064 -0.5038 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2912 0.2373 0.3379 0.3421 6.4059 0.4386 0.0199 0.3507 VXX VYY VZZ UP TO R :VZZ001: 0.96434 0.98341 -1.94774 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.283423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3768 6.3985 6.4748 0.0263 2.1457 2.1457 2.1070 1.3778 1.1343 1.3540 1.3046 1.3042 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0855 -0.3058 6.0605 -3.2579 0.0689 -0.2936 0.0064 -0.5038 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2912 0.2373 0.3379 0.3421 6.4059 0.4386 0.0199 0.3507 VXX VYY VZZ UP TO R :VZZ002: 0.96434 0.98343 -1.94776 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.750477 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1976 1.517210.0208 0.0122 0.5092 0.5039 0.5039 2.0055 2.0050 2.0026 2.0027 2.0052 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1301 -0.2668 0.0186 -0.3808 9.9587 -2.0219 0.0004 -1.5109 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0676 0.3057 1.4983 0.3100 0.0622 0.4209 0.0118 0.4617 QXX QXY QYY QZZ UP TO R :VZZ003: -1.12015 -0.00001 0.55529 0.56486 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 6.972262 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8822 4.9142 0.1572 0.0180 1.6480 1.6330 1.6330 0.0354 0.0319 0.0377 0.0377 0.0145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8517 -1.4630 4.7269 -0.3857 0.0051 -0.2826 0.0008 -0.2843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0305 0.2701 0.1873 0.3106 0.1519 0.3674 0.0170 0.3861 QXX QXY QYY QZZ UP TO R :VZZ004: -10.32964 0.00000 5.15974 5.16990 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -154.127988194 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.059453006 Ry :2S 001: 2S -58.977984938 Ry :2PP001: 2P* -50.782062758 Ry :2P 001: 2P -49.866706391 Ry :3S 001: 3S -5.755883306 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.059452579 Ry :2S 002: 2S -58.977984527 Ry :2PP002: 2P* -50.782062343 Ry :2P 002: 2P -49.866705976 Ry :3S 002: 3S -5.755882999 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 140.599 140.599 0.000 0.000 :1S 003: 1S -858.579024005 Ry :2S 003: 2S -108.057170483 Ry :2PP003: 2P* -96.537885665 Ry :2P 003: 2P -93.856100301 Ry :3S 003: 3S -12.935222425 Ry :3PP003: 3P* -9.065338744 Ry :3P 003: 3P -8.695576781 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.415667227 Ry :2S 004: 2S -430.928687157 Ry :2PP004: 2P* -406.046107390 Ry :2P 004: 2P -378.025138013 Ry :3S 004: 3S -90.113843906 Ry :3PP004: 3P* -79.651388463 Ry :3P 004: 3P -74.237929649 Ry :3DD004: 3D* -55.815108704 Ry :3D 004: 3D -54.659807280 Ry :4S 004: 4S -16.825827037 Ry :4PP004: 4P* -13.022388688 Ry :4P 004: 4P -11.884942938 Ry :4DD004: 4D* -5.664102115 Ry :4D 004: 4D -5.471044332 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777074 0.000000 14798.042354 14803.819427 :RTO002: 2 5.777073 0.000000 14798.042351 14803.819424 :RTO003: 3 40.476763 0.000000 34820.572076 34861.048839 :RTO004: 4 270.941008 0.000000 320141.559419 320412.500427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 17.9197622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2824540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.2824431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7496345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 52.9698339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98776 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1350030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1361368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1361371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8180294 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0241657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1646598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1646582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0955193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0753113 :DIS : CHARGE DISTANCE ( 0.1646598 for atom 1 spin 1) 0.1191336 :BIG check (qbig,qrms,qtot) 0.549D-01 0.884D-01 0.119D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.11709 DISTAN 0.4246224 :CHARG: CLM CHARGE TOTAL 4.25514 DISTAN 0.0330536 :REDuction and DMIX in Broyd: 0.8846 0.1769 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6530 Expected 0.5383 Next 0.9593 All 0.4649 :INFO : Bounds 0.580D-01 0.200D+00 0.104D+00 0.580D-01 :DIRM : MEMORY 2/8 RESCALE 1.517 RED 0.653 PRED 0.538 NEXT 0.959 :INFO : DMIXM and Projections 0.580D-01 0.959D+00 :DIRP : |BROYD|= 0.212D+00 |PRATT|= 0.139D+00 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.276D+00 |PRATT|= 0.178D+00 ANGLE= 10.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1250478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1459055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1459044 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129785 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0197091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.199200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 20.645 -20.645 0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.001 0.000 -20.645 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.001000000 0.000000000 -20.645000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE004: 4. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51248E+00 :EFG001: EFG = -0.59951 *10**21 V / m**2 V20 TOT/SRF= -0.51919 -0.03136 V22 TOT/SRF= 0.01318 0.00005 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.31294 0.00000 0.00000 0.31294 0.00000 0.00000 0.00000 0.28657 0.00000 0.00000 0.28657 0.00000 0.00000 0.00000 -0.59951 0.00000 0.00000 -0.59951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.04398 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51248E+00 :EFG002: EFG = -0.59951 *10**21 V / m**2 V20 TOT/SRF= -0.51919 -0.03136 V22 TOT/SRF= 0.01318 0.00005 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.31294 0.00000 0.00000 0.31294 0.00000 0.00000 0.00000 0.28657 0.00000 0.00000 0.28657 0.00000 0.00000 0.00000 -0.59951 0.00000 0.00000 -0.59951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.04398 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.26698E+00 :EFG003: EFG = -0.41005 *10**21 V / m**2 V20 TOT/SRF= 0.17856 0.00428 V22 TOT/SRF= -0.30695 -0.00728 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41005 0.00000 0.00000 -0.41005 0.00000 0.00000 0.00000 0.20386 0.00000 0.00000 0.20386 0.00000 0.00000 0.00000 0.20619 0.00000 0.00000 0.20619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00568 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17578E+00 :EFG004: EFG = -2.39673 *10**21 V / m**2 V20 TOT/SRF= 1.03985 0.02343 V22 TOT/SRF= -1.79637 -0.04057 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.39673 0.00000 0.00000 -2.39673 0.00000 0.00000 0.00000 1.19602 0.00000 0.00000 1.19602 0.00000 0.00000 0.00000 1.20071 0.00000 0.00000 1.20071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.032 57.032 -0.003 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2416887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2416887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2416887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2416887E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1937657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1937657E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.6912276E-05 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.6912276E-05 :DEN : DENSITY INTEGRALS = -24463.423487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.36307 -0.36307 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60616 -0.60616 :VZERO:v0,v0c,v0x -1.20373 -0.36307 -0.84066 v5,v5c,v5x -1.20373 -0.36307 -0.84066 :VZERY:v0,v0c,v0x -1.42093 -0.60616 -0.81478 v5,v5c,v5x -1.42093 -0.60616 -0.81478 :VZERX:v0,v0c,v0x -0.49747 0.19040 -0.68786 v5,v5c,v5x -0.49747 0.19040 -0.68786 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)= -3.2900 E(BOTTOM)= -3.330 E(TOP)= -3.250 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.210 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2900 E(BOTTOM)= -3.330 E(TOP)= -3.250 LOCAL ORBITAL :E2_0002: E( 2)= 0.4700 E(BOTTOM)= 0.210 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5000 E(BOTTOM)= -2.070 E(TOP)= -0.930 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2889702 -3.2888962 -3.2882866 -3.2882143 -3.2828092 :EIG00006: -3.2827368 -3.2822915 -3.2822175 -3.2801995 -3.2795697 :EIG00011: -3.2795663 -3.2789940 -2.0266522 -2.0265938 -2.0265697 :EIG00016: -2.0265164 -2.0263695 -2.0263559 -2.0263442 -2.0263412 :EIG00021: -2.0263388 -2.0263359 -2.0262796 -2.0262767 -2.0257569 :EIG00026: -2.0257063 -2.0256260 -2.0254976 -2.0252082 -2.0251113 :EIG00031: -2.0250718 -2.0250538 -1.4849566 -1.4752771 -0.4295805 :EIG00036: -0.4290367 -0.4237529 -0.3822184 -0.3781787 -0.3781753 :EIG00041: -0.3431013 -0.2461822 -0.2278199 -0.2060377 0.1674207 :EIG00046: 0.1776238 0.1975115 0.2938728 0.3046863 0.3103791 :EIG00051: 0.3261318 0.3261659 0.3566267 0.3713150 0.3713243 :EIG00056: 0.3939650 0.4206257 0.4275011 0.4350048 0.4486910 :EIG00061: 0.4519140 0.4828981 0.5009184 0.5058432 0.5284628 :EIG00066: 0.5330746 0.5330850 0.5533984 0.5535716 0.5536117 :EIG00071: 0.5868053 0.6010521 0.6114770 0.6209095 0.7044645 :EIG00076: 0.7299963 0.7300253 0.7560622 0.7915814 0.8322695 :EIG00081: 0.8431792 0.8769923 0.9127974 0.9368285 0.9394683 :EIG00086: 0.9394816 0.9466691 0.9502834 0.9763458 1.0033132 :EIG00091: 1.0258775 1.1034847 1.1034885 1.1049600 1.1137175 :EIG00096: 1.1307397 1.1360272 1.1573511 1.1607536 1.1637528 :EIG00101: 1.1654084 1.1678117 1.1678122 1.1767905 1.1829666 :EIG00106: 1.1861462 1.1935298 1.2134457 1.2134586 1.2417132 :EIG00111: 1.2607901 1.2768404 1.3129991 1.3840650 1.3840665 :EIG00116: 1.4459470 1.4530684 1.4837017 1.5069803 1.5120849 :EIG00121: 1.5121016 1.5385326 1.5416282 1.5695182 1.5695268 :EIG00126: 1.5782993 1.6040563 1.6222832 1.6419015 1.6482512 :EIG00131: 1.7243400 1.7377733 1.7669796 1.8023188 1.8742394 :EIG00136: 1.8879540 1.9265377 1.9349964 1.9437748 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3596581 -3.3596581 -3.3581617 -3.3581617 -3.3581496 -3.3581496 -3.3564401 -3.3564401 -3.2512244 -3.2512244 -3.2491958 -3.2491958 -3.2491712 -3.2491712 -3.2455452 -3.2455452 -3.2448007 -3.2448007 -3.2438933 -3.2438933 -3.2436186 -3.2436186 -3.2435855 -3.2435855 -2.0581501 -2.0581501 -2.0581416 -2.0581416 -2.0581350 -2.0581350 -2.0581315 -2.0581315 -2.0579721 -2.0579721 -2.0579517 -2.0579517 -2.0579161 -2.0579161 -2.0578604 -2.0578604 -2.0051156 -2.0051156 -2.0050978 -2.0050978 -2.0050856 -2.0050856 -2.0050776 -2.0050776 -2.0046437 -2.0046437 -2.0046147 -2.0046147 -2.0046075 -2.0046075 -2.0045445 -2.0045445 -2.0043110 -2.0043110 -2.0042969 -2.0042969 -2.0042920 -2.0042920 -2.0042190 -2.0042190 -1.4849566 -1.4849566 -1.4752770 -1.4752770 -0.5074328 -0.5074328 -0.4875307 -0.4875307 -0.3871239 -0.3871239 -0.3690750 -0.3690750 -0.3501935 -0.3501935 -0.3431026 -0.3431026 -0.3303642 -0.3303642 -0.2461748 -0.2461748 -0.2277999 -0.2277999 -0.2016637 -0.2016637 0.1671744 0.1671744 0.1774360 0.1774360 0.1976370 0.1976370 0.2928061 0.2928061 0.3057366 0.3057366 0.3088391 0.3088391 0.3244275 0.3244275 0.3292603 0.3292603 0.3563813 0.3563813 0.3668509 0.3668509 0.3756152 0.3756152 0.3938890 0.3938890 0.4204715 0.4204715 0.4278296 0.4278296 0.4348641 0.4348641 0.4484682 0.4484682 0.4517633 0.4517633 0.4827434 0.4827434 0.5009247 0.5009247 0.5057149 0.5057149 0.5279748 0.5279748 0.5333427 0.5333427 0.5339316 0.5339316 0.5515312 0.5515312 0.5517552 0.5517552 0.5576247 0.5576247 0.5867608 0.5867608 0.6009884 0.6009884 0.6116095 0.6116095 0.6212156 0.6212156 0.7027302 0.7027302 0.7272244 0.7272244 0.7352339 0.7352339 0.7560646 0.7560646 0.7915348 0.7915348 0.8321767 0.8321767 0.8430843 0.8430843 0.8770196 0.8770196 0.9131092 0.9131092 0.9366171 0.9366171 0.9383613 0.9383613 0.9395385 0.9395385 0.9443934 0.9443934 0.9514264 0.9514264 0.9764318 0.9764318 1.0033592 1.0033592 1.0288169 1.0288169 1.1021624 1.1021624 1.1043001 1.1043001 1.1049861 1.1049861 1.1137234 1.1137234 1.1302335 1.1302335 1.1359792 1.1359792 1.1563298 1.1563298 1.1613229 1.1613229 1.1632704 1.1632704 1.1640927 1.1640927 1.1663251 1.1663251 1.1714198 1.1714198 1.1766896 1.1766896 1.1826614 1.1826614 1.1865481 1.1865481 1.1945074 1.1945074 1.2093332 1.2093332 1.2173680 1.2173680 1.2425164 1.2425164 1.2611281 1.2611281 1.2767913 1.2767913 1.3131949 1.3131949 1.3787537 1.3787537 1.3899165 1.3899165 1.4441547 1.4441547 1.4533758 1.4533758 1.4863733 1.4863733 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.495596 0.531726 1.00000000 :BAN00131: 131 0.495806 0.544552 1.00000000 :BAN00132: 132 0.495806 0.544552 1.00000000 :BAN00133: 133 0.502250 0.546432 1.00000000 :BAN00134: 134 0.502250 0.546432 1.00000000 :BAN00135: 135 0.502250 0.553694 0.94852448 :BAN00136: 136 0.502250 0.553694 0.94852441 :BAN00137: 137 0.542672 0.597911 0.04980051 :BAN00138: 138 0.542672 0.597911 0.04980043 :BAN00139: 139 0.546670 0.608063 0.00167509 :BAN00140: 140 0.546670 0.608063 0.00167507 :BAN00141: 141 0.567024 0.633997 0.00000000 :BAN00142: 142 0.567024 0.633997 0.00000000 :BAN00143: 143 0.595635 0.639418 0.00000000 :BAN00144: 144 0.595635 0.639418 0.00000000 :BAN00145: 145 0.611610 0.661657 0.00000000 Energy to separate low and high energystates: 0.11716 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54810 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.191589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3725 6.3962 6.3896 0.0261 2.1444 2.1443 2.1076 1.3578 1.1295 1.3322 1.2852 1.2849 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0830 -0.3019 6.0585 -3.2478 0.0664 -0.2919 0.0063 -0.5022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2894 0.2421 0.3377 0.3482 6.3231 0.4489 0.0199 0.3571 VXX VYY VZZ UP TO R :VZZ001: 0.80125 0.80011 -1.60137 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.191666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3725 6.3962 6.3896 0.0261 2.1444 2.1443 2.1076 1.3578 1.1295 1.3322 1.2852 1.2849 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0830 -0.3019 6.0585 -3.2478 0.0664 -0.2919 0.0063 -0.5022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2894 0.2421 0.3377 0.3482 6.3233 0.4489 0.0199 0.3571 VXX VYY VZZ UP TO R :VZZ002: 0.80141 0.79978 -1.60120 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.773046 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1973 1.539710.0213 0.0122 0.5174 0.5112 0.5112 2.0058 2.0053 2.0023 2.0024 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1355 -0.2633 0.0165 -0.3991 9.9590 -2.0259 0.0004 -1.5267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0618 0.3095 1.5233 0.3146 0.0623 0.4347 0.0117 0.4719 QXX QXY QYY QZZ UP TO R :VZZ003: -1.25466 0.00009 0.62297 0.63170 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.000985 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8841 4.9231 0.1732 0.0196 1.6512 1.6360 1.6360 0.0384 0.0352 0.0407 0.0406 0.0182 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8523 -1.4768 4.7370 -0.3983 0.0054 -0.2807 0.0009 -0.2843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0317 0.2744 0.1862 0.3157 0.1678 0.3753 0.0187 0.3931 QXX QXY QYY QZZ UP TO R :VZZ004: -10.68712 -0.00004 5.33950 5.34760 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -153.840701294 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.050342718 Ry :2S 001: 2S -58.969426274 Ry :2PP001: 2P* -50.773457901 Ry :2P 001: 2P -49.858102927 Ry :3S 001: 3S -5.744811327 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.050345092 Ry :2S 002: 2S -58.969428563 Ry :2PP002: 2P* -50.773460210 Ry :2P 002: 2P -49.858105234 Ry :3S 002: 3S -5.744812990 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 28.056 28.056 0.002 0.000 :1S 003: 1S -858.587120558 Ry :2S 003: 2S -108.064550670 Ry :2PP003: 2P* -96.545411338 Ry :2P 003: 2P -93.863606024 Ry :3S 003: 3S -12.939732801 Ry :3PP003: 3P* -9.069764408 Ry :3P 003: 3P -8.699924486 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.434926141 Ry :2S 004: 2S -430.947025028 Ry :2PP004: 2P* -406.064554680 Ry :2P 004: 2P -378.043540534 Ry :3S 004: 3S -90.131599098 Ry :3PP004: 3P* -79.669174414 Ry :3P 004: 3P -74.255682948 Ry :3DD004: 3D* -55.832913699 Ry :3D 004: 3D -54.677602208 Ry :4S 004: 4S -16.842678609 Ry :4PP004: 4P* -13.039181528 Ry :4P 004: 4P -11.901666834 Ry :4DD004: 4D* -5.680619902 Ry :4D 004: 4D -5.487534426 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.702442 0.000000 14798.088600 14803.791042 :RTO002: 2 5.702444 0.000000 14798.088615 14803.791059 :RTO003: 3 40.479372 0.000000 34820.676765 34861.156138 :RTO004: 4 271.513095 0.000000 320141.751491 320413.264586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1392533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1906098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1906874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7722041 :NTO004: TOTAL CHARGE IN SPHERE 4 = 52.9985635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98779 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1250478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1459055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1459044 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129785 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0197091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1423756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1423597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0871118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0645912 :DIS : CHARGE DISTANCE ( 0.1423756 for atom 1 spin 1) 0.1047100 :BIG check (qbig,qrms,qtot) 0.475D-01 0.774D-01 0.105D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.02471 DISTAN 0.3869968 :CHARG: CLM CHARGE TOTAL 4.25525 DISTAN 0.0307178 :REDuction and DMIX in Broyd: 0.9016 0.1803 :INFO : Dynamic rescale 0.139D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9204 Expected 0.9593 Next 0.6256 All 0.9193 :INFO : Bounds 0.630D-01 0.200D+00 0.160D+00 0.630D-01 :DIRM : MEMORY 3/8 RESCALE 1.391 RED 0.920 PRED 0.959 NEXT 0.626 :INFO : DMIXM and Projections 0.630D-01 0.626D+00 :DIRP : |BROYD|= 0.885D+00 |PRATT|= 0.126D+00 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.131D+01 |PRATT|= 0.169D+00 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1602280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1570024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1570191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7996002 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0066639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.180909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 85.088 85.088 -0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.001 0.000 85.088 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.001000000 0.000000000 85.088000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE005: 5. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55695E+00 :EFG001: EFG = -1.09639 *10**21 V / m**2 V20 TOT/SRF= -0.94950 0.00360 V22 TOT/SRF= 0.01058 0.00006 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55877 0.00000 0.00000 0.55877 0.00000 0.00000 0.00000 0.53761 0.00000 0.00000 0.53761 0.00000 0.00000 0.00000 -1.09639 0.00000 0.00000 -1.09639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01930 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.55695E+00 :EFG002: EFG = -1.09635 *10**21 V / m**2 V20 TOT/SRF= -0.94947 0.00360 V22 TOT/SRF= 0.01064 0.00007 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55882 0.00000 0.00000 0.55882 0.00000 0.00000 0.00000 0.53753 0.00000 0.00000 0.53753 0.00000 0.00000 0.00000 -1.09635 0.00000 0.00000 -1.09635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01942 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28561E+00 :EFG003: EFG = -0.82662 *10**21 V / m**2 V20 TOT/SRF= 0.35982 0.00121 V22 TOT/SRF= -0.61888 -0.00197 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82662 0.00001 0.00000 -0.82662 0.00000 0.00000 0.00001 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 0.41549 0.00000 0.00000 0.41549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00527 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.13658E+00 :EFG004: EFG = -6.00489 *10**21 V / m**2 V20 TOT/SRF= 2.60334 0.03579 V22 TOT/SRF= -4.50185 -0.06196 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.00489 -0.00001 0.00000 -6.00489 0.00000 0.00000 -0.00001 2.99881 0.00000 0.00000 2.99881 0.00000 0.00000 0.00000 3.00608 0.00000 0.00000 3.00608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 684.108 684.108 0.044 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2540343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2540343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2540341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2540341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2857131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2857131E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1260213E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1260213E-04 :DEN : DENSITY INTEGRALS = -24454.036151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.30316 -0.30316 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60827 -0.60827 :VZERO:v0,v0c,v0x -1.12514 -0.30316 -0.82198 v5,v5c,v5x -1.12514 -0.30316 -0.82198 :VZERY:v0,v0c,v0x -1.42075 -0.60827 -0.81248 v5,v5c,v5x -1.42075 -0.60827 -0.81248 :VZERX:v0,v0c,v0x -0.48102 0.19507 -0.67610 v5,v5c,v5x -0.48102 0.19507 -0.67610 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4800 E(BOTTOM)= 0.230 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4800 E(BOTTOM)= 0.230 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5500 E(BOTTOM)= -2.120 E(TOP)= -0.980 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3200 E(BOTTOM)= -1.170 E(TOP)= 0.530 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2929720 -3.2929133 -3.2923204 -3.2922630 -3.2870467 :EIG00006: -3.2869899 -3.2865504 -3.2864915 -3.2801564 -3.2795482 :EIG00011: -3.2795454 -3.2789922 -2.0391929 -2.0391092 -2.0390002 :EIG00016: -2.0389276 -2.0389242 -2.0389079 -2.0388985 -2.0388958 :EIG00021: -2.0388913 -2.0388886 -2.0386939 -2.0386908 -2.0382376 :EIG00026: -2.0381886 -2.0381113 -2.0379800 -2.0378888 -2.0377905 :EIG00031: -2.0377510 -2.0377300 -1.5316824 -1.5221897 -0.4740493 :EIG00036: -0.4736392 -0.4559910 -0.4239661 -0.4239625 -0.4205577 :EIG00041: -0.3291302 -0.2377060 -0.2155356 -0.2011404 0.1778058 :EIG00046: 0.1815476 0.2145136 0.2909804 0.3076977 0.3205414 :EIG00051: 0.3373242 0.3373536 0.3641628 0.3843766 0.3843854 :EIG00056: 0.4046960 0.4320461 0.4385330 0.4422143 0.4557176 :EIG00061: 0.4588624 0.4828717 0.5066665 0.5098187 0.5319402 :EIG00066: 0.5384243 0.5384488 0.5502916 0.5579598 0.5579914 :EIG00071: 0.5616466 0.6014603 0.6121818 0.6229329 0.7053038 :EIG00076: 0.7250006 0.7250243 0.7540510 0.7805764 0.8138968 :EIG00081: 0.8316496 0.8749409 0.9114654 0.9184978 0.9186719 :EIG00086: 0.9247720 0.9247838 0.9264121 0.9601889 0.9895047 :EIG00091: 1.0030460 1.0595742 1.0595781 1.0617081 1.0896151 :EIG00096: 1.0900569 1.1054437 1.1110268 1.1161061 1.1187368 :EIG00101: 1.1266833 1.1266843 1.1315785 1.1318037 1.1357244 :EIG00106: 1.1461194 1.1465435 1.2062988 1.2151696 1.2151834 :EIG00111: 1.2478463 1.2745343 1.2968840 1.3714888 1.3714899 :EIG00116: 1.4360907 1.4546863 1.4863246 1.5013823 1.5094367 :EIG00121: 1.5180383 1.5364823 1.5396612 1.5512588 1.5512663 :EIG00126: 1.5851750 1.6017276 1.6061221 1.6536919 1.6692536 :EIG00131: 1.7172794 1.7216814 1.7603259 1.8126315 1.8779060 :EIG00136: 1.8936081 1.9117228 1.9345535 1.9402336 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3628727 -3.3628727 -3.3613848 -3.3613848 -3.3613718 -3.3613718 -3.3596769 -3.3596769 -3.2550791 -3.2550791 -3.2528164 -3.2528164 -3.2528063 -3.2528063 -3.2496101 -3.2496101 -3.2458083 -3.2458083 -3.2450360 -3.2450360 -3.2450089 -3.2450089 -3.2449879 -3.2449879 -2.0706978 -2.0706978 -2.0706968 -2.0706968 -2.0706917 -2.0706917 -2.0706787 -2.0706787 -2.0706339 -2.0706339 -2.0706163 -2.0706163 -2.0705972 -2.0705972 -2.0705378 -2.0705378 -2.0175795 -2.0175795 -2.0175405 -2.0175405 -2.0175395 -2.0175395 -2.0175339 -2.0175339 -2.0170512 -2.0170512 -2.0170359 -2.0170359 -2.0170227 -2.0170227 -2.0169730 -2.0169730 -2.0168913 -2.0168913 -2.0168725 -2.0168725 -2.0168682 -2.0168682 -2.0167955 -2.0167955 -1.5316824 -1.5316824 -1.5221896 -1.5221896 -0.5515743 -0.5515743 -0.5292369 -0.5292369 -0.4311758 -0.4311758 -0.4040540 -0.4040540 -0.3893256 -0.3893256 -0.3758497 -0.3758497 -0.3291308 -0.3291308 -0.2376996 -0.2376996 -0.2155230 -0.2155230 -0.1983540 -0.1983540 0.1776252 0.1776252 0.1812823 0.1812823 0.2146071 0.2146071 0.2903137 0.2903137 0.3083655 0.3083655 0.3191108 0.3191108 0.3354824 0.3354824 0.3403891 0.3403891 0.3639038 0.3639038 0.3797648 0.3797648 0.3887956 0.3887956 0.4046247 0.4046247 0.4318659 0.4318659 0.4388817 0.4388817 0.4420587 0.4420587 0.4554361 0.4554361 0.4586830 0.4586830 0.4827015 0.4827015 0.5066742 0.5066742 0.5097104 0.5097104 0.5316094 0.5316094 0.5386933 0.5386933 0.5391676 0.5391676 0.5500921 0.5500921 0.5560580 0.5560580 0.5582860 0.5582860 0.5637538 0.5637538 0.6013979 0.6013979 0.6123191 0.6123191 0.6232562 0.6232562 0.7032467 0.7032467 0.7227018 0.7227018 0.7300920 0.7300920 0.7540511 0.7540511 0.7805192 0.7805192 0.8138267 0.8138267 0.8315545 0.8315545 0.8749565 0.8749565 0.9105993 0.9105993 0.9182411 0.9182411 0.9189860 0.9189860 0.9232245 0.9232245 0.9243804 0.9243804 0.9272742 0.9272742 0.9602803 0.9602803 0.9893347 0.9893347 1.0056332 1.0056332 1.0579606 1.0579606 1.0605628 1.0605628 1.0618149 1.0618149 1.0893346 1.0893346 1.0897087 1.0897087 1.1054478 1.1054478 1.1106138 1.1106138 1.1160977 1.1160977 1.1184065 1.1184065 1.1258459 1.1258459 1.1268826 1.1268826 1.1302972 1.1302972 1.1337683 1.1337683 1.1370460 1.1370460 1.1464989 1.1464989 1.1469255 1.1469255 1.2072675 1.2072675 1.2116164 1.2116164 1.2185214 1.2185214 1.2482126 1.2482126 1.2744174 1.2744174 1.2970871 1.2970871 1.3648838 1.3648838 1.3785385 1.3785385 1.4348488 1.4348488 1.4550017 1.4550017 1.4884566 1.4884566 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.502173 0.537120 1.00000000 :BAN00131: 131 0.502590 0.547428 1.00000000 :BAN00132: 132 0.502590 0.547428 1.00000000 :BAN00133: 133 0.505758 0.550170 1.00000000 :BAN00134: 134 0.505758 0.550170 1.00000000 :BAN00135: 135 0.505764 0.557651 0.94662892 :BAN00136: 136 0.505764 0.557651 0.94662883 :BAN00137: 137 0.546811 0.585794 0.05041862 :BAN00138: 138 0.546811 0.585795 0.05041847 :BAN00139: 139 0.549263 0.604343 0.00295260 :BAN00140: 140 0.549263 0.604343 0.00295257 :BAN00141: 141 0.563408 0.622267 0.00000000 :BAN00142: 142 0.563408 0.622267 0.00000000 :BAN00143: 143 0.592051 0.631790 0.00000000 :BAN00144: 144 0.592051 0.631790 0.00000000 :BAN00145: 145 0.601511 0.657439 0.00000000 Energy to separate low and high energystates: 0.12763 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.55161 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3585 6.3766 6.3666 0.0246 2.1361 2.1362 2.1045 1.3262 1.1609 1.3381 1.2714 1.2700 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0766 -0.2891 6.0534 -3.2532 0.0615 -0.2840 0.0059 -0.4975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.2527 0.3234 0.3579 6.3051 0.4562 0.0188 0.3640 VXX VYY VZZ UP TO R :VZZ001: -0.40830 -0.38892 0.79720 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.132192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3585 6.3766 6.3655 0.0246 2.1361 2.1362 2.1045 1.3261 1.1607 1.3379 1.2712 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0766 -0.2891 6.0534 -3.2531 0.0615 -0.2840 0.0059 -0.4975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2819 0.2527 0.3234 0.3579 6.3039 0.4562 0.0188 0.3640 VXX VYY VZZ UP TO R :VZZ002: -0.40952 -0.38632 0.79583 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.759959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1938 1.534110.0183 0.0113 0.5144 0.5097 0.5100 2.0055 2.0052 2.0012 2.0011 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1458 -0.2516 0.0112 -0.4755 9.9599 -2.0384 0.0004 -1.5771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0478 0.3202 1.5230 0.3218 0.0584 0.4518 0.0109 0.4784 QXX QXY QYY QZZ UP TO R :VZZ003: -0.91196 -0.00145 0.45182 0.46015 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.078249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8895 4.9477 0.2169 0.0234 1.6599 1.6439 1.6439 0.0466 0.0428 0.0482 0.0479 0.0311 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8548 -1.5233 4.7705 -0.4405 0.0065 -0.2732 0.0012 -0.2876 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0348 0.2815 0.1771 0.3242 0.2104 0.3841 0.0222 0.3978 QXX QXY QYY QZZ UP TO R :VZZ004: -11.74887 0.00060 5.88111 5.86777 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -154.656159785 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.087250882 Ry :2S 001: 2S -59.006036629 Ry :2PP001: 2P* -50.810521300 Ry :2P 001: 2P -49.895109193 Ry :3S 001: 3S -5.750014888 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.087215184 Ry :2S 002: 2S -59.006002159 Ry :2PP002: 2P* -50.810486532 Ry :2P 002: 2P -49.895074454 Ry :3S 002: 3S -5.749989654 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 282.908 -282.908 -0.024 0.000 :1S 003: 1S -858.614804400 Ry :2S 003: 2S -108.089976704 Ry :2PP003: 2P* -96.571320758 Ry :2P 003: 2P -93.889447970 Ry :3S 003: 3S -12.954364764 Ry :3PP003: 3P* -9.084050413 Ry :3P 003: 3P -8.713908175 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.502028001 Ry :2S 004: 2S -431.010227584 Ry :2PP004: 2P* -406.128192722 Ry :2P 004: 2P -378.106996054 Ry :3S 004: 3S -90.192731443 Ry :3PP004: 3P* -79.730416011 Ry :3P 004: 3P -74.316808992 Ry :3DD004: 3D* -55.894190013 Ry :3D 004: 3D -54.738843687 Ry :4S 004: 4S -16.900625777 Ry :4PP004: 4P* -13.096910938 Ry :4P 004: 4P -11.959143526 Ry :4DD004: 4D* -5.737313983 Ry :4D 004: 4D -5.544125019 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.451764 0.000000 14798.756922 14804.208686 :RTO002: 2 5.451718 0.000000 14798.756710 14804.208427 :RTO003: 3 40.383206 0.000000 34821.072852 34861.456058 :RTO004: 4 273.265292 0.000000 320142.493782 320415.759074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.2726873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1323029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1312399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7591282 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0758544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98799 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1602280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1570024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1570191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7996002 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0066639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0677784 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0677633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0569857 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0677082 :DIS : CHARGE DISTANCE ( 0.0677784 for atom 1 spin 1) 0.0634443 :BIG check (qbig,qrms,qtot) 0.226D-01 0.450D-01 0.634D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.10007 DISTAN 0.2200239 :CHARG: CLM CHARGE TOTAL 4.25528 DISTAN 0.0197977 :REDuction and DMIX in Broyd: 0.9808 0.1962 :INFO : Dynamic rescale 0.135D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6077 Expected 0.6256 Next 0.8255 All 0.6049 :INFO : Bounds 0.104D+00 0.200D+00 0.121D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 1.345 RED 0.608 PRED 0.626 NEXT 0.825 :INFO : DMIXM and Projections 0.104D+00 0.825D+00 :DIRP : |BROYD|= 0.315D+00 |PRATT|= 0.115D+00 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.429D+00 |PRATT|= 0.166D+00 ANGLE= 6.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1912708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1521390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7880251 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0236643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.169458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 401.200 401.200 0.020 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.020 0.000 401.200 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.020000000 0.000000000 401.200000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE006: 6. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54585E+00 :EFG001: EFG = -0.57951 *10**21 V / m**2 V20 TOT/SRF= -0.50187 -0.00690 V22 TOT/SRF= 0.00697 0.00014 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29672 0.00000 0.00000 0.29672 0.00000 0.00000 0.00000 0.28279 0.00000 0.00000 0.28279 0.00000 0.00000 0.00000 -0.57951 0.00000 0.00000 -0.57951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.02404 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54569E+00 :EFG002: EFG = -0.57998 *10**21 V / m**2 V20 TOT/SRF= -0.50228 -0.00688 V22 TOT/SRF= 0.00616 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.29615 0.00000 0.00000 0.29615 0.00000 0.00000 0.00000 0.28383 0.00000 0.00000 0.28383 0.00000 0.00000 0.00000 -0.57998 0.00000 0.00000 -0.57998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.02123 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28313E+00 :EFG003: EFG = -0.85686 *10**21 V / m**2 V20 TOT/SRF= 0.37339 0.00247 V22 TOT/SRF= -0.64129 -0.00415 V22M TOT/SRF= -0.00044 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85686 -0.00044 0.00000 -0.85686 0.00000 0.00000 -0.00044 0.42571 0.00000 0.00000 0.42571 0.00000 0.00000 0.00000 0.43116 0.00000 0.00000 0.43116 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00636 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14700E+00 :EFG004: EFG = -7.57974 *10**21 V / m**2 V20 TOT/SRF= 3.28284 0.02958 V22 TOT/SRF= -5.68439 -0.05119 V22M TOT/SRF= 0.00018 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.57974 0.00018 0.00000 -7.57974 0.00000 0.00000 0.00018 3.78905 0.00000 0.00000 3.78905 0.00000 0.00000 0.00000 3.79069 0.00000 0.00000 3.79069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 228.780 228.778 -0.965 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2594976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2594976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2595009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2595009E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3140933E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3140933E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1484150E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1484150E-04 :DEN : DENSITY INTEGRALS = -24454.572906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.31049 -0.31049 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61001 -0.61001 :VZERO:v0,v0c,v0x -1.12145 -0.31049 -0.81097 v5,v5c,v5x -1.12145 -0.31049 -0.81097 :VZERY:v0,v0c,v0x -1.42111 -0.61001 -0.81110 v5,v5c,v5x -1.42111 -0.61001 -0.81110 :VZERX:v0,v0c,v0x -0.47347 0.19817 -0.67164 v5,v5c,v5x -0.47347 0.19817 -0.67164 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)= -3.2975 E(BOTTOM)= -3.335 E(TOP)= -3.260 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.220 E(TOP)= 0.720 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2975 E(BOTTOM)= -3.335 E(TOP)= -3.260 LOCAL ORBITAL :E2_0002: E( 2)= 0.4700 E(BOTTOM)= 0.220 E(TOP)= 0.720 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3001567 -3.3000984 -3.2994423 -3.2992999 -3.2942232 :EIG00006: -3.2941162 -3.2936165 -3.2934755 -3.2871367 -3.2865304 :EIG00011: -3.2863173 -3.2857513 -2.0489630 -2.0488805 -2.0488468 :EIG00016: -2.0487748 -2.0486932 -2.0486791 -2.0486674 -2.0486643 :EIG00021: -2.0486624 -2.0486593 -2.0485433 -2.0485403 -2.0481104 :EIG00026: -2.0480609 -2.0479836 -2.0478553 -2.0476457 -2.0475498 :EIG00031: -2.0475121 -2.0474907 -1.5185134 -1.5089891 -0.4610755 :EIG00036: -0.4606262 -0.4478863 -0.4109113 -0.4106968 -0.4106912 :EIG00041: -0.3354597 -0.2424956 -0.2219038 -0.2054612 0.1755512 :EIG00046: 0.1769891 0.2073591 0.2912725 0.3052980 0.3135666 :EIG00051: 0.3303305 0.3303495 0.3597312 0.3782150 0.3782268 :EIG00056: 0.3952935 0.4241546 0.4341405 0.4348764 0.4483753 :EIG00061: 0.4512537 0.4788917 0.5001381 0.5026401 0.5253301 :EIG00066: 0.5305148 0.5305620 0.5483313 0.5512128 0.5512277 :EIG00071: 0.5653476 0.5932871 0.6054746 0.6156297 0.7028219 :EIG00076: 0.7228641 0.7228780 0.7527506 0.7807792 0.8171061 :EIG00081: 0.8329397 0.8739114 0.9123816 0.9227872 0.9231510 :EIG00086: 0.9278427 0.9278552 0.9323282 0.9632969 0.9999463 :EIG00091: 1.0006933 1.0722517 1.0722555 1.0739925 1.1014830 :EIG00096: 1.1029333 1.1143683 1.1206024 1.1248252 1.1309349 :EIG00101: 1.1382604 1.1382622 1.1431494 1.1458036 1.1471146 :EIG00106: 1.1546016 1.1588410 1.2125967 1.2126097 1.2159971 :EIG00111: 1.2515886 1.2728976 1.3013494 1.3740588 1.3740615 :EIG00116: 1.4372646 1.4513476 1.4840043 1.5028174 1.5071117 :EIG00121: 1.5145608 1.5350468 1.5389034 1.5552297 1.5552365 :EIG00126: 1.5805574 1.6047128 1.6067494 1.6485952 1.6607018 :EIG00131: 1.7181709 1.7254227 1.7607095 1.8079020 1.8747166 :EIG00136: 1.8901409 1.9151358 1.9330904 1.9408118 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3699207 -3.3699207 -3.3684043 -3.3684043 -3.3683251 -3.3683251 -3.3666098 -3.3666098 -3.2622622 -3.2622622 -3.2599676 -3.2599676 -3.2599123 -3.2599123 -3.2567138 -3.2567138 -3.2528549 -3.2528549 -3.2522499 -3.2522499 -3.2519002 -3.2519002 -3.2517197 -3.2517197 -2.0805404 -2.0805404 -2.0805328 -2.0805328 -2.0805236 -2.0805236 -2.0805227 -2.0805227 -2.0804139 -2.0804139 -2.0803932 -2.0803932 -2.0803632 -2.0803632 -2.0803067 -2.0803067 -2.0273676 -2.0273676 -2.0273397 -2.0273397 -2.0273299 -2.0273299 -2.0273289 -2.0273289 -2.0269101 -2.0269101 -2.0268849 -2.0268849 -2.0268814 -2.0268814 -2.0268220 -2.0268220 -2.0266514 -2.0266514 -2.0266354 -2.0266354 -2.0266315 -2.0266315 -2.0265588 -2.0265588 -1.5185134 -1.5185134 -1.5089890 -1.5089890 -0.5390080 -0.5390080 -0.5176578 -0.5176578 -0.4183153 -0.4183153 -0.3945857 -0.3945857 -0.3791378 -0.3791378 -0.3626694 -0.3626694 -0.3354605 -0.3354605 -0.2424888 -0.2424888 -0.2218897 -0.2218897 -0.2022718 -0.2022718 0.1752924 0.1752924 0.1768050 0.1768050 0.2074600 0.2074600 0.2904518 0.2904518 0.3061099 0.3061099 0.3121849 0.3121849 0.3285020 0.3285020 0.3333416 0.3333416 0.3594751 0.3594751 0.3736347 0.3736347 0.3825798 0.3825798 0.3952470 0.3952470 0.4239738 0.4239738 0.4344747 0.4344747 0.4347283 0.4347283 0.4481129 0.4481129 0.4510749 0.4510749 0.4787308 0.4787308 0.5001474 0.5001474 0.5025263 0.5025263 0.5249099 0.5249099 0.5307897 0.5307897 0.5313730 0.5313730 0.5472380 0.5472380 0.5493142 0.5493142 0.5544364 0.5544364 0.5654304 0.5654304 0.5932294 0.5932294 0.6056142 0.6056142 0.6159499 0.6159499 0.7006385 0.7006385 0.7205635 0.7205635 0.7280730 0.7280730 0.7527514 0.7527514 0.7807249 0.7807249 0.8170298 0.8170298 0.8328436 0.8328436 0.8739306 0.8739306 0.9126931 0.9126931 0.9214541 0.9214541 0.9225440 0.9225440 0.9264227 0.9264227 0.9302025 0.9302025 0.9310520 0.9310520 0.9633887 0.9633887 0.9963467 0.9963467 1.0069161 1.0069161 1.0707112 1.0707112 1.0731981 1.0731981 1.0740724 1.0740724 1.1008542 1.1008542 1.1029860 1.1029860 1.1143623 1.1143623 1.1200849 1.1200849 1.1248913 1.1248913 1.1306369 1.1306369 1.1371792 1.1371792 1.1379355 1.1379355 1.1450446 1.1450446 1.1451972 1.1451972 1.1483638 1.1483638 1.1545398 1.1545398 1.1596968 1.1596968 1.2088769 1.2088769 1.2161295 1.2161295 1.2169110 1.2169110 1.2519378 1.2519378 1.2728074 1.2728074 1.3015443 1.3015443 1.3678034 1.3678034 1.3807875 1.3807875 1.4358772 1.4358772 1.4516610 1.4516610 1.4862867 1.4862867 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.494522 0.529227 1.00000000 :BAN00131: 131 0.494922 0.541469 1.00000000 :BAN00132: 132 0.494922 0.541469 1.00000000 :BAN00133: 133 0.499250 0.542926 1.00000000 :BAN00134: 134 0.499250 0.542926 1.00000000 :BAN00135: 135 0.499334 0.549572 0.94544202 :BAN00136: 136 0.499334 0.549572 0.94544201 :BAN00137: 137 0.539584 0.586180 0.05197307 :BAN00138: 138 0.539584 0.586180 0.05197304 :BAN00139: 139 0.542965 0.601912 0.00258493 :BAN00140: 140 0.542965 0.601912 0.00258493 :BAN00141: 141 0.564078 0.622885 0.00000000 :BAN00142: 142 0.564078 0.622885 0.00000000 :BAN00143: 143 0.588771 0.628934 0.00000000 :BAN00144: 144 0.588771 0.628934 0.00000000 :BAN00145: 145 0.598156 0.655432 0.00000000 Energy to separate low and high energystates: 0.12528 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54491 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.185410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3619 6.3799 6.4119 0.0249 2.1376 2.1377 2.1044 1.3401 1.1620 1.3494 1.2808 1.2795 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0785 -0.2953 6.0549 -3.2591 0.0632 -0.2882 0.0060 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.2475 0.3248 0.3520 6.3487 0.4487 0.0190 0.3586 VXX VYY VZZ UP TO R :VZZ001: -0.26901 -0.25821 0.52723 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.206693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3619 6.3799 6.4332 0.0249 2.1377 2.1377 2.1044 1.3429 1.1645 1.3556 1.2844 1.2858 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0785 -0.2953 6.0549 -3.2596 0.0635 -0.2881 0.0060 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2835 0.2474 0.3248 0.3520 6.3696 0.4485 0.0190 0.3586 VXX VYY VZZ UP TO R :VZZ002: -0.25726 -0.30327 0.56053 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.758230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1968 1.528810.0187 0.0116 0.5126 0.5082 0.5081 2.0054 2.0051 2.0016 2.0016 2.0053 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1446 -0.2575 0.0127 -0.4460 9.9602 -2.0482 0.0004 -1.5740 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0520 0.3146 1.5161 0.3172 0.0586 0.4409 0.0112 0.4710 QXX QXY QYY QZZ UP TO R :VZZ003: -0.92259 0.03323 0.45753 0.46506 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.045107 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8873 4.9392 0.1960 0.0216 1.6570 1.6411 1.6411 0.0429 0.0392 0.0452 0.0450 0.0237 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8541 -1.5102 4.7609 -0.4288 0.0061 -0.2772 0.0011 -0.2856 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2766 0.1782 0.3191 0.1901 0.3758 0.0205 0.3923 QXX QXY QYY QZZ UP TO R :VZZ004: -11.50838 -0.01180 5.75445 5.75393 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.363560576 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.077800141 Ry :2S 001: 2S -59.002233209 Ry :2PP001: 2P* -50.805790554 Ry :2P 001: 2P -49.890458036 Ry :3S 001: 3S -5.756408889 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.078601868 Ry :2S 002: 2S -59.003006768 Ry :2PP002: 2P* -50.806570908 Ry :2P 002: 2P -49.891237739 Ry :3S 002: 3S -5.756973258 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 19.091 -19.083 0.521 0.000 :1S 003: 1S -858.622082589 Ry :2S 003: 2S -108.098035606 Ry :2PP003: 2P* -96.579200961 Ry :2P 003: 2P -93.897350179 Ry :3S 003: 3S -12.964574826 Ry :3PP003: 3P* -9.094188301 Ry :3P 003: 3P -8.724060248 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.480766463 Ry :2S 004: 2S -430.988862520 Ry :2PP004: 2P* -406.106713376 Ry :2P 004: 2P -378.085543620 Ry :3S 004: 3S -90.173082568 Ry :3PP004: 3P* -79.710676899 Ry :3P 004: 3P -74.297166271 Ry :3DD004: 3D* -55.874247217 Ry :3D 004: 3D -54.718934356 Ry :4S 004: 4S -16.883597442 Ry :4PP004: 4P* -13.079997365 Ry :4P 004: 4P -11.942384067 Ry :4DD004: 4D* -5.720862613 Ry :4D 004: 4D -5.527723606 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.510863 0.000000 14798.530770 14804.041633 :RTO002: 2 5.511933 0.000000 14798.535569 14804.047502 :RTO003: 3 40.544821 0.000000 34821.032417 34861.577238 :RTO004: 4 272.614627 0.000000 320142.216897 320414.831524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.0925683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1844542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.2057381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7574024 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0427034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98797 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1912708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1521390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7880251 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0236643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0513482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0641566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0409381 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0298736 :DIS : CHARGE DISTANCE ( 0.0641566 for atom 2 spin 1) 0.0454509 :BIG check (qbig,qrms,qtot) 0.214D-01 0.332D-01 0.455D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 19.51346 DISTAN 0.1539852 :CHARG: CLM CHARGE TOTAL 4.25557 DISTAN 0.0175691 :REDuction and DMIX in Broyd: 1.0131 0.2000 :INFO : Dynamic rescale 0.134D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7992 Expected 0.8255 Next 0.3200 All 0.8040 :INFO : Bounds 0.130D+00 0.200D+00 0.313D+00 0.130D+00 :DIRM : MEMORY 5/8 RESCALE 1.344 RED 0.799 PRED 0.825 NEXT 0.320 :INFO : DMIXM and Projections 0.130D+00 0.320D+00 :DIRP : |BROYD|= 0.661D+00 |PRATT|= 0.997D-01 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.831D+00 |PRATT|= 0.166D+00 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2123407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1607299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7676913 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0426734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.163113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 209.695 209.695 -0.444 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.444 0.000 209.695 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.444000000 0.000000000 209.695000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE007: 7. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54399E+00 :EFG001: EFG = 0.16382 *10**21 V / m**2 V20 TOT/SRF= 0.14187 -0.00937 V22 TOT/SRF= -0.00015 -0.00096 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08206 0.00000 0.00000 -0.08206 0.00000 0.00000 0.00000 -0.08176 0.00000 0.00000 -0.08176 0.00000 0.00000 0.00000 0.16382 0.00000 0.00000 0.16382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00178 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54629E+00 :EFG002: EFG = 0.17254 *10**21 V / m**2 V20 TOT/SRF= 0.14942 -0.00963 V22 TOT/SRF= 0.00914 0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07713 0.00000 0.00000 -0.07713 0.00000 0.00000 0.00000 -0.09541 0.00000 0.00000 -0.09541 0.00000 0.00000 0.00000 0.17254 0.00000 0.00000 0.17254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.10596 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28443E+00 :EFG003: EFG = -0.98658 *10**21 V / m**2 V20 TOT/SRF= 0.43025 0.00301 V22 TOT/SRF= -0.73814 -0.00509 V22M TOT/SRF= 0.00793 -0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98654 0.00793 0.00000 -0.98658 0.00000 0.00000 0.00793 0.48974 0.00000 0.00000 0.48978 0.00000 0.00000 0.00000 0.49681 0.00000 0.00000 0.49681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0054 0.0000 -0.0054 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.00712 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14756E+00 :EFG004: EFG = -10.78494 *10**21 V / m**2 V20 TOT/SRF= 4.66839 0.02555 V22 TOT/SRF= -8.08964 -0.04420 V22M TOT/SRF= -0.00278 0.00037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -10.78494 -0.00278 0.00000 -10.78494 0.00000 0.00000 -0.00278 5.39434 0.00000 0.00000 5.39434 0.00000 0.00000 0.00000 5.39059 0.00000 0.00000 5.39059 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 172.211 -171.585 14.662 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2701845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2701845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2701257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2701257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3866352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3866352E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2111571E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2111571E-04 :DEN : DENSITY INTEGRALS = -24454.962333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29704 -0.29704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61372 -0.61372 :VZERO:v0,v0c,v0x -1.08061 -0.29704 -0.78357 v5,v5c,v5x -1.08061 -0.29704 -0.78357 :VZERY:v0,v0c,v0x -1.42140 -0.61372 -0.80768 v5,v5c,v5x -1.42140 -0.61372 -0.80768 :VZERX:v0,v0c,v0x -0.45425 0.20478 -0.65903 v5,v5c,v5x -0.45425 0.20478 -0.65903 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)= -3.2975 E(BOTTOM)= -3.335 E(TOP)= -3.260 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2875 E(BOTTOM)= -3.325 E(TOP)= -3.250 LOCAL ORBITAL :E2_0002: E( 2)= 0.4800 E(BOTTOM)= 0.220 E(TOP)= 0.740 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0700 E(BOTTOM)= -2.130 E(TOP)= -2.010 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2967887 -3.2950005 -3.2943705 -3.2908610 -3.2883082 :EIG00006: -3.2847727 -3.2842332 -3.2830352 -3.2824421 -3.2823676 :EIG00011: -3.2746560 -3.2740639 -2.0630459 -2.0629617 -2.0629610 :EIG00016: -2.0628958 -2.0627728 -2.0627573 -2.0627494 -2.0627471 :EIG00021: -2.0627429 -2.0627405 -2.0626609 -2.0626581 -2.0622910 :EIG00026: -2.0622415 -2.0621644 -2.0620394 -2.0617576 -2.0616646 :EIG00031: -2.0616282 -2.0616055 -1.5162582 -1.5067425 -0.4585647 :EIG00036: -0.4581053 -0.4480290 -0.4106822 -0.4081792 -0.4081705 :EIG00041: -0.3394592 -0.2463615 -0.2264101 -0.2093585 0.1737213 :EIG00046: 0.1770859 0.2056296 0.2910452 0.3037491 0.3137247 :EIG00051: 0.3310194 0.3310195 0.3586215 0.3765146 0.3765342 :EIG00056: 0.3983723 0.4253206 0.4315632 0.4385763 0.4523021 :EIG00061: 0.4543641 0.4833842 0.5048272 0.5066490 0.5290786 :EIG00066: 0.5353756 0.5359719 0.5537297 0.5551843 0.5556943 :EIG00071: 0.5680827 0.5983481 0.6107614 0.6209954 0.7025085 :EIG00076: 0.7247520 0.7247641 0.7501372 0.7820048 0.8175298 :EIG00081: 0.8337782 0.8752661 0.9121148 0.9225000 0.9255821 :EIG00086: 0.9276126 0.9276452 0.9347185 0.9629221 0.9993687 :EIG00091: 1.0034237 1.0752546 1.0752613 1.0758933 1.1038697 :EIG00096: 1.1053101 1.1140349 1.1238571 1.1275899 1.1326113 :EIG00101: 1.1398740 1.1398770 1.1450662 1.1481279 1.1499679 :EIG00106: 1.1555920 1.1610466 1.2110790 1.2110910 1.2179112 :EIG00111: 1.2532161 1.2710295 1.3024128 1.3742165 1.3742228 :EIG00116: 1.4363147 1.4483360 1.4821783 1.5020695 1.5058716 :EIG00121: 1.5122312 1.5337283 1.5372055 1.5565260 1.5565356 :EIG00126: 1.5794436 1.6039969 1.6083372 1.6470213 1.6570111 :EIG00131: 1.7171867 1.7264641 1.7599614 1.8057988 1.8719442 :EIG00136: 1.8881917 1.9157394 1.9307897 1.9418746 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3658613 -3.3658613 -3.3642444 -3.3642444 -3.3573377 -3.3573377 -3.3556781 -3.3556781 -3.2582227 -3.2582227 -3.2555943 -3.2555943 -3.2502958 -3.2502958 -3.2488569 -3.2488569 -3.2482419 -3.2482419 -3.2463813 -3.2463813 -3.2406258 -3.2406258 -3.2402359 -3.2402359 -2.0946862 -2.0946862 -2.0946771 -2.0946771 -2.0946717 -2.0946717 -2.0946663 -2.0946663 -2.0945173 -2.0945173 -2.0944974 -2.0944974 -2.0944626 -2.0944626 -2.0944092 -2.0944092 -2.0414540 -2.0414540 -2.0414299 -2.0414299 -2.0414210 -2.0414210 -2.0414128 -2.0414128 -2.0410586 -2.0410586 -2.0410300 -2.0410300 -2.0410260 -2.0410260 -2.0409653 -2.0409653 -2.0407437 -2.0407437 -2.0407305 -2.0407305 -2.0407267 -2.0407267 -2.0406542 -2.0406542 -1.5162582 -1.5162582 -1.5067424 -1.5067424 -0.5368857 -0.5368857 -0.5161524 -0.5161524 -0.4158379 -0.4158379 -0.3938274 -0.3938274 -0.3784763 -0.3784763 -0.3601870 -0.3601870 -0.3394601 -0.3394601 -0.2463547 -0.2463547 -0.2263952 -0.2263952 -0.2060240 -0.2060240 0.1734595 0.1734595 0.1768963 0.1768963 0.2057311 0.2057311 0.2901346 0.2901346 0.3046556 0.3046556 0.3122879 0.3122879 0.3291086 0.3291086 0.3341600 0.3341600 0.3583572 0.3583572 0.3719128 0.3719128 0.3809559 0.3809559 0.3982948 0.3982948 0.4251644 0.4251644 0.4319226 0.4319226 0.4384141 0.4384141 0.4520504 0.4520504 0.4541850 0.4541850 0.4832107 0.4832107 0.5048297 0.5048297 0.5065406 0.5065406 0.5287747 0.5287747 0.5356310 0.5356310 0.5366506 0.5366506 0.5524690 0.5524690 0.5535942 0.5535942 0.5586758 0.5586758 0.5682547 0.5682547 0.5982911 0.5982911 0.6108966 0.6108966 0.6213019 0.6213019 0.7006108 0.7006108 0.7222534 0.7222534 0.7298731 0.7298731 0.7501385 0.7501385 0.7819512 0.7819512 0.8174519 0.8174519 0.8336826 0.8336826 0.8752868 0.8752868 0.9124259 0.9124259 0.9222508 0.9222508 0.9233066 0.9233066 0.9262215 0.9262215 0.9314031 0.9314031 0.9325489 0.9325489 0.9630149 0.9630149 0.9970206 0.9970206 1.0084447 1.0084447 1.0737283 1.0737283 1.0759684 1.0759684 1.0761820 1.0761820 1.1032582 1.1032582 1.1053667 1.1053667 1.1140283 1.1140283 1.1231499 1.1231499 1.1278276 1.1278276 1.1323503 1.1323503 1.1387137 1.1387137 1.1396793 1.1396793 1.1470273 1.1470273 1.1476390 1.1476390 1.1509032 1.1509032 1.1555252 1.1555252 1.1619306 1.1619306 1.2073397 1.2073397 1.2146395 1.2146395 1.2188228 1.2188228 1.2535591 1.2535591 1.2709485 1.2709485 1.3026044 1.3026044 1.3680415 1.3680415 1.3808726 1.3808726 1.4348837 1.4348837 1.4486486 1.4486486 1.4845043 1.4845043 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.498961 0.534183 1.00000000 :BAN00131: 131 0.499727 0.546303 1.00000000 :BAN00132: 132 0.499727 0.546303 1.00000000 :BAN00133: 133 0.504312 0.547684 1.00000000 :BAN00134: 134 0.504312 0.547684 1.00000000 :BAN00135: 135 0.504969 0.555566 0.95060385 :BAN00136: 136 0.504969 0.555566 0.95060385 :BAN00137: 137 0.545280 0.589499 0.04875747 :BAN00138: 138 0.545280 0.589499 0.04875747 :BAN00139: 139 0.548900 0.605096 0.00063868 :BAN00140: 140 0.548900 0.605096 0.00063868 :BAN00141: 141 0.568173 0.625895 0.00000000 :BAN00142: 142 0.568173 0.625895 0.00000000 :BAN00143: 143 0.592238 0.632235 0.00000000 :BAN00144: 144 0.592238 0.632235 0.00000000 :BAN00145: 145 0.601648 0.657936 0.00000000 Energy to separate low and high energystates: 0.12346 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54979 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.296215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3625 6.3839 6.5176 0.0252 2.1393 2.1392 2.1052 1.3495 1.1732 1.3832 1.2983 1.3135 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.2995 6.0553 -3.2559 0.0635 -0.2920 0.0061 -0.5020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.2456 0.3285 0.3514 6.4542 0.4515 0.0194 0.3597 VXX VYY VZZ UP TO R :VZZ001: -0.34564 -0.55013 0.89579 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.975220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3615 6.3827 6.1987 0.0252 2.1383 2.1389 2.1054 1.3065 1.1384 1.2863 1.2459 1.2218 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0781 -0.2994 6.0548 -3.2479 0.0625 -0.2926 0.0060 -0.5026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2835 0.2471 0.3280 0.3522 6.1364 0.4533 0.0192 0.3597 VXX VYY VZZ UP TO R :VZZ002: -0.36348 0.05535 0.30811 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.785850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.2005 1.550810.0205 0.0117 0.5202 0.5152 0.5154 2.0058 2.0054 2.0020 2.0018 2.0055 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1474 -0.2617 0.0133 -0.4391 9.9606 -2.0623 0.0004 -1.5948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3136 1.5375 0.3170 0.0600 0.4438 0.0113 0.4750 QXX QXY QYY QZZ UP TO R :VZZ003: -1.00983 -0.51762 0.50865 0.50117 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.047826 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9386 0.1993 0.0219 1.6566 1.6410 1.6410 0.0432 0.0401 0.0457 0.0454 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5080 4.7584 -0.4271 0.0059 -0.2803 0.0010 -0.2858 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2766 0.1803 0.3191 0.1934 0.3791 0.0209 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -11.20546 0.18275 5.59381 5.61165 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -155.673356888 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052604061 Ry :2S 001: 2S -58.985770780 Ry :2PP001: 2P* -50.787919647 Ry :2P 001: 2P -49.872705520 Ry :3S 001: 3S -5.753037060 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.040297286 Ry :2S 002: 2S -58.973904040 Ry :2PP002: 2P* -50.775947495 Ry :2P 002: 2P -49.860743461 Ry :3S 002: 3S -5.744394503 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 228.760 228.624 -7.901 0.000 :1S 003: 1S -858.633018466 Ry :2S 003: 2S -108.110153367 Ry :2PP003: 2P* -96.591047413 Ry :2P 003: 2P -93.909229326 Ry :3S 003: 3S -12.979574460 Ry :3PP003: 3P* -9.109032150 Ry :3P 003: 3P -8.738905009 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.473532285 Ry :2S 004: 2S -430.980376156 Ry :2PP004: 2P* -406.098205257 Ry :2P 004: 2P -378.077017489 Ry :3S 004: 3S -90.166189072 Ry :3PP004: 3P* -79.703699201 Ry :3P 004: 3P -74.290279415 Ry :3DD004: 3D* -55.867020296 Ry :3D 004: 3D -54.711740322 Ry :4S 004: 4S -16.879238934 Ry :4PP004: 4P* -13.075732427 Ry :4P 004: 4P -11.938254315 Ry :4DD004: 4D* -5.716931341 Ry :4D 004: 4D -5.523830500 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.522860 0.000000 14798.234182 14803.757042 :RTO002: 2 5.506280 0.000000 14798.160197 14803.666477 :RTO003: 3 40.768093 0.000000 34820.994204 34861.762297 :RTO004: 4 272.482453 0.000000 320142.065310 320414.547763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.2179937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2952539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 24.9742556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7850252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0454168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98795 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2123407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1607299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7676913 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0426734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1123207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1481583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0160519 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0051699 :DIS : CHARGE DISTANCE ( 0.1481583 for atom 2 spin 1) 0.0595505 :BIG check (qbig,qrms,qtot) 0.494D-01 0.593D-01 0.596D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.33261 DISTAN 0.0195711 :CHARG: CLM CHARGE TOTAL 4.25618 DISTAN 0.0324686 :REDuction and DMIX in Broyd: 0.9877 0.1975 :INFO : Dynamic rescale 0.146D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.3099 Expected 0.3200 Next 0.1427 All 1.4366 :INFO : Bounds 0.902D-01 0.200D+00 0.701D+00 0.902D-01 :DIRM : MEMORY 6/8 RESCALE 1.459 RED 1.310 PRED 0.320 NEXT 0.143 :INFO : DMIXM and Projections 0.902D-01 0.143D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.957D-02 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.551D-01 |PRATT|= 0.172D+00 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2156170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1580588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1577605 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7662137 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0439448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.162303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 57.438 57.039 6.761 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 6.761 0.000 57.039 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 6.761000000 0.000000000 57.039000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE008: 8. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54476E+00 :EFG001: EFG = 0.17823 *10**21 V / m**2 V20 TOT/SRF= 0.15435 -0.01002 V22 TOT/SRF= 0.00075 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08836 0.00000 0.00000 -0.08836 0.00000 0.00000 0.00000 -0.08987 0.00000 0.00000 -0.08987 0.00000 0.00000 0.00000 0.17823 0.00000 0.00000 0.17823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00845 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54464E+00 :EFG002: EFG = 0.17676 *10**21 V / m**2 V20 TOT/SRF= 0.15308 -0.01001 V22 TOT/SRF= 0.00147 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08691 0.00000 0.00000 -0.08691 0.00000 0.00000 0.00000 -0.08985 0.00000 0.00000 -0.08985 0.00000 0.00000 0.00000 0.17676 0.00000 0.00000 0.17676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01665 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28429E+00 :EFG003: EFG = -0.99071 *10**21 V / m**2 V20 TOT/SRF= 0.43201 0.00309 V22 TOT/SRF= -0.74129 -0.00523 V22M TOT/SRF= -0.00049 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99071 -0.00049 0.00000 -0.99071 0.00000 0.00000 -0.00049 0.49187 0.00000 0.00000 0.49187 0.00000 0.00000 0.00000 0.49884 0.00000 0.00000 0.49884 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00704 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14809E+00 :EFG004: EFG = -10.93511 *10**21 V / m**2 V20 TOT/SRF= 4.73316 0.02510 V22 TOT/SRF= -8.20242 -0.04343 V22M TOT/SRF= 0.00021 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -10.93511 0.00021 0.00000 -10.93511 0.00000 0.00000 0.00021 5.46973 0.00000 0.00000 5.46973 0.00000 0.00000 0.00000 5.46538 0.00000 0.00000 5.46538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 202.641 -202.639 -0.775 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2705911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2705911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2705920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2705920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3906663E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3906663E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2136798E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2136798E-04 :DEN : DENSITY INTEGRALS = -24454.832587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29705 -0.29705 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61393 -0.61393 :VZERO:v0,v0c,v0x -1.07893 -0.29705 -0.78188 v5,v5c,v5x -1.07893 -0.29705 -0.78188 :VZERY:v0,v0c,v0x -1.42142 -0.61393 -0.80749 v5,v5c,v5x -1.42142 -0.61393 -0.80749 :VZERX:v0,v0c,v0x -0.45320 0.20512 -0.65832 v5,v5c,v5x -0.45320 0.20512 -0.65832 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0700 E(BOTTOM)= -2.130 E(TOP)= -2.010 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2934645 -3.2934072 -3.2927428 -3.2926868 -3.2874666 :EIG00006: -3.2873791 -3.2868739 -3.2868159 -3.2795771 -3.2789611 :EIG00011: -3.2788410 -3.2782717 -2.0646949 -2.0646245 -2.0646141 :EIG00016: -2.0645522 -2.0644262 -2.0644137 -2.0643989 -2.0643970 :EIG00021: -2.0643958 -2.0643939 -2.0643244 -2.0643215 -2.0639534 :EIG00026: -2.0639038 -2.0638267 -2.0637019 -2.0634117 -2.0633189 :EIG00031: -2.0632827 -2.0632599 -1.5155713 -1.5060544 -0.4578724 :EIG00036: -0.4574096 -0.4476821 -0.4102291 -0.4074715 -0.4074642 :EIG00041: -0.3399825 -0.2468559 -0.2269940 -0.2098092 0.1733580 :EIG00046: 0.1769600 0.2051830 0.2909895 0.3035146 0.3132959 :EIG00051: 0.3306047 0.3306088 0.3582509 0.3760890 0.3761030 :EIG00056: 0.3979018 0.4249247 0.4311869 0.4381498 0.4520284 :EIG00061: 0.4539224 0.4831035 0.5043919 0.5064039 0.5286222 :EIG00066: 0.5354461 0.5355242 0.5531461 0.5547371 0.5547468 :EIG00071: 0.5684141 0.5981132 0.6102810 0.6201231 0.7022453 :EIG00076: 0.7244996 0.7245000 0.7499280 0.7819349 0.8176637 :EIG00081: 0.8337946 0.8751737 0.9116725 0.9226795 0.9262001 :EIG00086: 0.9277402 0.9277517 0.9350091 0.9630181 0.9991141 :EIG00091: 1.0040186 1.0759271 1.0759304 1.0765455 1.1044493 :EIG00096: 1.1059898 1.1139356 1.1246605 1.1283333 1.1332024 :EIG00101: 1.1404413 1.1404440 1.1454702 1.1488505 1.1507712 :EIG00106: 1.1559766 1.1617015 1.2108480 1.2108590 1.2184037 :EIG00111: 1.2533956 1.2707900 1.3026138 1.3743215 1.3743264 :EIG00116: 1.4362650 1.4480515 1.4819789 1.5021173 1.5056610 :EIG00121: 1.5119651 1.5335697 1.5370812 1.5567937 1.5567988 :EIG00126: 1.5792039 1.6038416 1.6086121 1.6466739 1.6564882 :EIG00131: 1.7171876 1.7267131 1.7599755 1.8055465 1.8717101 :EIG00136: 1.8879956 1.9159103 1.9306189 1.9419247 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3628596 -3.3628596 -3.3613237 -3.3613237 -3.3612884 -3.3612884 -3.3595433 -3.3595433 -3.2556357 -3.2556357 -3.2532895 -3.2532895 -3.2532651 -3.2532651 -3.2500599 -3.2500599 -3.2455958 -3.2455958 -3.2449795 -3.2449795 -3.2447350 -3.2447350 -3.2445892 -3.2445892 -2.0963467 -2.0963467 -2.0963392 -2.0963392 -2.0963312 -2.0963312 -2.0963295 -2.0963295 -2.0961758 -2.0961758 -2.0961556 -2.0961556 -2.0961207 -2.0961207 -2.0960674 -2.0960674 -2.0431048 -2.0431048 -2.0430845 -2.0430845 -2.0430714 -2.0430714 -2.0430674 -2.0430674 -2.0427170 -2.0427170 -2.0426886 -2.0426886 -2.0426846 -2.0426846 -2.0426234 -2.0426234 -2.0423954 -2.0423954 -2.0423825 -2.0423825 -2.0423788 -2.0423788 -2.0423063 -2.0423063 -1.5155713 -1.5155713 -1.5060543 -1.5060543 -0.5362287 -0.5362287 -0.5155721 -0.5155721 -0.4151519 -0.4151519 -0.3933793 -0.3933793 -0.3779814 -0.3779814 -0.3594846 -0.3594846 -0.3399834 -0.3399834 -0.2468490 -0.2468490 -0.2269791 -0.2269791 -0.2064433 -0.2064433 0.1730955 0.1730955 0.1767707 0.1767707 0.2052849 0.2052849 0.2900646 0.2900646 0.3044352 0.3044352 0.3118592 0.3118592 0.3286951 0.3286951 0.3337500 0.3337500 0.3579858 0.3579858 0.3714834 0.3714834 0.3805287 0.3805287 0.3978248 0.3978248 0.4247687 0.4247687 0.4315455 0.4315455 0.4379863 0.4379863 0.4517752 0.4517752 0.4537441 0.4537441 0.4829309 0.4829309 0.5043967 0.5043967 0.5062950 0.5062950 0.5283171 0.5283171 0.5357068 0.5357068 0.5362038 0.5362038 0.5518429 0.5518429 0.5528660 0.5528660 0.5580907 0.5580907 0.5685430 0.5685430 0.5980492 0.5980492 0.6104159 0.6104159 0.6204370 0.6204370 0.7003386 0.7003386 0.7219970 0.7219970 0.7296220 0.7296220 0.7499294 0.7499294 0.7818814 0.7818814 0.8175854 0.8175854 0.8336989 0.8336989 0.8751945 0.8751945 0.9119834 0.9119834 0.9224414 0.9224414 0.9237666 0.9237666 0.9263422 0.9263422 0.9316640 0.9316640 0.9328321 0.9328321 0.9631109 0.9631109 0.9970104 0.9970104 1.0088077 1.0088077 1.0744034 1.0744034 1.0766191 1.0766191 1.0768497 1.0768497 1.1038419 1.1038419 1.1060444 1.1060444 1.1139290 1.1139290 1.1239237 1.1239237 1.1285981 1.1285981 1.1329448 1.1329448 1.1392651 1.1392651 1.1402183 1.1402183 1.1474723 1.1474723 1.1483917 1.1483917 1.1516647 1.1516647 1.1559086 1.1559086 1.1625904 1.1625904 1.2071001 1.2071001 1.2144170 1.2144170 1.2193128 1.2193128 1.2537381 1.2537381 1.2707107 1.2707107 1.3028049 1.3028049 1.3681673 1.3681673 1.3809568 1.3809568 1.4348268 1.4348268 1.4483640 1.4483640 1.4843126 1.4843126 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.498783 0.534089 1.00000000 :BAN00131: 131 0.499061 0.545796 1.00000000 :BAN00132: 132 0.499061 0.545796 1.00000000 :BAN00133: 133 0.503429 0.547368 1.00000000 :BAN00134: 134 0.503429 0.547368 1.00000000 :BAN00135: 135 0.503495 0.554676 0.94566040 :BAN00136: 136 0.503495 0.554676 0.94566038 :BAN00137: 137 0.544103 0.589495 0.05164812 :BAN00138: 138 0.544103 0.589495 0.05164809 :BAN00139: 139 0.546916 0.604903 0.00269151 :BAN00140: 140 0.546916 0.604903 0.00269150 :BAN00141: 141 0.567808 0.625997 0.00000000 :BAN00142: 142 0.567808 0.625997 0.00000000 :BAN00143: 143 0.591775 0.632227 0.00000000 :BAN00144: 144 0.591775 0.632227 0.00000000 :BAN00145: 145 0.602040 0.657791 0.00000000 Energy to separate low and high energystates: 0.12308 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54902 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3621 6.3831 6.3548 0.0252 2.1388 2.1390 2.1054 1.3269 1.1550 1.3350 1.2688 1.2687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0785 -0.3000 6.0551 -3.2522 0.0630 -0.2927 0.0061 -0.5025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2460 0.3280 0.3513 6.2918 0.4521 0.0193 0.3593 VXX VYY VZZ UP TO R :VZZ001: -0.30486 -0.35177 0.65664 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.148593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3831 6.3711 0.0252 2.1388 2.1390 2.1053 1.3290 1.1569 1.3400 1.2714 1.2737 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0785 -0.3000 6.0551 -3.2526 0.0631 -0.2927 0.0061 -0.5025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2459 0.3280 0.3512 6.3081 0.4520 0.0193 0.3593 VXX VYY VZZ UP TO R :VZZ002: -0.29688 -0.39011 0.68699 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.785926 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.2008 1.550410.0206 0.0117 0.5199 0.5152 0.5153 2.0058 2.0055 2.0019 2.0019 2.0055 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1476 -0.2623 0.0135 -0.4379 9.9607 -2.0640 0.0004 -1.5952 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0534 0.3129 1.5370 0.3166 0.0600 0.4432 0.0113 0.4746 QXX QXY QYY QZZ UP TO R :VZZ003: -0.97063 0.02435 0.48055 0.49008 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.045826 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8869 4.9380 0.1980 0.0218 1.6565 1.6409 1.6408 0.0432 0.0399 0.0455 0.0454 0.0243 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5073 4.7579 -0.4265 0.0059 -0.2807 0.0010 -0.2859 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2762 0.1803 0.3187 0.1922 0.3784 0.0208 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.19472 -0.00886 5.59228 5.60244 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.762909754 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.045682108 Ry :2S 001: 2S -58.979532416 Ry :2PP001: 2P* -50.781557025 Ry :2P 001: 2P -49.866353947 Ry :3S 001: 3S -5.748967075 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.046203041 Ry :2S 002: 2S -58.980062214 Ry :2PP002: 2P* -50.782087488 Ry :2P 002: 2P -49.866884309 Ry :3S 002: 3S -5.749382734 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 247.092 247.091 0.419 0.000 :1S 003: 1S -858.635274064 Ry :2S 003: 2S -108.112307287 Ry :2PP003: 2P* -96.593220487 Ry :2P 003: 2P -93.911399719 Ry :3S 003: 3S -12.981327591 Ry :3PP003: 3P* -9.110769859 Ry :3P 003: 3P -8.740630487 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.472248079 Ry :2S 004: 2S -430.979066562 Ry :2PP004: 2P* -406.096886341 Ry :2P 004: 2P -378.075700473 Ry :3S 004: 3S -90.165038235 Ry :3PP004: 3P* -79.702540107 Ry :3P 004: 3P -74.289129026 Ry :3DD004: 3D* -55.865841492 Ry :3D 004: 3D -54.710564592 Ry :4S 004: 4S -16.878310691 Ry :4PP004: 4P* -13.074812658 Ry :4P 004: 4P -11.937346448 Ry :4DD004: 4D* -5.716044473 Ry :4D 004: 4D -5.522947264 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.514432 0.000000 14798.183980 14803.698412 :RTO002: 2 5.515277 0.000000 14798.186565 14803.701841 :RTO003: 3 40.785805 0.000000 34821.010006 34861.795811 :RTO004: 4 272.442177 0.000000 320142.043536 320414.485712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.2032349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1311005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1476311 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7851037 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0434174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98795 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2156170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1580588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1577605 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7662137 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0439448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0212257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0083045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0168207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033797 :DIS : CHARGE DISTANCE ( 0.0212257 for atom 1 spin 1) 0.0133102 :BIG check (qbig,qrms,qtot) 0.708D-02 0.105D-01 0.133D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.42370 DISTAN 0.0126822 :CHARG: CLM CHARGE TOTAL 4.25620 DISTAN 0.0053511 :REDuction and DMIX in Broyd: 1.0737 0.2000 :INFO : Dynamic rescale 0.153D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4728 Expected 0.1427 Next 0.4736 All 0.1688 :INFO : Bounds 0.180D+00 0.200D+00 0.211D+00 0.180D+00 :DIRM : MEMORY 7/8 RESCALE 1.533 RED 0.473 PRED 0.143 NEXT 0.474 :INFO : DMIXM and Projections 0.180D+00 0.474D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.130D-01 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.650D-01 |PRATT|= 0.579D-01 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2127356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1550127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7694523 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0447066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.161225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 44.453 44.452 -0.356 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.356 0.000 44.452 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.356000000 0.000000000 44.452000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE009: 9. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54477E+00 :EFG001: EFG = 0.30601 *10**21 V / m**2 V20 TOT/SRF= 0.26501 -0.00983 V22 TOT/SRF= 0.00603 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14697 0.00000 0.00000 -0.14697 0.00000 0.00000 0.00000 -0.15903 0.00000 0.00000 -0.15903 0.00000 0.00000 0.00000 0.30601 0.00000 0.00000 0.30601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.03941 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54478E+00 :EFG002: EFG = 0.30627 *10**21 V / m**2 V20 TOT/SRF= 0.26524 -0.00983 V22 TOT/SRF= 0.00784 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14530 0.00000 0.00000 -0.14530 0.00000 0.00000 0.00000 -0.16097 0.00000 0.00000 -0.16097 0.00000 0.00000 0.00000 0.30627 0.00000 0.00000 0.30627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.05117 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28540E+00 :EFG003: EFG = -0.97359 *10**21 V / m**2 V20 TOT/SRF= 0.42503 0.00274 V22 TOT/SRF= -0.72820 -0.00460 V22M TOT/SRF= -0.00058 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97359 -0.00058 0.00000 -0.97359 0.00000 0.00000 -0.00058 0.48281 0.00000 0.00000 0.48281 0.00000 0.00000 0.00000 0.49078 0.00000 0.00000 0.49078 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00819 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14755E+00 :EFG004: EFG = -11.08048 *10**21 V / m**2 V20 TOT/SRF= 4.79751 0.02575 V22 TOT/SRF= -8.31064 -0.04454 V22M TOT/SRF= 0.00017 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.08048 0.00017 0.00000 -11.08048 0.00000 0.00000 0.00017 5.54080 0.00000 0.00000 5.54080 0.00000 0.00000 0.00000 5.53969 0.00000 0.00000 5.53969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 177.875 -177.875 0.078 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2716271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2716271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2716287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2716287E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3915807E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3915807E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168143E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168143E-04 :DEN : DENSITY INTEGRALS = -24455.216608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29673 -0.29673 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61357 -0.61357 :VZERO:v0,v0c,v0x -1.07662 -0.29673 -0.77988 v5,v5c,v5x -1.07662 -0.29673 -0.77988 :VZERY:v0,v0c,v0x -1.42094 -0.61357 -0.80738 v5,v5c,v5x -1.42094 -0.61357 -0.80738 :VZERX:v0,v0c,v0x -0.45242 0.20489 -0.65731 v5,v5c,v5x -0.45242 0.20489 -0.65731 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0700 E(BOTTOM)= -2.130 E(TOP)= -2.010 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2959391 -3.2959239 -3.2952766 -3.2952629 -3.2899397 :EIG00006: -3.2899266 -3.2894362 -3.2894211 -3.2823485 -3.2817327 :EIG00011: -3.2817296 -3.2811701 -2.0588323 -2.0587504 -2.0587299 :EIG00016: -2.0586575 -2.0585618 -2.0585497 -2.0585356 -2.0585330 :EIG00021: -2.0585318 -2.0585292 -2.0584281 -2.0584253 -2.0580561 :EIG00026: -2.0580064 -2.0579288 -2.0578033 -2.0575563 -2.0574629 :EIG00031: -2.0574259 -2.0574038 -1.5161996 -1.5066843 -0.4585481 :EIG00036: -0.4580858 -0.4478327 -0.4105676 -0.4081731 -0.4081643 :EIG00041: -0.3388417 -0.2454922 -0.2255365 -0.2085755 0.1736185 :EIG00046: 0.1770472 0.2053719 0.2912911 0.3039822 0.3128220 :EIG00051: 0.3301129 0.3301278 0.3586067 0.3765017 0.3765192 :EIG00056: 0.3962658 0.4237184 0.4318233 0.4364995 0.4502881 :EIG00061: 0.4524492 0.4814895 0.5025776 0.5047072 0.5271092 :EIG00066: 0.5332962 0.5333566 0.5513240 0.5529773 0.5529777 :EIG00071: 0.5677105 0.5958986 0.6082198 0.6181514 0.7024023 :EIG00076: 0.7239311 0.7239400 0.7503960 0.7812085 0.8173109 :EIG00081: 0.8333003 0.8745042 0.9111146 0.9226970 0.9256195 :EIG00086: 0.9275003 0.9275166 0.9345532 0.9630094 0.9987373 :EIG00091: 1.0035404 1.0752085 1.0752135 1.0758225 1.1037829 :EIG00096: 1.1054005 1.1138404 1.1238705 1.1275902 1.1327610 :EIG00101: 1.1398952 1.1398984 1.1447953 1.1481957 1.1499839 :EIG00106: 1.1556141 1.1611224 1.2111570 1.2111737 1.2179728 :EIG00111: 1.2532547 1.2712911 1.3024618 1.3741636 1.3741692 :EIG00116: 1.4366895 1.4484590 1.4823005 1.5019559 1.5059034 :EIG00121: 1.5123393 1.5338026 1.5375235 1.5562039 1.5562121 :EIG00126: 1.5791742 1.6041738 1.6081050 1.6470960 1.6568847 :EIG00131: 1.7173552 1.7262874 1.7599412 1.8055668 1.8719267 :EIG00136: 1.8879031 1.9159131 1.9310113 1.9415651 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3654854 -3.3654854 -3.3639742 -3.3639742 -3.3639597 -3.3639597 -3.3622345 -3.3622345 -3.2581301 -3.2581301 -3.2558072 -3.2558072 -3.2558068 -3.2558068 -3.2525960 -3.2525960 -3.2482796 -3.2482796 -3.2475168 -3.2475168 -3.2475020 -3.2475020 -3.2474920 -3.2474920 -2.0904387 -2.0904387 -2.0904317 -2.0904317 -2.0904228 -2.0904228 -2.0904223 -2.0904223 -2.0902953 -2.0902953 -2.0902754 -2.0902754 -2.0902419 -2.0902419 -2.0901878 -2.0901878 -2.0372458 -2.0372458 -2.0372196 -2.0372196 -2.0372079 -2.0372079 -2.0372076 -2.0372076 -2.0368338 -2.0368338 -2.0368065 -2.0368065 -2.0368052 -2.0368052 -2.0367454 -2.0367454 -2.0365491 -2.0365491 -2.0365357 -2.0365357 -2.0365315 -2.0365315 -2.0364593 -2.0364593 -1.5161996 -1.5161996 -1.5066842 -1.5066842 -0.5368471 -0.5368471 -0.5160756 -0.5160756 -0.4158186 -0.4158186 -0.3936746 -0.3936746 -0.3783847 -0.3783847 -0.3601804 -0.3601804 -0.3388426 -0.3388426 -0.2454853 -0.2454853 -0.2255217 -0.2255217 -0.2052670 -0.2052670 0.1733583 0.1733583 0.1768598 0.1768598 0.2054736 0.2054736 0.2903814 0.2903814 0.3048848 0.3048848 0.3114250 0.3114250 0.3282209 0.3282209 0.3332094 0.3332094 0.3583441 0.3583441 0.3719111 0.3719111 0.3809140 0.3809140 0.3961994 0.3961994 0.4235579 0.4235579 0.4321715 0.4321715 0.4363388 0.4363388 0.4500354 0.4500354 0.4522717 0.4522717 0.4813204 0.4813204 0.5025840 0.5025840 0.5045961 0.5045961 0.5267644 0.5267644 0.5335614 0.5335614 0.5340796 0.5340796 0.5500041 0.5500041 0.5510961 0.5510961 0.5563899 0.5563899 0.5677983 0.5677983 0.5958372 0.5958372 0.6083561 0.6083561 0.6184670 0.6184670 0.7003962 0.7003962 0.7214931 0.7214931 0.7290944 0.7290944 0.7503974 0.7503974 0.7811546 0.7811546 0.8172327 0.8172327 0.8332046 0.8332046 0.8745247 0.8745247 0.9114258 0.9114258 0.9224585 0.9224585 0.9232864 0.9232864 0.9261028 0.9261028 0.9313284 0.9313284 0.9323777 0.9323777 0.9631011 0.9631011 0.9966106 0.9966106 1.0083472 1.0083472 1.0736798 1.0736798 1.0758977 1.0758977 1.0761388 1.0761388 1.1031736 1.1031736 1.1054540 1.1054540 1.1138343 1.1138343 1.1231546 1.1231546 1.1278373 1.1278373 1.1324901 1.1324901 1.1387444 1.1387444 1.1396259 1.1396259 1.1468326 1.1468326 1.1476854 1.1476854 1.1509384 1.1509384 1.1555472 1.1555472 1.1620047 1.1620047 1.2074087 1.2074087 1.2147300 1.2147300 1.2188826 1.2188826 1.2535981 1.2535981 1.2712087 1.2712087 1.3026543 1.3026543 1.3679863 1.3679863 1.3808204 1.3808204 1.4352459 1.4352459 1.4487717 1.4487717 1.4846400 1.4846400 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.496931 0.531961 1.00000000 :BAN00131: 131 0.497218 0.544045 1.00000000 :BAN00132: 132 0.497218 0.544045 1.00000000 :BAN00133: 133 0.501699 0.545598 1.00000000 :BAN00134: 134 0.501699 0.545598 1.00000000 :BAN00135: 135 0.501701 0.552631 0.94458158 :BAN00136: 136 0.501701 0.552631 0.94458150 :BAN00137: 137 0.542130 0.588506 0.05265317 :BAN00138: 138 0.542130 0.588506 0.05265303 :BAN00139: 139 0.545172 0.603748 0.00276537 :BAN00140: 140 0.545172 0.603748 0.00276535 :BAN00141: 141 0.566097 0.624999 0.00000000 :BAN00142: 142 0.566097 0.624999 0.00000000 :BAN00143: 143 0.590493 0.631085 0.00000000 :BAN00144: 144 0.590493 0.631085 0.00000000 :BAN00145: 145 0.600993 0.656898 0.00000000 Energy to separate low and high energystates: 0.12334 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54722 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.161965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3624 6.3824 6.3853 0.0252 2.1386 2.1386 2.1050 1.3326 1.1586 1.3415 1.2758 1.2768 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.2987 6.0553 -3.2549 0.0633 -0.2913 0.0061 -0.5020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2461 0.3272 0.3511 6.3220 0.4503 0.0191 0.3589 VXX VYY VZZ UP TO R :VZZ001: -0.24921 -0.30455 0.55376 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.161282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3624 6.3824 6.3845 0.0252 2.1386 2.1386 2.1050 1.3325 1.1585 1.3413 1.2757 1.2764 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0787 -0.2987 6.0553 -3.2549 0.0633 -0.2913 0.0061 -0.5020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2461 0.3272 0.3511 6.3213 0.4503 0.0191 0.3589 VXX VYY VZZ UP TO R :VZZ002: -0.25189 -0.30117 0.55306 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.775034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1995 1.541610.0200 0.0117 0.5168 0.5125 0.5123 2.0056 2.0052 2.0018 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1461 -0.2609 0.0135 -0.4378 9.9603 -2.0581 0.0004 -1.5932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0534 0.3130 1.5282 0.3166 0.0596 0.4415 0.0113 0.4729 QXX QXY QYY QZZ UP TO R :VZZ003: -0.93219 -0.00099 0.46204 0.47017 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.044544 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8869 4.9380 0.1969 0.0216 1.6565 1.6409 1.6408 0.0429 0.0397 0.0453 0.0451 0.0238 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5079 4.7584 -0.4271 0.0059 -0.2796 0.0010 -0.2852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0334 0.2760 0.1796 0.3185 0.1910 0.3773 0.0206 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -11.23463 0.00041 5.61422 5.62043 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999999 :SUM : SUM OF EIGENVALUES = -155.629777478 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.051442377 Ry :2S 001: 2S -58.984390339 Ry :2PP001: 2P* -50.786549996 Ry :2P 001: 2P -49.871334443 Ry :3S 001: 3S -5.751933513 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.051372851 Ry :2S 002: 2S -58.984344728 Ry :2PP002: 2P* -50.786501018 Ry :2P 002: 2P -49.871285757 Ry :3S 002: 3S -5.751915052 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 233.089 233.089 -0.043 0.000 :1S 003: 1S -858.624614859 Ry :2S 003: 2S -108.102615993 Ry :2PP003: 2P* -96.583329725 Ry :2P 003: 2P -93.901535234 Ry :3S 003: 3S -12.975108967 Ry :3PP003: 3P* -9.104601417 Ry :3P 003: 3P -8.734542099 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.474481589 Ry :2S 004: 2S -430.981006429 Ry :2PP004: 2P* -406.098879526 Ry :2P 004: 2P -378.077674542 Ry :3S 004: 3S -90.166526424 Ry :3PP004: 3P* -79.704051168 Ry :3P 004: 3P -74.290617170 Ry :3DD004: 3D* -55.867389760 Ry :3D 004: 3D -54.712104982 Ry :4S 004: 4S -16.879336930 Ry :4PP004: 4P* -13.075824340 Ry :4P 004: 4P -11.938337207 Ry :4DD004: 4D* -5.716992802 Ry :4D 004: 4D -5.523888861 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518484 0.000000 14798.232148 14803.750632 :RTO002: 2 5.518456 0.000000 14798.231453 14803.749909 :RTO003: 3 40.716893 0.000000 34820.897427 34861.614320 :RTO004: 4 272.449646 0.000000 320142.122249 320414.571895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1641951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1610042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1603206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7742079 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0421355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98795 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2127356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1550127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7694523 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0447066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0075851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0050285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0023358 :DIS : CHARGE DISTANCE ( 0.0080583 for atom 1 spin 1) 0.0056072 :BIG check (qbig,qrms,qtot) 0.269D-02 0.422D-02 0.561D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.51731 DISTAN 0.0070081 :CHARG: CLM CHARGE TOTAL 4.25619 DISTAN 0.0022767 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.159D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.4931 Expected 0.4736 Next 0.3576 All 0.4333 :INFO : Bounds 0.361D+00 0.200D+00 0.280D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.585 RED 0.493 PRED 0.474 NEXT 0.358 :INFO : DMIXM and Projections 0.200D+00 0.358D+00 :DIRP : |BROYD|= 0.306D-01 |PRATT|= 0.825D-02 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.477D-01 |PRATT|= 0.279D-01 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2057645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1546964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7712858 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0451486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 55.214 55.214 0.035 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.035 0.000 55.214 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.035000000 0.000000000 55.214000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE010: 10. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54563E+00 :EFG001: EFG = 0.41364 *10**21 V / m**2 V20 TOT/SRF= 0.35822 -0.00912 V22 TOT/SRF= 0.01347 0.00013 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19335 0.00000 0.00000 -0.19335 0.00000 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 0.41364 0.00000 0.00000 0.41364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.06514 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54564E+00 :EFG002: EFG = 0.41465 *10**21 V / m**2 V20 TOT/SRF= 0.35910 -0.00912 V22 TOT/SRF= 0.01360 0.00014 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19373 0.00000 0.00000 -0.19373 0.00000 0.00000 0.00000 -0.22092 0.00000 0.00000 -0.22092 0.00000 0.00000 0.00000 0.41465 0.00000 0.00000 0.41465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.06558 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28611E+00 :EFG003: EFG = -0.95744 *10**21 V / m**2 V20 TOT/SRF= 0.41823 0.00233 V22 TOT/SRF= -0.71597 -0.00387 V22M TOT/SRF= -0.00043 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95744 -0.00043 0.00000 -0.95744 0.00000 0.00000 -0.00043 0.47450 0.00000 0.00000 0.47450 0.00000 0.00000 0.00000 0.48294 0.00000 0.00000 0.48294 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00881 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14635E+00 :EFG004: EFG = -11.22129 *10**21 V / m**2 V20 TOT/SRF= 4.85955 0.02670 V22 TOT/SRF= -8.41563 -0.04619 V22M TOT/SRF= 0.00013 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.22129 0.00013 0.00000 -11.22129 0.00000 0.00000 0.00013 5.60997 0.00000 0.00000 5.60997 0.00000 0.00000 0.00000 5.61133 0.00000 0.00000 5.61133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 138.505 -138.505 0.019 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2723311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2723311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2723328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2723328E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3916495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3916495E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2216138E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2216138E-04 :DEN : DENSITY INTEGRALS = -24455.718116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29470 -0.29470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61345 -0.61345 :VZERO:v0,v0c,v0x -1.07277 -0.29470 -0.77807 v5,v5c,v5x -1.07277 -0.29470 -0.77807 :VZERY:v0,v0c,v0x -1.42070 -0.61345 -0.80725 v5,v5c,v5x -1.42070 -0.61345 -0.80725 :VZERX:v0,v0c,v0x -0.45138 0.20497 -0.65635 v5,v5c,v5x -0.45138 0.20497 -0.65635 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2941825 -3.2941365 -3.2935193 -3.2934749 -3.2881775 :EIG00006: -3.2881336 -3.2876735 -3.2876278 -3.2808604 -3.2802440 :EIG00011: -3.2802410 -3.2796809 -2.0550583 -2.0549759 -2.0549225 :EIG00016: -2.0548500 -2.0547874 -2.0547751 -2.0547612 -2.0547584 :EIG00021: -2.0547572 -2.0547544 -2.0546199 -2.0546170 -2.0542481 :EIG00026: -2.0541985 -2.0541206 -2.0539944 -2.0537924 -2.0536984 :EIG00031: -2.0536607 -2.0536392 -1.5174940 -1.5079793 -0.4599279 :EIG00036: -0.4594700 -0.4485053 -0.4114343 -0.4095811 -0.4095723 :EIG00041: -0.3378347 -0.2445001 -0.2243731 -0.2076603 0.1743962 :EIG00046: 0.1772313 0.2062754 0.2913843 0.3044904 0.3138749 :EIG00051: 0.3312434 0.3312711 0.3594251 0.3774638 0.3774820 :EIG00056: 0.3977944 0.4247378 0.4324681 0.4377283 0.4515366 :EIG00061: 0.4536082 0.4822948 0.5037376 0.5061047 0.5284155 :EIG00066: 0.5347779 0.5348158 0.5526357 0.5541896 0.5542076 :EIG00071: 0.5670156 0.5976164 0.6096228 0.6196594 0.7029813 :EIG00076: 0.7247131 0.7247329 0.7507017 0.7814666 0.8171064 :EIG00081: 0.8333088 0.8748174 0.9121527 0.9223209 0.9243364 :EIG00086: 0.9271891 0.9272083 0.9340795 0.9628458 0.9993531 :EIG00091: 1.0024448 1.0739629 1.0739691 1.0743972 1.1026944 :EIG00096: 1.1041322 1.1140364 1.1223483 1.1262116 1.1316868 :EIG00101: 1.1388178 1.1388210 1.1440808 1.1468629 1.1484820 :EIG00106: 1.1548270 1.1599449 1.2116082 1.2116289 1.2170801 :EIG00111: 1.2529960 1.2717745 1.3020563 1.3739376 1.3739429 :EIG00116: 1.4368484 1.4489764 1.4826228 1.5018575 1.5063265 :EIG00121: 1.5127630 1.5342077 1.5377526 1.5557871 1.5557981 :EIG00126: 1.5800287 1.6045627 1.6076110 1.6478818 1.6577592 :EIG00131: 1.7173833 1.7260371 1.7601039 1.8059434 1.8722462 :EIG00136: 1.8881375 1.9158273 1.9312184 1.9414445 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3637730 -3.3637730 -3.3622627 -3.3622627 -3.3622495 -3.3622495 -3.3605255 -3.3605255 -3.2563674 -3.2563674 -3.2540579 -3.2540579 -3.2540511 -3.2540511 -3.2508282 -3.2508282 -3.2467203 -3.2467203 -3.2459495 -3.2459495 -3.2459303 -3.2459303 -3.2459133 -3.2459133 -2.0866264 -2.0866264 -2.0866207 -2.0866207 -2.0866117 -2.0866117 -2.0866102 -2.0866102 -2.0865115 -2.0865115 -2.0864919 -2.0864919 -2.0864602 -2.0864602 -2.0864057 -2.0864057 -2.0334710 -2.0334710 -2.0334390 -2.0334390 -2.0334328 -2.0334328 -2.0334280 -2.0334280 -2.0330344 -2.0330344 -2.0330120 -2.0330120 -2.0330059 -2.0330059 -2.0329513 -2.0329513 -2.0327886 -2.0327886 -2.0327748 -2.0327748 -2.0327702 -2.0327702 -2.0326983 -2.0326983 -1.5174941 -1.5174941 -1.5079792 -1.5079792 -0.5381387 -0.5381387 -0.5172101 -0.5172101 -0.4171900 -0.4171900 -0.3945634 -0.3945634 -0.3793502 -0.3793502 -0.3615830 -0.3615830 -0.3378356 -0.3378356 -0.2444932 -0.2444932 -0.2243585 -0.2243585 -0.2044129 -0.2044129 0.1741358 0.1741358 0.1770446 0.1770446 0.2063763 0.2063763 0.2905065 0.2905065 0.3053623 0.3053623 0.3124773 0.3124773 0.3293500 0.3293500 0.3343540 0.3343540 0.3591618 0.3591618 0.3728751 0.3728751 0.3818791 0.3818791 0.3977247 0.3977247 0.4245795 0.4245795 0.4328203 0.4328203 0.4375661 0.4375661 0.4512828 0.4512828 0.4534304 0.4534304 0.4821247 0.4821247 0.5037438 0.5037438 0.5059937 0.5059937 0.5280789 0.5280789 0.5350415 0.5350415 0.5355280 0.5355280 0.5513533 0.5513533 0.5523192 0.5523192 0.5574934 0.5574934 0.5671805 0.5671805 0.5975541 0.5975541 0.6097583 0.6097583 0.6199748 0.6199748 0.7010174 0.7010174 0.7222539 0.7222539 0.7298650 0.7298650 0.7507029 0.7507029 0.7814124 0.7814124 0.8170286 0.8170286 0.8332132 0.8332132 0.8748376 0.8748376 0.9124646 0.9124646 0.9220815 0.9220815 0.9222612 0.9222612 0.9257829 0.9257829 0.9307710 0.9307710 0.9319180 0.9319180 0.9629368 0.9629368 0.9967029 0.9967029 1.0077509 1.0077509 1.0724268 1.0724268 1.0744757 1.0744757 1.0748996 1.0748996 1.1020775 1.1020775 1.1041894 1.1041894 1.1140303 1.1140303 1.1216984 1.1216984 1.1263979 1.1263979 1.1314070 1.1314070 1.1376984 1.1376984 1.1386176 1.1386176 1.1460267 1.1460267 1.1462868 1.1462868 1.1495244 1.1495244 1.1547625 1.1547625 1.1608169 1.1608169 1.2078749 1.2078749 1.2151683 1.2151683 1.2179949 1.2179949 1.2533408 1.2533408 1.2716876 1.2716876 1.3022502 1.3022502 1.3677188 1.3677188 1.3806331 1.3806331 1.4354140 1.4354140 1.4492893 1.4492893 1.4849521 1.4849521 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.498286 0.533436 1.00000000 :BAN00131: 131 0.498568 0.545368 1.00000000 :BAN00132: 132 0.498568 0.545368 1.00000000 :BAN00133: 133 0.502857 0.546987 1.00000000 :BAN00134: 134 0.502857 0.546987 1.00000000 :BAN00135: 135 0.502861 0.554303 0.94481891 :BAN00136: 136 0.502861 0.554303 0.94481884 :BAN00137: 137 0.543588 0.588774 0.05233416 :BAN00138: 138 0.543588 0.588774 0.05233404 :BAN00139: 139 0.546420 0.604510 0.00284704 :BAN00140: 140 0.546420 0.604510 0.00284701 :BAN00141: 141 0.567181 0.625269 0.00000000 :BAN00142: 142 0.567181 0.625269 0.00000000 :BAN00143: 143 0.591313 0.631553 0.00000000 :BAN00144: 144 0.591313 0.631553 0.00000000 :BAN00145: 145 0.600531 0.657563 0.00000000 Energy to separate low and high energystates: 0.12411 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54857 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.150850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3741 0.0252 2.1387 2.1387 2.1050 1.3304 1.1568 1.3372 1.2745 1.2750 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2533 0.0632 -0.2905 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2469 0.3275 0.3521 6.3109 0.4517 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ001: -0.21573 -0.25757 0.47330 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.151580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3748 0.0252 2.1387 2.1387 2.1050 1.3306 1.1568 1.3375 1.2746 1.2754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2533 0.0632 -0.2905 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2469 0.3275 0.3521 6.3117 0.4516 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ002: -0.21489 -0.25872 0.47360 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.774517 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1988 1.541910.0199 0.0117 0.5171 0.5125 0.5123 2.0056 2.0052 2.0018 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1457 -0.2599 0.0132 -0.4400 9.9603 -2.0543 0.0004 -1.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3137 1.5287 0.3174 0.0596 0.4431 0.0113 0.4742 QXX QXY QYY QZZ UP TO R :VZZ003: -0.94472 0.00120 0.46826 0.47646 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048556 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9390 0.1997 0.0219 1.6567 1.6411 1.6411 0.0435 0.0401 0.0457 0.0457 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5092 4.7592 -0.4283 0.0059 -0.2788 0.0010 -0.2851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2767 0.1796 0.3194 0.1935 0.3785 0.0209 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -11.25278 -0.00039 5.62324 5.62955 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.399220197 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.049852029 Ry :2S 001: 2S -58.982304437 Ry :2PP001: 2P* -50.784513868 Ry :2P 001: 2P -49.869293898 Ry :3S 001: 3S -5.750186496 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.049885311 Ry :2S 002: 2S -58.982338508 Ry :2PP002: 2P* -50.784548098 Ry :2P 002: 2P -49.869328108 Ry :3S 002: 3S -5.750206957 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 210.836 210.836 -0.011 0.000 :1S 003: 1S -858.618325462 Ry :2S 003: 2S -108.096707132 Ry :2PP003: 2P* -96.577335442 Ry :2P 003: 2P -93.895552314 Ry :3S 003: 3S -12.971094586 Ry :3PP003: 3P* -9.100623580 Ry :3P 003: 3P -8.730612861 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.477253833 Ry :2S 004: 2S -430.983531511 Ry :2PP004: 2P* -406.101451303 Ry :2P 004: 2P -378.080229715 Ry :3S 004: 3S -90.168636237 Ry :3PP004: 3P* -79.706182038 Ry :3P 004: 3P -74.292726768 Ry :3DD004: 3D* -55.869556224 Ry :3D 004: 3D -54.714264133 Ry :4S 004: 4S -16.881012202 Ry :4PP004: 4P* -13.077485933 Ry :4P 004: 4P -11.939979136 Ry :4DD004: 4D* -5.718595388 Ry :4D 004: 4D -5.525485146 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.516862 0.000000 14798.229448 14803.746309 :RTO002: 2 5.516855 0.000000 14798.229722 14803.746577 :RTO003: 3 40.676939 0.000000 34820.835288 34861.512227 :RTO004: 4 272.512263 0.000000 320142.193518 320414.705781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1998758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1498890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1506183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7736889 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0461480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2057645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1546964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7712858 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0451486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0025858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012483 :DIS : CHARGE DISTANCE ( 0.0035958 for atom 1 spin 1) 0.0026258 :BIG check (qbig,qrms,qtot) 0.120D-02 0.194D-02 0.263D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59620 DISTAN 0.0023253 :CHARG: CLM CHARGE TOTAL 4.25620 DISTAN 0.0010526 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.162D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4024 Expected 0.3576 Next 0.6382 All 0.4521 :INFO : Bounds 0.400D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 1.615 RED 0.402 PRED 0.358 NEXT 0.638 :INFO : DMIXM and Projections 0.157D+00 0.638D+00 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.219D-02 ANGLE= 47.0 DEGREES :DIRB : |BROYD|= 0.112D-01 |PRATT|= 0.989D-02 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2056193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1542134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7717956 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0451763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 72.331 72.331 0.008 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.008 0.000 72.331 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.008000000 0.000000000 72.331000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE011: 11. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54573E+00 :EFG001: EFG = 0.42030 *10**21 V / m**2 V20 TOT/SRF= 0.36399 -0.00910 V22 TOT/SRF= 0.01566 0.00013 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19449 0.00000 0.00000 -0.19449 0.00000 0.00000 0.00000 -0.22582 0.00000 0.00000 -0.22582 0.00000 0.00000 0.00000 0.42030 0.00000 0.00000 0.42030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.07454 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54574E+00 :EFG002: EFG = 0.42086 *10**21 V / m**2 V20 TOT/SRF= 0.36447 -0.00910 V22 TOT/SRF= 0.01563 0.00014 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19480 0.00000 0.00000 -0.19480 0.00000 0.00000 0.00000 -0.22606 0.00000 0.00000 -0.22606 0.00000 0.00000 0.00000 0.42086 0.00000 0.00000 0.42086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.07426 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28621E+00 :EFG003: EFG = -0.95527 *10**21 V / m**2 V20 TOT/SRF= 0.41728 0.00220 V22 TOT/SRF= -0.71436 -0.00366 V22M TOT/SRF= -0.00026 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95527 -0.00026 0.00000 -0.95527 0.00000 0.00000 -0.00026 0.47344 0.00000 0.00000 0.47344 0.00000 0.00000 0.00000 0.48183 0.00000 0.00000 0.48183 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00878 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14618E+00 :EFG004: EFG = -11.23642 *10**21 V / m**2 V20 TOT/SRF= 4.86660 0.02705 V22 TOT/SRF= -8.42669 -0.04681 V22M TOT/SRF= 0.00009 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.23642 0.00009 0.00000 -11.23642 0.00000 0.00000 0.00009 5.61695 0.00000 0.00000 5.61695 0.00000 0.00000 0.00000 5.61947 0.00000 0.00000 5.61947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 124.904 -124.904 0.002 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2722741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2722741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3903776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3903776E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2234327E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2234327E-04 :DEN : DENSITY INTEGRALS = -24455.666881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29458 -0.29458 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61336 -0.61336 :VZERO:v0,v0c,v0x -1.07254 -0.29458 -0.77795 v5,v5c,v5x -1.07254 -0.29458 -0.77795 :VZERY:v0,v0c,v0x -1.42063 -0.61336 -0.80728 v5,v5c,v5x -1.42063 -0.61336 -0.80728 :VZERX:v0,v0c,v0x -0.45137 0.20490 -0.65627 v5,v5c,v5x -0.45137 0.20490 -0.65627 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944527 -3.2943948 -3.2937898 -3.2937338 -3.2884500 :EIG00006: -3.2883941 -3.2879462 -3.2878888 -3.2811427 -3.2805269 :EIG00011: -3.2805236 -3.2799640 -2.0546218 -2.0545395 -2.0544779 :EIG00016: -2.0544054 -2.0543510 -2.0543386 -2.0543247 -2.0543219 :EIG00021: -2.0543209 -2.0543180 -2.0541751 -2.0541723 -2.0538022 :EIG00026: -2.0537527 -2.0536747 -2.0535484 -2.0533574 -2.0532634 :EIG00031: -2.0532255 -2.0532041 -1.5176886 -1.5081729 -0.4601695 :EIG00036: -0.4597127 -0.4485410 -0.4114886 -0.4098256 -0.4098173 :EIG00041: -0.3376695 -0.2443423 -0.2241817 -0.2074980 0.1744773 :EIG00046: 0.1771841 0.2063563 0.2913375 0.3045542 0.3138594 :EIG00051: 0.3312360 0.3312683 0.3594849 0.3775523 0.3775694 :EIG00056: 0.3976723 0.4246884 0.4325473 0.4375905 0.4513854 :EIG00061: 0.4534966 0.4821202 0.5035792 0.5059453 0.5282740 :EIG00066: 0.5345933 0.5346215 0.5524364 0.5540408 0.5540666 :EIG00071: 0.5668114 0.5974106 0.6094221 0.6194759 0.7029747 :EIG00076: 0.7246282 0.7246524 0.7507714 0.7813830 0.8170416 :EIG00081: 0.8332305 0.8747413 0.9121591 0.9222558 0.9240917 :EIG00086: 0.9271382 0.9271575 0.9339225 0.9628137 0.9993608 :EIG00091: 1.0022530 1.0737235 1.0737299 1.0741377 1.1024849 :EIG00096: 1.1039401 1.1140339 1.1220835 1.1259918 1.1315441 :EIG00101: 1.1386563 1.1386595 1.1439283 1.1466770 1.1482492 :EIG00106: 1.1546861 1.1597699 1.2116455 1.2116667 1.2169124 :EIG00111: 1.2528706 1.2718303 1.3019352 1.3738675 1.3738724 :EIG00116: 1.4368523 1.4490636 1.4826640 1.5018269 1.5063598 :EIG00121: 1.5128158 1.5342424 1.5378110 1.5556636 1.5556753 :EIG00126: 1.5800616 1.6045751 1.6074848 1.6479548 1.6578951 :EIG00131: 1.7173901 1.7259388 1.7601000 1.8059816 1.8723488 :EIG00136: 1.8881635 1.9157639 1.9312848 1.9413500 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3640481 -3.3640481 -3.3625384 -3.3625384 -3.3625255 -3.3625255 -3.3608023 -3.3608023 -3.2566293 -3.2566293 -3.2543225 -3.2543225 -3.2543133 -3.2543133 -3.2510922 -3.2510922 -3.2469953 -3.2469953 -3.2462214 -3.2462214 -3.2462065 -3.2462065 -3.2461894 -3.2461894 -2.0861831 -2.0861831 -2.0861779 -2.0861779 -2.0861690 -2.0861690 -2.0861669 -2.0861669 -2.0860751 -2.0860751 -2.0860557 -2.0860557 -2.0860245 -2.0860245 -2.0859700 -2.0859700 -2.0330325 -2.0330325 -2.0329991 -2.0329991 -2.0329942 -2.0329942 -2.0329884 -2.0329884 -2.0325891 -2.0325891 -2.0325678 -2.0325678 -2.0325607 -2.0325607 -2.0325073 -2.0325073 -2.0323530 -2.0323530 -2.0323391 -2.0323391 -2.0323344 -2.0323344 -2.0322626 -2.0322626 -1.5176886 -1.5176886 -1.5081728 -1.5081728 -0.5383441 -0.5383441 -0.5173682 -0.5173682 -0.4174306 -0.4174306 -0.3946775 -0.3946775 -0.3794423 -0.3794423 -0.3618270 -0.3618270 -0.3376704 -0.3376704 -0.2443355 -0.2443355 -0.2241671 -0.2241671 -0.2042594 -0.2042594 0.1742170 0.1742170 0.1769977 0.1769977 0.2064571 0.2064571 0.2904671 0.2904671 0.3054185 0.3054185 0.3124666 0.3124666 0.3293452 0.3293452 0.3343433 0.3343433 0.3592217 0.3592217 0.3729640 0.3729640 0.3819642 0.3819642 0.3976038 0.3976038 0.4245293 0.4245293 0.4328989 0.4328989 0.4374288 0.4374288 0.4511314 0.4511314 0.4533186 0.4533186 0.4819505 0.4819505 0.5035856 0.5035856 0.5058342 0.5058342 0.5279342 0.5279342 0.5348573 0.5348573 0.5353374 0.5353374 0.5511659 0.5511659 0.5521733 0.5521733 0.5573368 0.5573368 0.5669772 0.5669772 0.5973486 0.5973486 0.6095578 0.6095578 0.6197915 0.6197915 0.7010018 0.7010018 0.7221773 0.7221773 0.7297851 0.7297851 0.7507725 0.7507725 0.7813288 0.7813288 0.8169639 0.8169639 0.8331349 0.8331349 0.8747614 0.8747614 0.9124711 0.9124711 0.9220161 0.9220161 0.9220626 0.9220626 0.9257311 0.9257311 0.9306750 0.9306750 0.9317634 0.9317634 0.9629046 0.9629046 0.9966409 0.9966409 1.0076254 1.0076254 1.0721863 1.0721863 1.0742167 1.0742167 1.0746624 1.0746624 1.1018671 1.1018671 1.1039969 1.1039969 1.1140277 1.1140277 1.1214508 1.1214508 1.1261622 1.1261622 1.1312599 1.1312599 1.1375434 1.1375434 1.1384556 1.1384556 1.1458724 1.1458724 1.1460790 1.1460790 1.1493168 1.1493168 1.1546219 1.1546219 1.1606396 1.1606396 1.2079134 1.2079134 1.2152044 1.2152044 1.2178274 1.2178274 1.2532157 1.2532157 1.2717427 1.2717427 1.3021294 1.3021294 1.3676430 1.3676430 1.3805680 1.3805680 1.4354198 1.4354198 1.4493766 1.4493766 1.4849914 1.4849914 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.498114 0.533253 1.00000000 :BAN00131: 131 0.498401 0.545203 1.00000000 :BAN00132: 132 0.498401 0.545203 1.00000000 :BAN00133: 133 0.502686 0.546806 1.00000000 :BAN00134: 134 0.502686 0.546806 1.00000000 :BAN00135: 135 0.502687 0.554102 0.94471705 :BAN00136: 136 0.502687 0.554102 0.94471701 :BAN00137: 137 0.543408 0.588607 0.05242691 :BAN00138: 138 0.543408 0.588607 0.05242681 :BAN00139: 139 0.546258 0.604367 0.00285611 :BAN00140: 140 0.546258 0.604367 0.00285611 :BAN00141: 141 0.566977 0.625106 0.00000000 :BAN00142: 142 0.566977 0.625106 0.00000000 :BAN00143: 143 0.591183 0.631387 0.00000000 :BAN00144: 144 0.591183 0.631387 0.00000000 :BAN00145: 145 0.600307 0.657447 0.00000000 Energy to separate low and high energystates: 0.12419 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54841 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3766 0.0251 2.1386 2.1386 2.1050 1.3308 1.1572 1.3380 1.2749 1.2755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2975 6.0551 -3.2535 0.0632 -0.2904 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2469 0.3272 0.3521 6.3133 0.4515 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ001: -0.21970 -0.25574 0.47543 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.153108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3766 0.0251 2.1386 2.1386 2.1050 1.3308 1.1572 1.3380 1.2749 1.2755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2975 6.0551 -3.2535 0.0632 -0.2904 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2469 0.3272 0.3521 6.3133 0.4515 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ002: -0.21907 -0.25571 0.47478 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.773411 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.541110.0199 0.0117 0.5168 0.5121 0.5121 2.0056 2.0052 2.0016 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1456 -0.2597 0.0132 -0.4403 9.9603 -2.0539 0.0004 -1.5934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3137 1.5279 0.3174 0.0596 0.4430 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.94458 0.00009 0.46805 0.47653 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048650 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8873 4.9390 0.1997 0.0219 1.6567 1.6411 1.6411 0.0436 0.0401 0.0457 0.0457 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5094 4.7594 -0.4284 0.0059 -0.2787 0.0010 -0.2852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2767 0.1796 0.3194 0.1936 0.3784 0.0209 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -11.26747 -0.00003 5.63076 5.63670 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.392603250 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.051098961 Ry :2S 001: 2S -58.983124450 Ry :2PP001: 2P* -50.785394859 Ry :2P 001: 2P -49.870169500 Ry :3S 001: 3S -5.750484381 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.051100913 Ry :2S 002: 2S -58.983128044 Ry :2PP002: 2P* -50.785398312 Ry :2P 002: 2P -49.870172962 Ry :3S 002: 3S -5.750485583 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 202.672 202.672 -0.001 0.000 :1S 003: 1S -858.618373776 Ry :2S 003: 2S -108.096551868 Ry :2PP003: 2P* -96.577217855 Ry :2P 003: 2P -93.895429880 Ry :3S 003: 3S -12.970629456 Ry :3PP003: 3P* -9.100164868 Ry :3P 003: 3P -8.730152366 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.477847575 Ry :2S 004: 2S -430.984083114 Ry :2PP004: 2P* -406.102013989 Ry :2P 004: 2P -378.080788739 Ry :3S 004: 3S -90.169066197 Ry :3PP004: 3P* -79.706618220 Ry :3P 004: 3P -74.293156516 Ry :3DD004: 3D* -55.870004532 Ry :3D 004: 3D -54.714710219 Ry :4S 004: 4S -16.881303759 Ry :4PP004: 4P* -13.077773282 Ry :4P 004: 4P -11.940260319 Ry :4DD004: 4D* -5.718865596 Ry :4D 004: 4D -5.525753484 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.516588 0.000000 14798.243051 14803.759639 :RTO002: 2 5.516574 0.000000 14798.243084 14803.759658 :RTO003: 3 40.667977 0.000000 34820.843610 34861.511587 :RTO004: 4 272.517749 0.000000 320142.212545 320414.730294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1965757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1521470 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7725844 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0462421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2056193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1542134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7717956 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0451763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018397 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015475 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0011158 :DIS : CHARGE DISTANCE ( 0.0018397 for atom 2 spin 1) 0.0015770 :BIG check (qbig,qrms,qtot) 0.613D-03 0.113D-02 0.158D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59736 DISTAN 0.0021882 :CHARG: CLM CHARGE TOTAL 4.25618 DISTAN 0.0005374 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.163D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.7570 Expected 0.6382 Next 0.1896 All 0.5400 :INFO : Bounds 0.290D+00 0.200D+00 0.527D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.627 RED 0.757 PRED 0.638 NEXT 0.190 :INFO : DMIXM and Projections 0.200D+00 0.190D+00 :DIRP : |BROYD|= 0.128D-01 |PRATT|= 0.264D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.268D-01 |PRATT|= 0.682D-02 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2059438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1533539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7722166 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 77.768 77.768 0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.001 0.000 77.768 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.001000000 0.000000000 77.768000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE012: 12. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54552E+00 :EFG001: EFG = 0.45060 *10**21 V / m**2 V20 TOT/SRF= 0.39023 -0.00945 V22 TOT/SRF= 0.01871 0.00013 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20659 0.00000 0.00000 -0.20659 0.00000 0.00000 0.00000 -0.24401 0.00000 0.00000 -0.24401 0.00000 0.00000 0.00000 0.45060 0.00000 0.00000 0.45060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.08305 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54552E+00 :EFG002: EFG = 0.45007 *10**21 V / m**2 V20 TOT/SRF= 0.38977 -0.00945 V22 TOT/SRF= 0.01851 0.00013 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20653 0.00000 0.00000 -0.20653 0.00000 0.00000 0.00000 -0.24354 0.00000 0.00000 -0.24354 0.00000 0.00000 0.00000 0.45007 0.00000 0.00000 0.45007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.08224 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28619E+00 :EFG003: EFG = -0.95298 *10**21 V / m**2 V20 TOT/SRF= 0.41633 0.00200 V22 TOT/SRF= -0.71261 -0.00332 V22M TOT/SRF= 0.00010 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95298 0.00010 0.00000 -0.95298 0.00000 0.00000 0.00010 0.47225 0.00000 0.00000 0.47225 0.00000 0.00000 0.00000 0.48074 0.00000 0.00000 0.48074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00891 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14621E+00 :EFG004: EFG = -11.33015 *10**21 V / m**2 V20 TOT/SRF= 4.90832 0.02761 V22 TOT/SRF= -8.49633 -0.04778 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.33015 -0.00001 0.00000 -11.33015 0.00000 0.00000 -0.00001 5.66251 0.00000 0.00000 5.66251 0.00000 0.00000 0.00000 5.66764 0.00000 0.00000 5.66764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.983 -110.983 -0.035 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2722127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2722127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2722123E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3882333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3882333E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2294362E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2294362E-04 :DEN : DENSITY INTEGRALS = -24455.613104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29446 -0.29446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07156 -0.29446 -0.77709 v5,v5c,v5x -1.07156 -0.29446 -0.77709 :VZERY:v0,v0c,v0x -1.42051 -0.61324 -0.80727 v5,v5c,v5x -1.42051 -0.61324 -0.80727 :VZERX:v0,v0c,v0x -0.45094 0.20490 -0.65583 v5,v5c,v5x -0.45094 0.20490 -0.65583 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946268 -3.2945505 -3.2939639 -3.2938894 -3.2886241 :EIG00006: -3.2885497 -3.2881203 -3.2880444 -3.2813385 -3.2807227 :EIG00011: -3.2807195 -3.2801599 -2.0543396 -2.0542576 -2.0541840 :EIG00016: -2.0541114 -2.0540691 -2.0540563 -2.0540425 -2.0540396 :EIG00021: -2.0540390 -2.0540361 -2.0538811 -2.0538782 -2.0535064 :EIG00026: -2.0534571 -2.0533789 -2.0532526 -2.0530770 -2.0529829 :EIG00031: -2.0529448 -2.0529236 -1.5175939 -1.5080746 -0.4601955 :EIG00036: -0.4597400 -0.4483136 -0.4112238 -0.4098439 -0.4098368 :EIG00041: -0.3376298 -0.2442862 -0.2241075 -0.2073898 0.1744561 :EIG00046: 0.1770589 0.2063162 0.2912145 0.3045844 0.3137702 :EIG00051: 0.3311731 0.3312129 0.3594832 0.3775476 0.3775620 :EIG00056: 0.3975163 0.4246065 0.4324944 0.4374432 0.4512304 :EIG00061: 0.4533840 0.4819717 0.5034374 0.5057964 0.5281419 :EIG00066: 0.5344458 0.5344574 0.5522750 0.5539172 0.5539564 :EIG00071: 0.5667230 0.5972669 0.6092711 0.6193327 0.7029226 :EIG00076: 0.7245735 0.7246050 0.7508358 0.7813880 0.8171065 :EIG00081: 0.8332161 0.8746796 0.9121614 0.9222632 0.9239930 :EIG00086: 0.9271691 0.9271876 0.9338485 0.9628747 0.9994006 :EIG00091: 1.0022616 1.0737153 1.0737219 1.0740416 1.1024901 :EIG00096: 1.1040376 1.1139962 1.1221019 1.1260793 1.1317095 :EIG00101: 1.1387564 1.1387591 1.1439511 1.1468361 1.1483518 :EIG00106: 1.1546906 1.1599066 1.2116385 1.2116592 1.2169296 :EIG00111: 1.2527490 1.2718807 1.3018370 1.3738245 1.3738282 :EIG00116: 1.4368836 1.4491362 1.4826527 1.5018439 1.5063539 :EIG00121: 1.5127848 1.5342803 1.5378710 1.5556247 1.5556372 :EIG00126: 1.5800448 1.6045290 1.6074555 1.6479269 1.6578789 :EIG00131: 1.7174238 1.7259202 1.7601319 1.8059114 1.8724584 :EIG00136: 1.8881234 1.9157687 1.9313425 1.9412131 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3642232 -3.3642232 -3.3627134 -3.3627134 -3.3627013 -3.3627013 -3.3609780 -3.3609780 -3.2567936 -3.2567936 -3.2544900 -3.2544900 -3.2544770 -3.2544770 -3.2512564 -3.2512564 -3.2471817 -3.2471817 -3.2464075 -3.2464075 -3.2463934 -3.2463934 -3.2463711 -3.2463711 -2.0858923 -2.0858923 -2.0858879 -2.0858879 -2.0858792 -2.0858792 -2.0858760 -2.0858760 -2.0857940 -2.0857940 -2.0857746 -2.0857746 -2.0857444 -2.0857444 -2.0856898 -2.0856898 -2.0327466 -2.0327466 -2.0327115 -2.0327115 -2.0327084 -2.0327084 -2.0327011 -2.0327011 -2.0322936 -2.0322936 -2.0322738 -2.0322738 -2.0322652 -2.0322652 -2.0322136 -2.0322136 -2.0320710 -2.0320710 -2.0320570 -2.0320570 -2.0320523 -2.0320523 -2.0319805 -2.0319805 -1.5175939 -1.5175939 -1.5080745 -1.5080745 -0.5383043 -0.5383043 -0.5172661 -0.5172661 -0.4174603 -0.4174603 -0.3945703 -0.3945703 -0.3792412 -0.3792412 -0.3618485 -0.3618485 -0.3376307 -0.3376307 -0.2442793 -0.2442793 -0.2240929 -0.2240929 -0.2041492 -0.2041492 0.1741960 0.1741960 0.1768727 0.1768727 0.2064171 0.2064171 0.2903536 0.2903536 0.3054391 0.3054391 0.3123824 0.3123824 0.3292847 0.3292847 0.3342804 0.3342804 0.3592199 0.3592199 0.3729598 0.3729598 0.3819551 0.3819551 0.3974487 0.3974487 0.4244468 0.4244468 0.4328457 0.4328457 0.4372821 0.4372821 0.4509766 0.4509766 0.4532059 0.4532059 0.4818024 0.4818024 0.5034438 0.5034438 0.5056852 0.5056852 0.5278001 0.5278001 0.5347099 0.5347099 0.5351755 0.5351755 0.5510113 0.5510113 0.5520560 0.5520560 0.5572163 0.5572163 0.5668856 0.5668856 0.5972051 0.5972051 0.6094068 0.6094068 0.6196484 0.6196484 0.7009483 0.7009483 0.7221254 0.7221254 0.7297363 0.7297363 0.7508370 0.7508370 0.7813339 0.7813339 0.8170287 0.8170287 0.8331204 0.8331204 0.8746997 0.8746997 0.9124732 0.9124732 0.9219940 0.9219940 0.9220236 0.9220236 0.9257643 0.9257643 0.9306729 0.9306729 0.9316917 0.9316917 0.9629653 0.9629653 0.9966650 0.9966650 1.0076493 1.0076493 1.0721787 1.0721787 1.0741208 1.0741208 1.0746565 1.0746565 1.1018726 1.1018726 1.1040923 1.1040923 1.1139901 1.1139901 1.1214911 1.1214911 1.1262292 1.1262292 1.1314172 1.1314172 1.1376469 1.1376469 1.1385402 1.1385402 1.1459142 1.1459142 1.1462082 1.1462082 1.1494498 1.1494498 1.1546264 1.1546264 1.1607736 1.1607736 1.2079029 1.2079029 1.2151998 1.2151998 1.2178434 1.2178434 1.2530944 1.2530944 1.2717925 1.2717925 1.3020315 1.3020315 1.3676026 1.3676026 1.3805218 1.3805218 1.4354500 1.4354500 1.4494493 1.4494493 1.4849811 1.4849811 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.497941 0.533106 1.00000000 :BAN00131: 131 0.498230 0.545057 1.00000000 :BAN00132: 132 0.498230 0.545057 1.00000000 :BAN00133: 133 0.502526 0.546645 1.00000000 :BAN00134: 134 0.502526 0.546645 1.00000000 :BAN00135: 135 0.502528 0.553925 0.94469091 :BAN00136: 136 0.502528 0.553925 0.94469081 :BAN00137: 137 0.543254 0.588492 0.05245427 :BAN00138: 138 0.543254 0.588492 0.05245415 :BAN00139: 139 0.546123 0.604251 0.00285496 :BAN00140: 140 0.546123 0.604251 0.00285490 :BAN00141: 141 0.566886 0.625012 0.00000000 :BAN00142: 142 0.566886 0.625012 0.00000000 :BAN00143: 143 0.591109 0.631288 0.00000000 :BAN00144: 144 0.591109 0.631288 0.00000000 :BAN00145: 145 0.600197 0.657364 0.00000000 Energy to separate low and high energystates: 0.12417 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54826 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3779 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2468 0.3272 0.3520 6.3149 0.4514 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ001: -0.22204 -0.24909 0.47114 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.154376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3777 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2468 0.3272 0.3520 6.3145 0.4514 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ002: -0.22214 -0.24889 0.47102 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.772658 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540510.0198 0.0117 0.5166 0.5121 0.5119 2.0056 2.0052 2.0016 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1454 -0.2596 0.0132 -0.4403 9.9603 -2.0536 0.0004 -1.5924 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3136 1.5272 0.3173 0.0596 0.4429 0.0113 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -0.95177 -0.00054 0.47124 0.48052 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048322 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9389 0.1994 0.0219 1.6567 1.6411 1.6411 0.0436 0.0401 0.0457 0.0455 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5093 4.7592 -0.4284 0.0059 -0.2789 0.0010 -0.2855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2767 0.1796 0.3193 0.1935 0.3783 0.0209 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.28274 0.00016 5.63850 5.64423 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -155.388258699 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052419505 Ry :2S 001: 2S -58.983711463 Ry :2PP001: 2P* -50.786076928 Ry :2P 001: 2P -49.870843206 Ry :3S 001: 3S -5.750657074 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052402725 Ry :2S 002: 2S -58.983695001 Ry :2PP002: 2P* -50.786060302 Ry :2P 002: 2P -49.870826597 Ry :3S 002: 3S -5.750647527 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.771 193.771 0.019 0.000 :1S 003: 1S -858.619390291 Ry :2S 003: 2S -108.097060272 Ry :2PP003: 2P* -96.577819911 Ry :2P 003: 2P -93.896019829 Ry :3S 003: 3S -12.970311835 Ry :3PP003: 3P* -9.099858018 Ry :3P 003: 3P -8.729838185 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478229664 Ry :2S 004: 2S -430.984394963 Ry :2PP004: 2P* -406.102342027 Ry :2P 004: 2P -378.081111191 Ry :3S 004: 3S -90.169196647 Ry :3PP004: 3P* -79.706757904 Ry :3P 004: 3P -74.293286619 Ry :3DD004: 3D* -55.870162234 Ry :3D 004: 3D -54.714864627 Ry :4S 004: 4S -16.881245115 Ry :4PP004: 4P* -13.077710442 Ry :4P 004: 4P -11.940190700 Ry :4DD004: 4D* -5.718786071 Ry :4D 004: 4D -5.525672090 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518019 0.000000 14798.256665 14803.774685 :RTO002: 2 5.518027 0.000000 14798.256520 14803.774547 :RTO003: 3 40.659791 0.000000 34820.867218 34861.527009 :RTO004: 4 272.509802 0.000000 320142.239485 320414.749287 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1944671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7718312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0459137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2059438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1533539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7722166 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004509 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001873 :DIS : CHARGE DISTANCE ( 0.0004739 for atom 1 spin 1) 0.0003808 :BIG check (qbig,qrms,qtot) 0.158D-03 0.280D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62728 DISTAN 0.0002328 :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.0001110 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.180D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.1643 Expected 0.1896 Next 0.6330 All 0.1926 :INFO : Bounds 0.400D+00 0.200D+00 0.158D+00 0.158D+00 :DIRM : MEMORY 8/8 RESCALE 1.800 RED 0.164 PRED 0.190 NEXT 0.633 :INFO : DMIXM and Projections 0.158D+00 0.633D+00 :DIRP : |BROYD|= 0.489D-03 |PRATT|= 0.246D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.195D-02 |PRATT|= 0.105D-02 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2061818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1533665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0459087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.788 82.788 -0.016 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.016 0.000 82.788 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.016000000 0.000000000 82.788000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE013: 13. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54550E+00 :EFG001: EFG = 0.44849 *10**21 V / m**2 V20 TOT/SRF= 0.38841 -0.00944 V22 TOT/SRF= 0.01727 0.00013 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20698 0.00000 0.00000 -0.20698 0.00000 0.00000 0.00000 -0.24152 0.00000 0.00000 -0.24152 0.00000 0.00000 0.00000 0.44849 0.00000 0.00000 0.44849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.07702 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54550E+00 :EFG002: EFG = 0.44821 *10**21 V / m**2 V20 TOT/SRF= 0.38816 -0.00944 V22 TOT/SRF= 0.01720 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20691 0.00000 0.00000 -0.20691 0.00000 0.00000 0.00000 -0.24130 0.00000 0.00000 -0.24130 0.00000 0.00000 0.00000 0.44821 0.00000 0.00000 0.44821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.07674 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28616E+00 :EFG003: EFG = -0.95479 *10**21 V / m**2 V20 TOT/SRF= 0.41722 0.00203 V22 TOT/SRF= -0.71390 -0.00338 V22M TOT/SRF= 0.00007 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95479 0.00007 0.00000 -0.95479 0.00000 0.00000 0.00007 0.47302 0.00000 0.00000 0.47302 0.00000 0.00000 0.00000 0.48177 0.00000 0.00000 0.48177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00917 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14623E+00 :EFG004: EFG = -11.33792 *10**21 V / m**2 V20 TOT/SRF= 4.91179 0.02759 V22 TOT/SRF= -8.50210 -0.04774 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.33792 -0.00002 0.00000 -11.33792 0.00000 0.00000 -0.00002 5.66627 0.00000 0.00000 5.66627 0.00000 0.00000 0.00000 5.67164 0.00000 0.00000 5.67164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.695 -110.695 -0.007 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2721619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2721619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2721616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2721616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880943E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2299193E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2299193E-04 :DEN : DENSITY INTEGRALS = -24455.607499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29446 -0.29446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07154 -0.29446 -0.77708 v5,v5c,v5x -1.07154 -0.29446 -0.77708 :VZERY:v0,v0c,v0x -1.42051 -0.61324 -0.80727 v5,v5c,v5x -1.42051 -0.61324 -0.80727 :VZERX:v0,v0c,v0x -0.45092 0.20490 -0.65582 v5,v5c,v5x -0.45092 0.20490 -0.65582 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946462 -3.2945766 -3.2939834 -3.2939156 -3.2886436 :EIG00006: -3.2885759 -3.2881399 -3.2880706 -3.2813571 -3.2807414 :EIG00011: -3.2807380 -3.2801786 -2.0543675 -2.0542854 -2.0542152 :EIG00016: -2.0541426 -2.0540969 -2.0540841 -2.0540704 -2.0540674 :EIG00021: -2.0540668 -2.0540639 -2.0539123 -2.0539094 -2.0535375 :EIG00026: -2.0534881 -2.0534100 -2.0532837 -2.0531036 -2.0530095 :EIG00031: -2.0529715 -2.0529502 -1.5175748 -1.5080555 -0.4601715 :EIG00036: -0.4597158 -0.4483098 -0.4112164 -0.4098197 -0.4098126 :EIG00041: -0.3376554 -0.2443126 -0.2241370 -0.2074150 0.1744358 :EIG00046: 0.1770540 0.2062951 0.2912101 0.3045659 0.3137536 :EIG00051: 0.3311519 0.3311894 0.3594603 0.3775229 0.3775374 :EIG00056: 0.3974977 0.4245943 0.4324804 0.4374251 0.4512151 :EIG00061: 0.4533669 0.4819608 0.5034196 0.5057774 0.5281230 :EIG00066: 0.5344251 0.5344409 0.5522585 0.5539029 0.5539388 :EIG00071: 0.5667373 0.5972469 0.6092554 0.6193113 0.7029093 :EIG00076: 0.7245583 0.7245878 0.7508301 0.7813851 0.8171096 :EIG00081: 0.8332140 0.8746713 0.9121445 0.9222685 0.9240149 :EIG00086: 0.9271718 0.9271898 0.9338579 0.9628727 0.9993890 :EIG00091: 1.0022809 1.0737342 1.0737406 1.0740656 1.1025061 :EIG00096: 1.1040537 1.1139863 1.1221250 1.1260981 1.1317192 :EIG00101: 1.1387688 1.1387716 1.1439587 1.1468514 1.1483712 :EIG00106: 1.1547000 1.1599192 1.2116261 1.2116460 1.2169400 :EIG00111: 1.2527528 1.2718667 1.3018425 1.3738250 1.3738288 :EIG00116: 1.4368783 1.4491274 1.4826437 1.5018431 1.5063413 :EIG00121: 1.5127757 1.5342673 1.5378570 1.5556287 1.5556408 :EIG00126: 1.5800243 1.6045140 1.6074588 1.6479036 1.6578627 :EIG00131: 1.7174162 1.7259197 1.7601223 1.8059044 1.8724496 :EIG00136: 1.8881192 1.9157692 1.9313338 1.9412145 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3642452 -3.3642452 -3.3627356 -3.3627356 -3.3627232 -3.3627232 -3.3610000 -3.3610000 -3.2568161 -3.2568161 -3.2545117 -3.2545117 -3.2545001 -3.2545001 -3.2512791 -3.2512791 -3.2472012 -3.2472012 -3.2464266 -3.2464266 -3.2464124 -3.2464124 -3.2463924 -3.2463924 -2.0859227 -2.0859227 -2.0859181 -2.0859181 -2.0859092 -2.0859092 -2.0859064 -2.0859064 -2.0858216 -2.0858216 -2.0858022 -2.0858022 -2.0857718 -2.0857718 -2.0857172 -2.0857172 -2.0327753 -2.0327753 -2.0327406 -2.0327406 -2.0327370 -2.0327370 -2.0327301 -2.0327301 -2.0323246 -2.0323246 -2.0323044 -2.0323044 -2.0322962 -2.0322962 -2.0322441 -2.0322441 -2.0320981 -2.0320981 -2.0320841 -2.0320841 -2.0320794 -2.0320794 -2.0320076 -2.0320076 -1.5175748 -1.5175748 -1.5080554 -1.5080554 -0.5382835 -0.5382835 -0.5172501 -0.5172501 -0.4174363 -0.4174363 -0.3945595 -0.3945595 -0.3792304 -0.3792304 -0.3618244 -0.3618244 -0.3376562 -0.3376562 -0.2443058 -0.2443058 -0.2241224 -0.2241224 -0.2041732 -0.2041732 0.1741756 0.1741756 0.1768678 0.1768678 0.2063960 0.2063960 0.2903482 0.2903482 0.3054215 0.3054215 0.3123653 0.3123653 0.3292628 0.3292628 0.3342582 0.3342582 0.3591970 0.3591970 0.3729350 0.3729350 0.3819306 0.3819306 0.3974300 0.3974300 0.4244346 0.4244346 0.4328315 0.4328315 0.4372641 0.4372641 0.4509613 0.4509613 0.4531889 0.4531889 0.4817915 0.4817915 0.5034261 0.5034261 0.5056663 0.5056663 0.5277814 0.5277814 0.5346893 0.5346893 0.5351589 0.5351589 0.5509939 0.5509939 0.5520401 0.5520401 0.5572029 0.5572029 0.5668984 0.5668984 0.5971851 0.5971851 0.6093911 0.6093911 0.6196270 0.6196270 0.7009345 0.7009345 0.7221097 0.7221097 0.7297202 0.7297202 0.7508313 0.7508313 0.7813310 0.7813310 0.8170319 0.8170319 0.8331183 0.8331183 0.8746914 0.8746914 0.9124563 0.9124563 0.9220114 0.9220114 0.9220288 0.9220288 0.9257669 0.9257669 0.9306797 0.9306797 0.9317009 0.9317009 0.9629634 0.9629634 0.9966641 0.9966641 1.0076582 1.0076582 1.0721976 1.0721976 1.0741448 1.0741448 1.0746751 1.0746751 1.1018886 1.1018886 1.1041083 1.1041083 1.1139802 1.1139802 1.1215125 1.1215125 1.1262496 1.1262496 1.1314273 1.1314273 1.1376587 1.1376587 1.1385516 1.1385516 1.1459230 1.1459230 1.1462256 1.1462256 1.1494667 1.1494667 1.1546358 1.1546358 1.1607865 1.1607865 1.2078900 1.2078900 1.2151871 1.2151871 1.2178537 1.2178537 1.2530981 1.2530981 1.2717786 1.2717786 1.3020370 1.3020370 1.3676038 1.3676038 1.3805217 1.3805217 1.4354446 1.4354446 1.4494405 1.4494405 1.4849722 1.4849722 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.497923 0.533086 1.00000000 :BAN00131: 131 0.498212 0.545038 1.00000000 :BAN00132: 132 0.498212 0.545038 1.00000000 :BAN00133: 133 0.502511 0.546625 1.00000000 :BAN00134: 134 0.502511 0.546625 1.00000000 :BAN00135: 135 0.502511 0.553902 0.94469416 :BAN00136: 136 0.502511 0.553902 0.94469413 :BAN00137: 137 0.543235 0.588489 0.05245347 :BAN00138: 138 0.543235 0.588489 0.05245339 :BAN00139: 139 0.546106 0.604239 0.00285243 :BAN00140: 140 0.546106 0.604239 0.00285242 :BAN00141: 141 0.566898 0.625009 0.00000000 :BAN00142: 142 0.566898 0.625009 0.00000000 :BAN00143: 143 0.591096 0.631282 0.00000000 :BAN00144: 144 0.591096 0.631282 0.00000000 :BAN00145: 145 0.600209 0.657353 0.00000000 Energy to separate low and high energystates: 0.12415 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54824 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3779 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2468 0.3272 0.3520 6.3147 0.4513 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ001: -0.22131 -0.25086 0.47216 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.154633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3779 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2468 0.3272 0.3520 6.3148 0.4513 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ002: -0.22142 -0.25112 0.47254 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.772713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540510.0198 0.0117 0.5166 0.5121 0.5119 2.0056 2.0052 2.0016 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1454 -0.2597 0.0132 -0.4403 9.9603 -2.0536 0.0004 -1.5923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3136 1.5273 0.3173 0.0596 0.4429 0.0113 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -0.95093 0.00000 0.47090 0.48004 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048260 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9389 0.1993 0.0219 1.6567 1.6411 1.6411 0.0435 0.0401 0.0457 0.0454 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5093 4.7592 -0.4283 0.0059 -0.2789 0.0010 -0.2855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2767 0.1796 0.3193 0.1934 0.3783 0.0209 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.28436 0.00000 5.63926 5.64511 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.390694708 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052541612 Ry :2S 001: 2S -58.983789871 Ry :2PP001: 2P* -50.786162031 Ry :2P 001: 2P -49.870927719 Ry :3S 001: 3S -5.750674274 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052543898 Ry :2S 002: 2S -58.983790721 Ry :2PP002: 2P* -50.786163061 Ry :2P 002: 2P -49.870928733 Ry :3S 002: 3S -5.750674623 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.509 193.509 0.003 0.000 :1S 003: 1S -858.619405153 Ry :2S 003: 2S -108.097081806 Ry :2PP003: 2P* -96.577840540 Ry :2P 003: 2P -93.896040576 Ry :3S 003: 3S -12.970339002 Ry :3PP003: 3P* -9.099885512 Ry :3P 003: 3P -8.729865903 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478177005 Ry :2S 004: 2S -430.984352661 Ry :2PP004: 2P* -406.102297717 Ry :2P 004: 2P -378.081067574 Ry :3S 004: 3S -90.169168389 Ry :3PP004: 3P* -79.706728978 Ry :3P 004: 3P -74.293258267 Ry :3DD004: 3D* -55.870132303 Ry :3D 004: 3D -54.714834914 Ry :4S 004: 4S -16.881224757 Ry :4PP004: 4P* -13.077690202 Ry :4P 004: 4P -11.940170718 Ry :4DD004: 4D* -5.718766403 Ry :4D 004: 4D -5.525652489 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518020 0.000000 14798.257979 14803.775999 :RTO002: 2 5.518026 0.000000 14798.257999 14803.776025 :RTO003: 3 40.660521 0.000000 34820.866833 34861.527353 :RTO004: 4 272.508967 0.000000 320142.237546 320414.746513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1940519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536716 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7718854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2061818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1533665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0459087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001278 :DIS : CHARGE DISTANCE ( 0.0003091 for atom 2 spin 1) 0.0002616 :BIG check (qbig,qrms,qtot) 0.103D-03 0.191D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62708 DISTAN 0.0001472 :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.0000755 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.203D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.6567 Expected 0.6330 Next 0.2023 All 0.6769 :INFO : Bounds 0.233D+00 0.200D+00 0.494D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.030 RED 0.657 PRED 0.633 NEXT 0.202 :INFO : DMIXM and Projections 0.200D+00 0.202D+00 :DIRP : |BROYD|= 0.697D-03 |PRATT|= 0.222D-03 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.249D-02 |PRATT|= 0.910D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2064175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720153 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.814 82.814 -0.004 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.004 0.000 82.814 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.004000000 0.000000000 82.814000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54549E+00 :EFG001: EFG = 0.44551 *10**21 V / m**2 V20 TOT/SRF= 0.38582 -0.00939 V22 TOT/SRF= 0.01551 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20724 0.00000 0.00000 -0.20724 0.00000 0.00000 0.00000 -0.23827 0.00000 0.00000 -0.23827 0.00000 0.00000 0.00000 0.44551 0.00000 0.00000 0.44551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.06964 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54549E+00 :EFG002: EFG = 0.44561 *10**21 V / m**2 V20 TOT/SRF= 0.38591 -0.00939 V22 TOT/SRF= 0.01559 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20721 0.00000 0.00000 -0.20721 0.00000 0.00000 0.00000 -0.23840 0.00000 0.00000 -0.23840 0.00000 0.00000 0.00000 0.44561 0.00000 0.00000 0.44561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.06998 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28612E+00 :EFG003: EFG = -0.95739 *10**21 V / m**2 V20 TOT/SRF= 0.41851 0.00209 V22 TOT/SRF= -0.71577 -0.00347 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95739 0.00001 0.00000 -0.95739 0.00000 0.00000 0.00001 0.47414 0.00000 0.00000 0.47414 0.00000 0.00000 0.00000 0.48325 0.00000 0.00000 0.48325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00951 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14623E+00 :EFG004: EFG = -11.34885 *10**21 V / m**2 V20 TOT/SRF= 4.91667 0.02755 V22 TOT/SRF= -8.51021 -0.04767 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.34885 -0.00001 0.00000 -11.34885 0.00000 0.00000 -0.00001 5.67157 0.00000 0.00000 5.67157 0.00000 0.00000 0.00000 5.67728 0.00000 0.00000 5.67728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.220 -110.220 0.021 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879767E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2304941E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2304941E-04 :DEN : DENSITY INTEGRALS = -24455.605940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29441 -0.29441 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07149 -0.29441 -0.77707 v5,v5c,v5x -1.07149 -0.29441 -0.77707 :VZERY:v0,v0c,v0x -1.42052 -0.61324 -0.80728 v5,v5c,v5x -1.42052 -0.61324 -0.80728 :VZERX:v0,v0c,v0x -0.45090 0.20491 -0.65581 v5,v5c,v5x -0.45090 0.20491 -0.65581 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946244 -3.2945631 -3.2939615 -3.2939020 -3.2886217 :EIG00006: -3.2885623 -3.2881179 -3.2880571 -3.2813367 -3.2807209 :EIG00011: -3.2807176 -3.2801581 -2.0543893 -2.0543072 -2.0542421 :EIG00016: -2.0541696 -2.0541186 -2.0541060 -2.0540922 -2.0540893 :EIG00021: -2.0540885 -2.0540856 -2.0539393 -2.0539364 -2.0535643 :EIG00026: -2.0535149 -2.0534368 -2.0533105 -2.0531237 -2.0530296 :EIG00031: -2.0529916 -2.0529703 -1.5175822 -1.5080634 -0.4601657 :EIG00036: -0.4597098 -0.4483342 -0.4112417 -0.4098151 -0.4098078 :EIG00041: -0.3376790 -0.2443399 -0.2241664 -0.2074452 0.1744218 :EIG00046: 0.1770567 0.2062836 0.2912106 0.3045450 0.3137566 :EIG00051: 0.3311473 0.3311821 0.3594413 0.3775044 0.3775191 :EIG00056: 0.3975142 0.4246048 0.4324736 0.4374363 0.4512303 :EIG00061: 0.4533756 0.4819730 0.5034293 0.5057903 0.5281327 :EIG00066: 0.5344387 0.5344599 0.5522727 0.5539170 0.5539488 :EIG00071: 0.5667505 0.5972660 0.6092734 0.6193237 0.7029031 :EIG00076: 0.7245547 0.7245817 0.7508219 0.7813861 0.8171056 :EIG00081: 0.8332115 0.8746694 0.9121415 0.9222658 0.9240245 :EIG00086: 0.9271661 0.9271836 0.9338657 0.9628605 0.9993821 :EIG00091: 1.0022849 1.0737340 1.0737402 1.0740748 1.1025037 :EIG00096: 1.1040422 1.1139772 1.1221231 1.1260889 1.1316979 :EIG00101: 1.1387553 1.1387581 1.1439513 1.1468333 1.1483589 :EIG00106: 1.1546954 1.1599019 1.2116152 1.2116344 1.2169326 :EIG00111: 1.2527596 1.2718501 1.3018467 1.3738213 1.3738253 :EIG00116: 1.4368686 1.4491183 1.4826358 1.5018377 1.5063305 :EIG00121: 1.5127709 1.5342521 1.5378346 1.5556278 1.5556394 :EIG00126: 1.5800116 1.6045003 1.6074541 1.6478850 1.6578563 :EIG00131: 1.7174016 1.7259141 1.7601081 1.8059058 1.8724361 :EIG00136: 1.8881202 1.9157657 1.9313201 1.9412222 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3642269 -3.3642269 -3.3627174 -3.3627174 -3.3627046 -3.3627046 -3.3609816 -3.3609816 -3.2567983 -3.2567983 -3.2544929 -3.2544929 -3.2544830 -3.2544830 -3.2512612 -3.2512612 -3.2471815 -3.2471815 -3.2464071 -3.2464071 -3.2463918 -3.2463918 -3.2463738 -3.2463738 -2.0859484 -2.0859484 -2.0859434 -2.0859434 -2.0859345 -2.0859345 -2.0859321 -2.0859321 -2.0858430 -2.0858430 -2.0858236 -2.0858236 -2.0857927 -2.0857927 -2.0857381 -2.0857381 -2.0327984 -2.0327984 -2.0327646 -2.0327646 -2.0327602 -2.0327602 -2.0327539 -2.0327539 -2.0323514 -2.0323514 -2.0323306 -2.0323306 -2.0323230 -2.0323230 -2.0322701 -2.0322701 -2.0321190 -2.0321190 -2.0321050 -2.0321050 -2.0321003 -2.0321003 -2.0320285 -2.0320285 -1.5175822 -1.5175822 -1.5080633 -1.5080633 -0.5382847 -0.5382847 -0.5172589 -0.5172589 -0.4174303 -0.4174303 -0.3945711 -0.3945711 -0.3792488 -0.3792488 -0.3618196 -0.3618196 -0.3376798 -0.3376798 -0.2443330 -0.2443330 -0.2241519 -0.2241519 -0.2042028 -0.2042028 0.1741616 0.1741616 0.1768705 0.1768705 0.2063845 0.2063845 0.2903474 0.2903474 0.3054020 0.3054020 0.3123670 0.3123670 0.3292574 0.3292574 0.3342531 0.3342531 0.3591781 0.3591781 0.3729164 0.3729164 0.3819128 0.3819128 0.3974464 0.3974464 0.4244451 0.4244451 0.4328248 0.4328248 0.4372752 0.4372752 0.4509764 0.4509764 0.4531977 0.4531977 0.4818036 0.4818036 0.5034358 0.5034358 0.5056791 0.5056791 0.5277917 0.5277917 0.5347028 0.5347028 0.5351773 0.5351773 0.5510077 0.5510077 0.5520521 0.5520521 0.5572152 0.5572152 0.5669118 0.5669118 0.5972041 0.5972041 0.6094091 0.6094091 0.6196393 0.6196393 0.7009288 0.7009288 0.7221049 0.7221049 0.7297148 0.7297148 0.7508231 0.7508231 0.7813320 0.7813320 0.8170278 0.8170278 0.8331159 0.8331159 0.8746895 0.8746895 0.9124533 0.9124533 0.9220175 0.9220175 0.9220262 0.9220262 0.9257608 0.9257608 0.9306775 0.9306775 0.9317085 0.9317085 0.9629513 0.9629513 0.9966615 0.9966615 1.0076579 1.0076579 1.0721974 1.0721974 1.0741540 1.0741540 1.0746745 1.0746745 1.1018862 1.1018862 1.1040971 1.1040971 1.1139711 1.1139711 1.1215081 1.1215081 1.1262427 1.1262427 1.1314068 1.1314068 1.1376448 1.1376448 1.1385394 1.1385394 1.1459141 1.1459141 1.1462108 1.1462108 1.1494509 1.1494509 1.1546312 1.1546312 1.1607696 1.1607696 1.2078791 1.2078791 1.2151756 1.2151756 1.2178465 1.2178465 1.2531048 1.2531048 1.2717621 1.2717621 1.3020411 1.3020411 1.3676001 1.3676001 1.3805182 1.3805182 1.4354350 1.4354350 1.4494314 1.4494314 1.4849642 1.4849642 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.497938 0.533099 1.00000000 :BAN00131: 131 0.498227 0.545050 1.00000000 :BAN00132: 132 0.498227 0.545050 1.00000000 :BAN00133: 133 0.502525 0.546637 1.00000000 :BAN00134: 134 0.502525 0.546637 1.00000000 :BAN00135: 135 0.502526 0.553917 0.94471001 :BAN00136: 136 0.502526 0.553917 0.94470994 :BAN00137: 137 0.543250 0.588498 0.05243965 :BAN00138: 138 0.543250 0.588498 0.05243955 :BAN00139: 139 0.546117 0.604247 0.00285044 :BAN00140: 140 0.546117 0.604247 0.00285042 :BAN00141: 141 0.566912 0.625016 0.00000000 :BAN00142: 142 0.566912 0.625016 0.00000000 :BAN00143: 143 0.591099 0.631289 0.00000000 :BAN00144: 144 0.591099 0.631289 0.00000000 :BAN00145: 145 0.600225 0.657356 0.00000000 Energy to separate low and high energystates: 0.12414 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54826 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3776 0.0251 2.1386 2.1386 2.1050 1.3312 1.1572 1.3385 1.2753 1.2757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2468 0.3272 0.3520 6.3145 0.4514 0.0191 0.3598 VXX VYY VZZ UP TO R :VZZ001: -0.21995 -0.25311 0.47305 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.154437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3777 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2757 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2468 0.3272 0.3520 6.3146 0.4514 0.0191 0.3598 VXX VYY VZZ UP TO R :VZZ002: -0.21999 -0.25320 0.47318 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.772860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.540510.0198 0.0117 0.5166 0.5121 0.5119 2.0056 2.0052 2.0016 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1454 -0.2597 0.0132 -0.4403 9.9603 -2.0537 0.0004 -1.5923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0531 0.3136 1.5274 0.3173 0.0596 0.4429 0.0113 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -0.94957 0.00015 0.47030 0.47927 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048282 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9389 0.1993 0.0219 1.6567 1.6411 1.6411 0.0435 0.0401 0.0457 0.0455 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5093 4.7592 -0.4284 0.0059 -0.2789 0.0010 -0.2855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0336 0.2767 0.1796 0.3193 0.1934 0.3783 0.0209 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.28643 -0.00004 5.64023 5.64621 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -155.391381462 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052614734 Ry :2S 001: 2S -58.983832355 Ry :2PP001: 2P* -50.786209827 Ry :2P 001: 2P -49.870975045 Ry :3S 001: 3S -5.750654665 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052622888 Ry :2S 002: 2S -58.983839011 Ry :2PP002: 2P* -50.786216729 Ry :2P 002: 2P -49.870981924 Ry :3S 002: 3S -5.750657666 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.140 193.140 -0.012 0.000 :1S 003: 1S -858.619345734 Ry :2S 003: 2S -108.097055519 Ry :2PP003: 2P* -96.577808715 Ry :2P 003: 2P -93.896009470 Ry :3S 003: 3S -12.970359815 Ry :3PP003: 3P* -9.099906579 Ry :3P 003: 3P -8.729887772 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478132293 Ry :2S 004: 2S -430.984324223 Ry :2PP004: 2P* -406.102266001 Ry :2P 004: 2P -378.081036986 Ry :3S 004: 3S -90.169164863 Ry :3PP004: 3P* -79.706724256 Ry :3P 004: 3P -74.293254607 Ry :3DD004: 3D* -55.870125644 Ry :3D 004: 3D -54.714828651 Ry :4S 004: 4S -16.881236396 Ry :4PP004: 4P* -13.077702008 Ry :4P 004: 4P -11.940182952 Ry :4DD004: 4D* -5.718778947 Ry :4D 004: 4D -5.525665127 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.517889 0.000000 14798.259087 14803.776976 :RTO002: 2 5.517883 0.000000 14798.259171 14803.777055 :RTO003: 3 40.661516 0.000000 34820.865069 34861.526585 :RTO004: 4 272.509645 0.000000 320142.234225 320414.743870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1943657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534744 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720329 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2064175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720153 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0000517 for atom 1 spin 1) 0.0000369 :BIG check (qbig,qrms,qtot) 0.172D-04 0.272D-04 0.369D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62623 DISTAN 0.0000357 :CHARG: CLM CHARGE TOTAL 4.25615 DISTAN 0.0000149 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.230D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.2213 Expected 0.2023 Next 0.4862 All 0.2015 :INFO : Bounds 0.400D+00 0.200D+00 0.206D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.299 RED 0.221 PRED 0.202 NEXT 0.486 :INFO : DMIXM and Projections 0.200D+00 0.486D+00 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.610D-04 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.185D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2064342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720145 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.920 82.920 0.009 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.009 0.000 82.920 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.009000000 0.000000000 82.920000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54549E+00 :EFG001: EFG = 0.44579 *10**21 V / m**2 V20 TOT/SRF= 0.38607 -0.00939 V22 TOT/SRF= 0.01587 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20703 0.00000 0.00000 -0.20703 0.00000 0.00000 0.00000 -0.23876 0.00000 0.00000 -0.23876 0.00000 0.00000 0.00000 0.44579 0.00000 0.00000 0.44579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.07118 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54549E+00 :EFG002: EFG = 0.44585 *10**21 V / m**2 V20 TOT/SRF= 0.38612 -0.00939 V22 TOT/SRF= 0.01589 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20703 0.00000 0.00000 -0.20703 0.00000 0.00000 0.00000 -0.23881 0.00000 0.00000 -0.23881 0.00000 0.00000 0.00000 0.44585 0.00000 0.00000 0.44585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.07128 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28612E+00 :EFG003: EFG = -0.95747 *10**21 V / m**2 V20 TOT/SRF= 0.41854 0.00209 V22 TOT/SRF= -0.71582 -0.00348 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95747 0.00000 0.00000 -0.95747 0.00000 0.00000 0.00000 0.47417 0.00000 0.00000 0.47417 0.00000 0.00000 0.00000 0.48329 0.00000 0.00000 0.48329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00953 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14623E+00 :EFG004: EFG = -11.35282 *10**21 V / m**2 V20 TOT/SRF= 4.91844 0.02754 V22 TOT/SRF= -8.51316 -0.04765 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.35282 0.00000 0.00000 -11.35282 0.00000 0.00000 0.00000 5.67350 0.00000 0.00000 5.67350 0.00000 0.00000 0.00000 5.67932 0.00000 0.00000 5.67932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.199 -110.199 0.001 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879678E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879678E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306168E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306168E-04 :DEN : DENSITY INTEGRALS = -24455.606112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29440 -0.29440 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07147 -0.29440 -0.77707 v5,v5c,v5x -1.07147 -0.29440 -0.77707 :VZERY:v0,v0c,v0x -1.42052 -0.61324 -0.80728 v5,v5c,v5x -1.42052 -0.61324 -0.80728 :VZERX:v0,v0c,v0x -0.45090 0.20491 -0.65581 v5,v5c,v5x -0.45090 0.20491 -0.65581 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946227 -3.2945598 -3.2939598 -3.2938987 -3.2886200 :EIG00006: -3.2885590 -3.2881163 -3.2880537 -3.2813359 -3.2807202 :EIG00011: -3.2807169 -3.2801574 -2.0543866 -2.0543044 -2.0542399 :EIG00016: -2.0541673 -2.0541158 -2.0541032 -2.0540895 -2.0540865 :EIG00021: -2.0540858 -2.0540828 -2.0539370 -2.0539341 -2.0535621 :EIG00026: -2.0535127 -2.0534346 -2.0533083 -2.0531207 -2.0530266 :EIG00031: -2.0529887 -2.0529674 -1.5175899 -1.5080712 -0.4601704 :EIG00036: -0.4597144 -0.4483422 -0.4112516 -0.4098204 -0.4098130 :EIG00041: -0.3376775 -0.2443378 -0.2241646 -0.2074451 0.1744221 :EIG00046: 0.1770593 0.2062839 0.2912133 0.3045447 0.3137584 :EIG00051: 0.3311476 0.3311830 0.3594418 0.3775049 0.3775197 :EIG00056: 0.3975164 0.4246045 0.4324759 0.4374379 0.4512309 :EIG00061: 0.4533768 0.4819736 0.5034295 0.5057920 0.5281343 :EIG00066: 0.5344401 0.5344603 0.5522746 0.5539171 0.5539496 :EIG00071: 0.5667506 0.5972684 0.6092743 0.6193260 0.7029050 :EIG00076: 0.7245554 0.7245830 0.7508218 0.7813845 0.8171031 :EIG00081: 0.8332098 0.8746682 0.9121415 0.9222644 0.9240224 :EIG00086: 0.9271626 0.9271804 0.9338659 0.9628574 0.9993810 :EIG00091: 1.0022823 1.0737289 1.0737353 1.0740710 1.1024984 :EIG00096: 1.1040348 1.1139762 1.1221164 1.1260809 1.1316892 :EIG00101: 1.1387475 1.1387504 1.1439453 1.1468236 1.1483497 :EIG00106: 1.1546918 1.1598933 1.2116152 1.2116347 1.2169278 :EIG00111: 1.2527620 1.2718499 1.3018473 1.3738193 1.3738233 :EIG00116: 1.4368686 1.4491175 1.4826359 1.5018357 1.5063309 :EIG00121: 1.5127718 1.5342512 1.5378322 1.5556253 1.5556371 :EIG00126: 1.5800115 1.6045008 1.6074511 1.6478852 1.6578563 :EIG00131: 1.7173994 1.7259119 1.7601061 1.8059066 1.8724337 :EIG00136: 1.8881200 1.9157653 1.9313188 1.9412233 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 278 WEIGHT= 1.00 EIGENVALUES ARE: -3.3642248 -3.3642248 -3.3627153 -3.3627153 -3.3627026 -3.3627026 -3.3609796 -3.3609796 -3.2567958 -3.2567958 -3.2544907 -3.2544907 -3.2544805 -3.2544805 -3.2512587 -3.2512587 -3.2471803 -3.2471803 -3.2464057 -3.2464057 -3.2463907 -3.2463907 -3.2463723 -3.2463723 -2.0859461 -2.0859461 -2.0859410 -2.0859410 -2.0859321 -2.0859321 -2.0859298 -2.0859298 -2.0858403 -2.0858403 -2.0858208 -2.0858208 -2.0857899 -2.0857899 -2.0857353 -2.0857353 -2.0327957 -2.0327957 -2.0327620 -2.0327620 -2.0327575 -2.0327575 -2.0327514 -2.0327514 -2.0323492 -2.0323492 -2.0323282 -2.0323282 -2.0323207 -2.0323207 -2.0322677 -2.0322677 -2.0321161 -2.0321161 -2.0321021 -2.0321021 -2.0320975 -2.0320975 -2.0320256 -2.0320256 -1.5175899 -1.5175899 -1.5080711 -1.5080711 -0.5382907 -0.5382907 -0.5172659 -0.5172659 -0.4174347 -0.4174347 -0.3945772 -0.3945772 -0.3792574 -0.3792574 -0.3618247 -0.3618247 -0.3376783 -0.3376783 -0.2443310 -0.2443310 -0.2241500 -0.2241500 -0.2042030 -0.2042030 0.1741619 0.1741619 0.1768730 0.1768730 0.2063848 0.2063848 0.2903500 0.2903500 0.3054019 0.3054019 0.3123687 0.3123687 0.3292581 0.3292581 0.3342536 0.3342536 0.3591786 0.3591786 0.3729169 0.3729169 0.3819133 0.3819133 0.3974486 0.3974486 0.4244448 0.4244448 0.4328271 0.4328271 0.4372768 0.4372768 0.4509770 0.4509770 0.4531988 0.4531988 0.4818042 0.4818042 0.5034360 0.5034360 0.5056808 0.5056808 0.5277933 0.5277933 0.5347042 0.5347042 0.5351778 0.5351778 0.5510094 0.5510094 0.5520526 0.5520526 0.5572159 0.5572159 0.5669118 0.5669118 0.5972065 0.5972065 0.6094100 0.6094100 0.6196417 0.6196417 0.7009307 0.7009307 0.7221060 0.7221060 0.7297157 0.7297157 0.7508229 0.7508229 0.7813304 0.7813304 0.8170253 0.8170253 0.8331141 0.8331141 0.8746883 0.8746883 0.9124533 0.9124533 0.9220151 0.9220151 0.9220248 0.9220248 0.9257574 0.9257574 0.9306745 0.9306745 0.9317087 0.9317087 0.9629482 0.9629482 0.9966601 0.9966601 1.0076555 1.0076555 1.0721923 1.0721923 1.0741502 1.0741502 1.0746695 1.0746695 1.1018808 1.1018808 1.1040897 1.1040897 1.1139700 1.1139700 1.1215011 1.1215011 1.1262350 1.1262350 1.1313982 1.1313982 1.1376371 1.1376371 1.1385319 1.1385319 1.1459078 1.1459078 1.1462016 1.1462016 1.1494414 1.1494414 1.1546276 1.1546276 1.1607611 1.1607611 1.2078794 1.2078794 1.2151757 1.2151757 1.2178418 1.2178418 1.2531072 1.2531072 1.2717619 1.2717619 1.3020417 1.3020417 1.3675979 1.3675979 1.3805164 1.3805164 1.4354349 1.4354349 1.4494306 1.4494306 1.4849644 1.4849644 ******************************************************** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00130: 130 0.497939 0.533101 1.00000000 :BAN00131: 131 0.498229 0.545051 1.00000000 :BAN00132: 132 0.498229 0.545051 1.00000000 :BAN00133: 133 0.502526 0.546639 1.00000000 :BAN00134: 134 0.502526 0.546639 1.00000000 :BAN00135: 135 0.502527 0.553919 0.94470920 :BAN00136: 136 0.502527 0.553919 0.94470918 :BAN00137: 137 0.543251 0.588498 0.05244014 :BAN00138: 138 0.543251 0.588498 0.05244006 :BAN00139: 139 0.546119 0.604248 0.00285072 :BAN00140: 140 0.546119 0.604248 0.00285071 :BAN00141: 141 0.566912 0.625017 0.00000000 :BAN00142: 142 0.566912 0.625017 0.00000000 :BAN00143: 143 0.591099 0.631290 0.00000000 :BAN00144: 144 0.591099 0.631290 0.00000000 :BAN00145: 145 0.600225 0.657357 0.00000000 Energy to separate low and high energystates: 0.12414 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54826 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3777 0.0251 2.1386 2.1387 2.1051 1.3313 1.1572 1.3385 1.2751 1.2756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2975 6.0552 -3.2537 0.0632 -0.2903 0.0060 -0.5013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.2468 0.3273 0.3520 6.3145 0.4514 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ001: -0.21992 -0.25244 0.47235 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.154386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3777 0.0251 2.1386 2.1387 2.1051 1.3313 1.1572 1.3385 1.2751 1.2756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2975 6.0552 -3.2537 0.0632 -0.2903 0.0060 -0.5013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2836 0.2468 0.3273 0.3520 6.3145 0.4514 0.0191 0.3599 VXX VYY VZZ UP TO R :VZZ002: -0.21990 -0.25242 0.47232 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.772855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.540610.0198 0.0116 0.5166 0.5120 0.5120 2.0056 2.0053 2.0018 2.0018 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0132 -0.4403 9.9602 -2.0537 0.0004 -1.5929 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0530 0.3136 1.5274 0.3173 0.0596 0.4429 0.0113 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -0.94926 0.00002 0.47014 0.47912 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048294 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8873 4.9388 0.1994 0.0219 1.6567 1.6410 1.6410 0.0435 0.0401 0.0457 0.0456 0.0246 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5094 4.7593 -0.4284 0.0060 -0.2787 0.0011 -0.2856 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2767 0.1796 0.3193 0.1934 0.3783 0.0209 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.28675 -0.00001 5.64041 5.64634 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.391274184 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052605483 Ry :2S 001: 2S -58.983831720 Ry :2PP001: 2P* -50.786208202 Ry :2P 001: 2P -49.870973504 Ry :3S 001: 3S -5.750654063 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052606546 Ry :2S 002: 2S -58.983832602 Ry :2PP002: 2P* -50.786209113 Ry :2P 002: 2P -49.870974413 Ry :3S 002: 3S -5.750654517 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.116 193.116 0.000 0.000 :1S 003: 1S -858.619334047 Ry :2S 003: 2S -108.097050737 Ry :2PP003: 2P* -96.577802944 Ry :2P 003: 2P -93.896003825 Ry :3S 003: 3S -12.970357050 Ry :3PP003: 3P* -9.099903773 Ry :3P 003: 3P -8.729884951 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478131573 Ry :2S 004: 2S -430.984325930 Ry :2PP004: 2P* -406.102267198 Ry :2P 004: 2P -378.081038356 Ry :3S 004: 3S -90.169170744 Ry :3PP004: 3P* -79.706729932 Ry :3P 004: 3P -74.293260471 Ry :3DD004: 3D* -55.870130974 Ry :3D 004: 3D -54.714834049 Ry :4S 004: 4S -16.881245319 Ry :4PP004: 4P* -13.077710983 Ry :4P 004: 4P -11.940192030 Ry :4DD004: 4D* -5.718788114 Ry :4D 004: 4D -5.525674316 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.517885 0.000000 14798.258979 14803.776864 :RTO002: 2 5.517885 0.000000 14798.258989 14803.776874 :RTO003: 3 40.661458 0.000000 34820.864915 34861.526373 :RTO004: 4 272.509985 0.000000 320142.233646 320414.743632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1943934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720280 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2064342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720145 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000153 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000222 for atom 1 spin 1) 0.0000161 :BIG check (qbig,qrms,qtot) 0.739D-05 0.116D-04 0.161D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62617 DISTAN 0.0000183 :CHARG: CLM CHARGE TOTAL 4.25615 DISTAN 0.0000061 :REDuction and DMIX in Broyd: 1.1000 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2064346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534332 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720149 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.160894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.917 82.917 0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.001 0.000 82.917 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.001000000 0.000000000 82.917000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54549E+00 :EFG001: EFG = 0.44580 *10**21 V / m**2 V20 TOT/SRF= 0.38607 -0.00939 V22 TOT/SRF= 0.01588 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20702 0.00000 0.00000 -0.20702 0.00000 0.00000 0.00000 -0.23878 0.00000 0.00000 -0.23878 0.00000 0.00000 0.00000 0.44580 0.00000 0.00000 0.44580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.07123 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54549E+00 :EFG002: EFG = 0.44585 *10**21 V / m**2 V20 TOT/SRF= 0.38612 -0.00939 V22 TOT/SRF= 0.01590 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20702 0.00000 0.00000 -0.20702 0.00000 0.00000 0.00000 -0.23883 0.00000 0.00000 -0.23883 0.00000 0.00000 0.00000 0.44585 0.00000 0.00000 0.44585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.07133 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28612E+00 :EFG003: EFG = -0.95745 *10**21 V / m**2 V20 TOT/SRF= 0.41854 0.00209 V22 TOT/SRF= -0.71581 -0.00348 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95745 0.00000 0.00000 -0.95745 0.00000 0.00000 0.00000 0.47417 0.00000 0.00000 0.47417 0.00000 0.00000 0.00000 0.48329 0.00000 0.00000 0.48329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00953 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14623E+00 :EFG004: EFG = -11.35296 *10**21 V / m**2 V20 TOT/SRF= 4.91850 0.02754 V22 TOT/SRF= -8.51326 -0.04765 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.35296 0.00000 0.00000 -11.35296 0.00000 0.00000 0.00000 5.67357 0.00000 0.00000 5.67357 0.00000 0.00000 0.00000 5.67940 0.00000 0.00000 5.67940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.198 -110.198 0.002 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720922E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879676E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879676E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306199E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306199E-04 :DEN : DENSITY INTEGRALS = -24455.60613041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29440 -0.29440 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07147 -0.29440 -0.77707 v5,v5c,v5x -1.07147 -0.29440 -0.77707 :VZERY:v0,v0c,v0x -1.42052 -0.61324 -0.80728 v5,v5c,v5x -1.42052 -0.61324 -0.80728 :VZERX:v0,v0c,v0x -0.45090 0.20491 -0.65581 v5,v5c,v5x -0.45090 0.20491 -0.65581 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946231 -3.2945601 -3.2939602 -3.2938991 -3.2886204 :EIG00006: -3.2885593 -3.2881167 -3.2880541 -3.2813363 -3.2807206 :EIG00011: -3.2807173 -3.2801578 -2.0543863 -2.0543041 -2.0542396 :EIG00016: -2.0541670 -2.0541155 -2.0541029 -2.0540891 -2.0540862 :EIG00021: -2.0540854 -2.0540825 -2.0539367 -2.0539338 -2.0535617 :EIG00026: -2.0535123 -2.0534343 -2.0533079 -2.0531204 -2.0530263 :EIG00031: -2.0529884 -2.0529670 -1.5175900 -1.5080713 -0.4601704 :EIG00036: -0.4597144 -0.4483423 -0.4112517 -0.4098204 -0.4098131 :EIG00041: -0.3376774 -0.2443377 -0.2241644 -0.2074450 0.1744221 :EIG00046: 0.1770593 0.2062839 0.2912134 0.3045447 0.3137583 :EIG00051: 0.3311475 0.3311829 0.3594418 0.3775049 0.3775197 :EIG00056: 0.3975161 0.4246043 0.4324760 0.4374377 0.4512306 :EIG00061: 0.4533766 0.4819734 0.5034293 0.5057917 0.5281341 :EIG00066: 0.5344398 0.5344600 0.5522744 0.5539169 0.5539494 :EIG00071: 0.5667505 0.5972681 0.6092740 0.6193257 0.7029050 :EIG00076: 0.7245553 0.7245829 0.7508218 0.7813844 0.8171030 :EIG00081: 0.8332097 0.8746681 0.9121413 0.9222645 0.9240224 :EIG00086: 0.9271626 0.9271803 0.9338659 0.9628574 0.9993809 :EIG00091: 1.0022823 1.0737289 1.0737352 1.0740710 1.1024983 :EIG00096: 1.1040347 1.1139761 1.1221164 1.1260808 1.1316891 :EIG00101: 1.1387475 1.1387503 1.1439453 1.1468235 1.1483497 :EIG00106: 1.1546918 1.1598933 1.2116152 1.2116347 1.2169278 :EIG00111: 1.2527620 1.2718499 1.3018473 1.3738193 1.3738233 :EIG00116: 1.4368686 1.4491175 1.4826359 1.5018357 1.5063309 :EIG00121: 1.5127718 1.5342512 1.5378322 1.5556252 1.5556370 :EIG00126: 1.5800115 1.6045008 1.6074511 1.6478852 1.6578563 :EIG00131: 1.7173994 1.7259118 1.7601061 1.8059065 1.8724337 :EIG00136: 1.8881200 1.9157654 1.9313188 1.9412233 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447045 0.484392 2.00000000 :BAN00061: 61 0.450752 0.492349 2.00000000 :BAN00062: 62 0.474738 0.500950 2.00000000 :BAN00063: 63 0.482853 0.515616 2.00000000 :BAN00064: 64 0.491760 0.522152 2.00000000 :BAN00065: 65 0.496420 0.532877 2.00000000 :BAN00066: 66 0.497068 0.546431 2.00000000 :BAN00067: 67 0.501644 0.547071 2.00000000 :BAN00068: 68 0.501644 0.554382 1.86162035 :BAN00069: 69 0.543670 0.588504 0.11062557 :BAN00070: 70 0.545332 0.604200 0.02775408 :BAN00071: 71 0.566094 0.624918 0.00000000 :BAN00072: 72 0.590928 0.630971 0.00000000 :BAN00073: 73 0.600291 0.657311 0.00000000 :BAN00074: 74 0.611943 0.666436 0.00000000 :BAN00075: 75 0.616778 0.702905 0.00000000 Energy to separate low and high energystates: 0.12440 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54811 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.155514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3789 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3383 1.2751 1.2749 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3518 6.3158 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ001: -0.24363 -0.23195 0.47558 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.155501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3788 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3383 1.2751 1.2749 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3518 6.3158 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ002: -0.24378 -0.23184 0.47562 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540310.0197 0.0116 0.5165 0.5119 0.5119 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4498 9.9602 -2.0537 0.0004 -1.6287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5274 0.3174 0.0595 0.4428 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96150 -0.00001 0.47667 0.48483 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.052639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9438 0.1988 0.0219 1.6584 1.6427 1.6427 0.0434 0.0400 0.0455 0.0455 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5094 4.7671 -0.4257 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1767 0.3192 0.1928 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.29897 0.00000 5.64073 5.65824 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.373703975 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052605881 Ry :2S 001: 2S -58.983832495 Ry :2PP001: 2P* -50.786208932 Ry :2P 001: 2P -49.870974238 Ry :3S 001: 3S -5.750654763 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052606040 Ry :2S 002: 2S -58.983832511 Ry :2PP002: 2P* -50.786208970 Ry :2P 002: 2P -49.870974274 Ry :3S 002: 3S -5.750654595 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.114 193.114 -0.001 0.000 :1S 003: 1S -858.619333362 Ry :2S 003: 2S -108.097050285 Ry :2PP003: 2P* -96.577802457 Ry :2P 003: 2P -93.896003343 Ry :3S 003: 3S -12.970356717 Ry :3PP003: 3P* -9.099903440 Ry :3P 003: 3P -8.729884619 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478131414 Ry :2S 004: 2S -430.984325813 Ry :2PP004: 2P* -406.102267071 Ry :2P 004: 2P -378.081038233 Ry :3S 004: 3S -90.169170699 Ry :3PP004: 3P* -79.706729884 Ry :3P 004: 3P -74.293260426 Ry :3DD004: 3D* -55.870130920 Ry :3D 004: 3D -54.714833996 Ry :4S 004: 4S -16.881245352 Ry :4PP004: 4P* -13.077711019 Ry :4P 004: 4P -11.940192070 Ry :4DD004: 4D* -5.718788161 Ry :4D 004: 4D -5.525674364 Ry :WARNING: K-list has changed DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518693 0.000000 14798.258977 14803.777671 :RTO002: 2 5.518692 0.000000 14798.258981 14803.777674 :RTO003: 3 40.656284 0.000000 34820.864909 34861.521193 :RTO004: 4 272.508068 0.000000 320142.233634 320414.741701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1831915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1545392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7715261 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0502313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2064346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534332 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720149 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0458867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004616 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0037545 :DIS : CHARGE DISTANCE ( 0.0037545 for atom 4 spin 1) 0.0012480 :BIG check (qbig,qrms,qtot) 0.125D-02 0.125D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62617 DISTAN 0.376D-02 % :CHARG: CLM CHARGE TOTAL 4.25615 DISTAN 0.119D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2061550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534609 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0459953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14332052 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.916 82.916 0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.001 0.000 82.916 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.001000000 0.000000000 82.916000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54550E+00 :EFG001: EFG = 0.44590 *10**21 V / m**2 V20 TOT/SRF= 0.38616 -0.00937 V22 TOT/SRF= 0.01533 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20761 0.00000 0.00000 -0.20761 0.00000 0.00000 0.00000 -0.23828 0.00000 0.00000 -0.23828 0.00000 0.00000 0.00000 0.44590 0.00000 0.00000 0.44590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.06878 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54550E+00 :EFG002: EFG = 0.44595 *10**21 V / m**2 V20 TOT/SRF= 0.38621 -0.00937 V22 TOT/SRF= 0.01535 0.00012 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20762 0.00000 0.00000 -0.20762 0.00000 0.00000 0.00000 -0.23833 0.00000 0.00000 -0.23833 0.00000 0.00000 0.00000 0.44595 0.00000 0.00000 0.44595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.06886 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28611E+00 :EFG003: EFG = -0.95774 *10**21 V / m**2 V20 TOT/SRF= 0.41865 0.00209 V22 TOT/SRF= -0.71603 -0.00348 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95774 0.00000 0.00000 -0.95774 0.00000 0.00000 0.00000 0.47432 0.00000 0.00000 0.47432 0.00000 0.00000 0.00000 0.48342 0.00000 0.00000 0.48342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00950 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14623E+00 :EFG004: EFG = -11.35342 *10**21 V / m**2 V20 TOT/SRF= 4.91883 0.02755 V22 TOT/SRF= -8.51353 -0.04767 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.35342 0.00000 0.00000 -11.35342 0.00000 0.00000 0.00000 5.67365 0.00000 0.00000 5.67365 0.00000 0.00000 0.00000 5.67977 0.00000 0.00000 5.67977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 109.890 -109.890 0.001 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3879772E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306462E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2306462E-04 :DEN : DENSITY INTEGRALS = -24455.61625110 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29438 -0.29438 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61324 -0.61324 :VZERO:v0,v0c,v0x -1.07146 -0.29438 -0.77707 v5,v5c,v5x -1.07146 -0.29438 -0.77707 :VZERY:v0,v0c,v0x -1.42052 -0.61324 -0.80727 v5,v5c,v5x -1.42052 -0.61324 -0.80727 :VZERX:v0,v0c,v0x -0.45090 0.20491 -0.65581 v5,v5c,v5x -0.45090 0.20491 -0.65581 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2945891 -3.2945288 -3.2939262 -3.2938678 -3.2885863 :EIG00006: -3.2885279 -3.2880825 -3.2880227 -3.2813040 -3.2806883 :EIG00011: -3.2806850 -3.2801255 -2.0543984 -2.0543163 -2.0542518 :EIG00016: -2.0541792 -2.0541277 -2.0541150 -2.0541012 -2.0540983 :EIG00021: -2.0540976 -2.0540947 -2.0539489 -2.0539460 -2.0535740 :EIG00026: -2.0535245 -2.0534465 -2.0533202 -2.0531326 -2.0530385 :EIG00031: -2.0530005 -2.0529792 -1.5175532 -1.5080339 -0.4601461 :EIG00036: -0.4596902 -0.4483186 -0.4112216 -0.4097931 -0.4097859 :EIG00041: -0.3376798 -0.2443435 -0.2241690 -0.2074440 0.1744256 :EIG00046: 0.1770580 0.2062906 0.2912092 0.3045440 0.3137709 :EIG00051: 0.3311601 0.3311943 0.3594450 0.3775086 0.3775231 :EIG00056: 0.3975420 0.4246231 0.4324745 0.4374598 0.4512550 :EIG00061: 0.4533958 0.4819919 0.5034518 0.5058164 0.5281561 :EIG00066: 0.5344663 0.5344883 0.5522988 0.5539405 0.5539716 :EIG00071: 0.5667571 0.5972989 0.6093022 0.6193520 0.7029060 :EIG00076: 0.7245645 0.7245910 0.7508238 0.7813977 0.8171140 :EIG00081: 0.8332217 0.8746808 0.9121563 0.9222711 0.9240317 :EIG00086: 0.9271752 0.9271925 0.9338734 0.9628679 0.9993949 :EIG00091: 1.0022999 1.0737627 1.0737689 1.0740862 1.1025350 :EIG00096: 1.1040757 1.1139796 1.1221602 1.1261271 1.1317300 :EIG00101: 1.1387909 1.1387937 1.1439838 1.1468736 1.1484010 :EIG00106: 1.1547024 1.1599386 1.2116182 1.2116371 1.2169594 :EIG00111: 1.2527581 1.2718529 1.3018498 1.3738385 1.3738424 :EIG00116: 1.4368773 1.4491257 1.4826393 1.5018504 1.5063294 :EIG00121: 1.5127741 1.5342588 1.5378436 1.5556462 1.5556577 :EIG00126: 1.5800198 1.6044982 1.6074723 1.6478862 1.6578646 :EIG00131: 1.7174047 1.7259280 1.7601124 1.8059110 1.8724411 :EIG00136: 1.8881255 1.9157807 1.9313246 1.9412241 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447069 0.484416 2.00000000 :BAN00061: 61 0.450773 0.492370 2.00000000 :BAN00062: 62 0.474758 0.500973 2.00000000 :BAN00063: 63 0.482869 0.515634 2.00000000 :BAN00064: 64 0.491784 0.522170 2.00000000 :BAN00065: 65 0.496444 0.532903 2.00000000 :BAN00066: 66 0.497093 0.546448 2.00000000 :BAN00067: 67 0.501667 0.547100 2.00000000 :BAN00068: 68 0.501667 0.554411 1.86165383 :BAN00069: 69 0.543694 0.588516 0.11059116 :BAN00070: 70 0.545355 0.604214 0.02775501 :BAN00071: 71 0.566116 0.624929 0.00000000 :BAN00072: 72 0.590944 0.630985 0.00000000 :BAN00073: 73 0.600302 0.657323 0.00000000 :BAN00074: 74 0.611955 0.666448 0.00000000 :BAN00075: 75 0.616806 0.702906 0.00000000 Energy to separate low and high energystates: 0.12441 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54813 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.155254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3786 0.0251 2.1387 2.1387 2.1050 1.3325 1.1580 1.3382 1.2750 1.2749 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0552 -3.2536 0.0630 -0.2908 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3518 6.3156 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.24346 -0.23252 0.47598 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.155281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3786 0.0251 2.1387 2.1387 2.1050 1.3325 1.1580 1.3382 1.2750 1.2749 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0552 -3.2536 0.0630 -0.2908 0.0060 -0.5017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3518 6.3156 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.24296 -0.23263 0.47560 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540410.0197 0.0116 0.5165 0.5119 0.5119 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4499 9.9602 -2.0537 0.0004 -1.6287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5275 0.3174 0.0595 0.4429 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96204 0.00001 0.47695 0.48509 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.052621 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9438 0.1988 0.0219 1.6584 1.6427 1.6427 0.0434 0.0400 0.0455 0.0455 0.0245 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5093 4.7671 -0.4257 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1767 0.3193 0.1929 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.29962 -0.00001 5.64102 5.65860 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.372284159 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052558024 Ry :2S 001: 2S -58.983787617 Ry :2PP001: 2P* -50.786163529 Ry :2P 001: 2P -49.870928883 Ry :3S 001: 3S -5.750620982 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052558881 Ry :2S 002: 2S -58.983788315 Ry :2PP002: 2P* -50.786164253 Ry :2P 002: 2P -49.870929605 Ry :3S 002: 3S -5.750621324 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 192.947 192.947 0.000 0.000 :1S 003: 1S -858.619347411 Ry :2S 003: 2S -108.097063640 Ry :2PP003: 2P* -96.577815913 Ry :2P 003: 2P -93.896016785 Ry :3S 003: 3S -12.970369140 Ry :3PP003: 3P* -9.099915835 Ry :3P 003: 3P -8.729896989 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.478030383 Ry :2S 004: 2S -430.984231449 Ry :2PP004: 2P* -406.102171489 Ry :2P 004: 2P -378.080943070 Ry :3S 004: 3S -90.169084727 Ry :3PP004: 3P* -79.706643448 Ry :3P 004: 3P -74.293174471 Ry :3DD004: 3D* -55.870043891 Ry :3D 004: 3D -54.714747123 Ry :4S 004: 4S -16.881172725 Ry :4PP004: 4P* -13.077639126 Ry :4P 004: 4P -11.940121091 Ry :4DD004: 4D* -5.718719624 Ry :4D 004: 4D -5.525606175 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518634 0.000000 14798.258699 14803.777333 :RTO002: 2 5.518633 0.000000 14798.258707 14803.777340 :RTO003: 3 40.656554 0.000000 34820.864950 34861.521505 :RTO004: 4 272.505624 0.000000 320142.231582 320414.737207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1838152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1543199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7716191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0502129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2061550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534609 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0459953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003665 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0036395 :DIS : CHARGE DISTANCE ( 0.0036395 for atom 4 spin 1) 0.0011096 :BIG check (qbig,qrms,qtot) 0.121D-02 0.119D-02 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62655 DISTAN 0.360D-02 % :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.112D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.266D-01 0.200D+00 0.113D+00 0.266D-01 :DIRM : MEMORY 1/8 RESCALE 3.120 RED 0.940 PRED 1.000 NEXT 0.884 :INFO : DMIXM and Projections 0.266D-01 0.884D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.240D-03 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.351D-02 |PRATT|= 0.778D-03 ANGLE= 0.3 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2049243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719572 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0465016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14332090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.057 83.057 0.001 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.001 0.000 83.057 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.001000000 0.000000000 83.057000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54553E+00 :EFG001: EFG = 0.44641 *10**21 V / m**2 V20 TOT/SRF= 0.38660 -0.00933 V22 TOT/SRF= 0.01284 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21037 0.00000 0.00000 -0.21037 0.00000 0.00000 0.00000 -0.23605 0.00000 0.00000 -0.23605 0.00000 0.00000 0.00000 0.44641 0.00000 0.00000 0.44641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.05752 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54553E+00 :EFG002: EFG = 0.44641 *10**21 V / m**2 V20 TOT/SRF= 0.38660 -0.00933 V22 TOT/SRF= 0.01290 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21031 0.00000 0.00000 -0.21031 0.00000 0.00000 0.00000 -0.23610 0.00000 0.00000 -0.23610 0.00000 0.00000 0.00000 0.44641 0.00000 0.00000 0.44641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.05778 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28608E+00 :EFG003: EFG = -0.95916 *10**21 V / m**2 V20 TOT/SRF= 0.41922 0.00208 V22 TOT/SRF= -0.71713 -0.00348 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95916 0.00000 0.00000 -0.95916 0.00000 0.00000 0.00000 0.47509 0.00000 0.00000 0.47509 0.00000 0.00000 0.00000 0.48407 0.00000 0.00000 0.48407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00936 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14627E+00 :EFG004: EFG = -11.35563 *10**21 V / m**2 V20 TOT/SRF= 4.92038 0.02757 V22 TOT/SRF= -8.51485 -0.04771 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.35563 0.00000 0.00000 -11.35563 0.00000 0.00000 0.00000 5.67407 0.00000 0.00000 5.67407 0.00000 0.00000 0.00000 5.68157 0.00000 0.00000 5.68157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 108.746 -108.746 0.010 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720640E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720640E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880174E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2307646E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2307646E-04 :DEN : DENSITY INTEGRALS = -24455.65936269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29432 -0.29432 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61323 -0.61323 :VZERO:v0,v0c,v0x -1.07139 -0.29432 -0.77707 v5,v5c,v5x -1.07139 -0.29432 -0.77707 :VZERY:v0,v0c,v0x -1.42050 -0.61323 -0.80727 v5,v5c,v5x -1.42050 -0.61323 -0.80727 :VZERX:v0,v0c,v0x -0.45089 0.20490 -0.65579 v5,v5c,v5x -0.45089 0.20490 -0.65579 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944793 -3.2944317 -3.2938164 -3.2937706 -3.2884761 :EIG00006: -3.2884304 -3.2879723 -3.2879250 -3.2812015 -3.2805857 :EIG00011: -3.2805824 -3.2800228 -2.0544468 -2.0543650 -2.0543008 :EIG00016: -2.0542282 -2.0541765 -2.0541635 -2.0541497 -2.0541468 :EIG00021: -2.0541464 -2.0541435 -2.0539979 -2.0539950 -2.0536230 :EIG00026: -2.0535736 -2.0534956 -2.0533692 -2.0531811 -2.0530870 :EIG00031: -2.0530490 -2.0530277 -1.5173731 -1.5078507 -0.4600231 :EIG00036: -0.4595676 -0.4482012 -0.4110738 -0.4096560 -0.4096496 :EIG00041: -0.3376924 -0.2443693 -0.2241902 -0.2074384 0.1744341 :EIG00046: 0.1770500 0.2063121 0.2911916 0.3045394 0.3138105 :EIG00051: 0.3311991 0.3312275 0.3594533 0.3775174 0.3775303 :EIG00056: 0.3976251 0.4246849 0.4324654 0.4375303 0.4513349 :EIG00061: 0.4534551 0.4820521 0.5035237 0.5058954 0.5282263 :EIG00066: 0.5345485 0.5345793 0.5523781 0.5540167 0.5540415 :EIG00071: 0.5667884 0.5973977 0.6093942 0.6194350 0.7029049 :EIG00076: 0.7245916 0.7246136 0.7508338 0.7814490 0.8171646 :EIG00081: 0.8332721 0.8747293 0.9122069 0.9223071 0.9240855 :EIG00086: 0.9272353 0.9272501 0.9339097 0.9629192 0.9994480 :EIG00091: 1.0023903 1.0739272 1.0739325 1.0741675 1.1027112 :EIG00096: 1.1042749 1.1139938 1.1223736 1.1263504 1.1319280 :EIG00101: 1.1389993 1.1390017 1.1441638 1.1471148 1.1486489 :EIG00106: 1.1547584 1.1601568 1.2116293 1.2116452 1.2171120 :EIG00111: 1.2527420 1.2718655 1.3018651 1.3739282 1.3739317 :EIG00116: 1.4369194 1.4491611 1.4826539 1.5019181 1.5063201 :EIG00121: 1.5127826 1.5342921 1.5378977 1.5557423 1.5557521 :EIG00126: 1.5800467 1.6044853 1.6075709 1.6478846 1.6578950 :EIG00131: 1.7174309 1.7260017 1.7601400 1.8059264 1.8724743 :EIG00136: 1.8881471 1.9158525 1.9313525 1.9412261 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447148 0.484491 2.00000000 :BAN00061: 61 0.450839 0.492438 2.00000000 :BAN00062: 62 0.474824 0.501047 2.00000000 :BAN00063: 63 0.482923 0.515689 2.00000000 :BAN00064: 64 0.491862 0.522222 2.00000000 :BAN00065: 65 0.496524 0.532985 2.00000000 :BAN00066: 66 0.497176 0.546500 2.00000000 :BAN00067: 67 0.501741 0.547191 2.00000000 :BAN00068: 68 0.501741 0.554503 1.86178619 :BAN00069: 69 0.543770 0.588555 0.11045506 :BAN00070: 70 0.545425 0.604258 0.02775875 :BAN00071: 71 0.566183 0.624970 0.00000000 :BAN00072: 72 0.590995 0.631032 0.00000000 :BAN00073: 73 0.600345 0.657362 0.00000000 :BAN00074: 74 0.612004 0.666485 0.00000000 :BAN00075: 75 0.616897 0.702905 0.00000000 Energy to separate low and high energystates: 0.12442 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54821 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.154632 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3779 0.0251 2.1387 2.1387 2.1050 1.3325 1.1577 1.3379 1.2751 1.2748 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2468 0.3273 0.3519 6.3149 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.23268 -0.22354 0.45622 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.154149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3775 0.0251 2.1387 2.1387 2.1050 1.3325 1.1577 1.3379 1.2750 1.2744 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2468 0.3273 0.3519 6.3145 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.24198 -0.22040 0.46238 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540710.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4499 9.9602 -2.0537 0.0004 -1.6285 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5278 0.3174 0.0595 0.4430 0.0113 0.4741 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96701 -0.00013 0.47932 0.48768 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.052495 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9436 0.1989 0.0219 1.6584 1.6426 1.6426 0.0434 0.0400 0.0455 0.0455 0.0245 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5091 4.7669 -0.4256 0.0060 -0.2780 0.0010 -0.2840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1768 0.3193 0.1929 0.3779 0.0208 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30109 0.00014 5.64072 5.66037 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.367433388 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052415328 Ry :2S 001: 2S -58.983654816 Ry :2PP001: 2P* -50.786029128 Ry :2P 001: 2P -49.870794627 Ry :3S 001: 3S -5.750517523 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052408548 Ry :2S 002: 2S -58.983648154 Ry :2PP002: 2P* -50.786022426 Ry :2P 002: 2P -49.870787928 Ry :3S 002: 3S -5.750512490 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 192.328 192.328 -0.006 0.000 :1S 003: 1S -858.619401974 Ry :2S 003: 2S -108.097115887 Ry :2PP003: 2P* -96.577868478 Ry :2P 003: 2P -93.896069307 Ry :3S 003: 3S -12.970418817 Ry :3PP003: 3P* -9.099965418 Ry :3P 003: 3P -8.729946497 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.477559379 Ry :2S 004: 2S -430.983790499 Ry :2PP004: 2P* -406.101725072 Ry :2P 004: 2P -378.080498533 Ry :3S 004: 3S -90.168681009 Ry :3PP004: 3P* -79.706237663 Ry :3P 004: 3P -74.292770824 Ry :3DD004: 3D* -55.869635509 Ry :3D 004: 3D -54.714339432 Ry :4S 004: 4S -16.880828674 Ry :4PP004: 4P* -13.077298387 Ry :4P 004: 4P -11.939784463 Ry :4DD004: 4D* -5.718394057 Ry :4D 004: 4D -5.525282179 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518639 0.000000 14798.257912 14803.776551 :RTO002: 2 5.518641 0.000000 14798.257875 14803.776516 :RTO003: 3 40.658042 0.000000 34820.865076 34861.523118 :RTO004: 4 272.493673 0.000000 320142.222394 320414.716067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1861049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1531878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719869 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0500863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2049243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719572 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0465016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006156 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000661 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0030867 :DIS : CHARGE DISTANCE ( 0.0030867 for atom 4 spin 1) 0.0008453 :BIG check (qbig,qrms,qtot) 0.103D-02 0.100D-02 0.845D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62826 DISTAN 0.289D-02 % :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.958D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.313D-01 0.200D+00 0.101D+00 0.313D-01 :DIRM : MEMORY 2/8 RESCALE 3.148 RED 0.851 PRED 0.884 NEXT 0.989 :INFO : DMIXM and Projections 0.313D-01 0.989D+00 :DIRP : |BROYD|= 0.444D-03 |PRATT|= 0.228D-03 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.779D-03 ANGLE= 4.3 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2044967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0467180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.582 83.582 0.004 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.004 0.000 83.582 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.004000000 0.000000000 83.582000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54553E+00 :EFG001: EFG = 0.44555 *10**21 V / m**2 V20 TOT/SRF= 0.38586 -0.00933 V22 TOT/SRF= 0.01179 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21099 0.00000 0.00000 -0.21099 0.00000 0.00000 0.00000 -0.23456 0.00000 0.00000 -0.23456 0.00000 0.00000 0.00000 0.44555 0.00000 0.00000 0.44555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.05292 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54552E+00 :EFG002: EFG = 0.44588 *10**21 V / m**2 V20 TOT/SRF= 0.38615 -0.00933 V22 TOT/SRF= 0.01150 0.00009 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21144 0.00000 0.00000 -0.21144 0.00000 0.00000 0.00000 -0.23444 0.00000 0.00000 -0.23444 0.00000 0.00000 0.00000 0.44588 0.00000 0.00000 0.44588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.05157 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.96005 *10**21 V / m**2 V20 TOT/SRF= 0.41959 0.00208 V22 TOT/SRF= -0.71780 -0.00348 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96005 0.00000 0.00000 -0.96005 0.00000 0.00000 0.00000 0.47555 0.00000 0.00000 0.47555 0.00000 0.00000 0.00000 0.48450 0.00000 0.00000 0.48450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00932 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14629E+00 :EFG004: EFG = -11.35666 *10**21 V / m**2 V20 TOT/SRF= 4.92114 0.02757 V22 TOT/SRF= -8.51545 -0.04772 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.35666 0.00000 0.00000 -11.35666 0.00000 0.00000 0.00000 5.67423 0.00000 0.00000 5.67423 0.00000 0.00000 0.00000 5.68244 0.00000 0.00000 5.68244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 108.753 -108.753 -0.065 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880280E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880280E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2308145E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2308145E-04 :DEN : DENSITY INTEGRALS = -24455.67189591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29433 -0.29433 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61322 -0.61322 :VZERO:v0,v0c,v0x -1.07140 -0.29433 -0.77707 v5,v5c,v5x -1.07140 -0.29433 -0.77707 :VZERY:v0,v0c,v0x -1.42049 -0.61322 -0.80727 v5,v5c,v5x -1.42049 -0.61322 -0.80727 :VZERX:v0,v0c,v0x -0.45089 0.20489 -0.65578 v5,v5c,v5x -0.45089 0.20489 -0.65578 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2945033 -3.2944625 -3.2938404 -3.2938006 -3.2885002 :EIG00006: -3.2884615 -3.2879964 -3.2879551 -3.2812253 -3.2806085 :EIG00011: -3.2806062 -3.2800456 -2.0544555 -2.0543738 -2.0543097 :EIG00016: -2.0542372 -2.0541852 -2.0541721 -2.0541583 -2.0541554 :EIG00021: -2.0541551 -2.0541522 -2.0540069 -2.0540040 -2.0536320 :EIG00026: -2.0535826 -2.0535045 -2.0533782 -2.0531896 -2.0530955 :EIG00031: -2.0530575 -2.0530362 -1.5172833 -1.5077598 -0.4599560 :EIG00036: -0.4595005 -0.4481409 -0.4110001 -0.4095831 -0.4095770 :EIG00041: -0.3377003 -0.2443784 -0.2241997 -0.2074351 0.1744262 :EIG00046: 0.1770444 0.2063056 0.2911868 0.3045354 0.3137987 :EIG00051: 0.3311872 0.3312127 0.3594465 0.3775087 0.3775210 :EIG00056: 0.3976050 0.4246738 0.4324579 0.4375122 0.4513197 :EIG00061: 0.4534366 0.4820400 0.5035070 0.5058758 0.5282077 :EIG00066: 0.5345240 0.5345595 0.5523606 0.5540009 0.5540224 :EIG00071: 0.5668031 0.5973732 0.6093768 0.6194124 0.7028963 :EIG00076: 0.7245817 0.7246012 0.7508392 0.7814561 0.8171854 :EIG00081: 0.8332856 0.8747342 0.9121996 0.9223297 0.9241240 :EIG00086: 0.9272625 0.9272762 0.9339275 0.9629438 0.9994531 :EIG00091: 1.0024418 1.0740075 1.0740125 1.0742174 1.1027938 :EIG00096: 1.1043718 1.1139950 1.1224777 1.1264567 1.1320233 :EIG00101: 1.1390965 1.1390988 1.1442403 1.1472292 1.1487669 :EIG00106: 1.1547919 1.1602600 1.2116297 1.2116444 1.2171847 :EIG00111: 1.2527390 1.2718693 1.3018772 1.3739658 1.3739691 :EIG00116: 1.4369400 1.4491716 1.4826580 1.5019449 1.5063127 :EIG00121: 1.5127825 1.5343019 1.5379215 1.5557808 1.5557897 :EIG00126: 1.5800407 1.6044777 1.6076130 1.6478749 1.6578946 :EIG00131: 1.7174439 1.7260308 1.7601486 1.8059244 1.8724851 :EIG00136: 1.8881494 1.9158832 1.9313652 1.9412237 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447133 0.484469 2.00000000 :BAN00061: 61 0.450825 0.492422 2.00000000 :BAN00062: 62 0.474809 0.501030 2.00000000 :BAN00063: 63 0.482916 0.515673 2.00000000 :BAN00064: 64 0.491845 0.522204 2.00000000 :BAN00065: 65 0.496505 0.532961 2.00000000 :BAN00066: 66 0.497157 0.546483 2.00000000 :BAN00067: 67 0.501721 0.547167 2.00000000 :BAN00068: 68 0.501727 0.554478 1.86177156 :BAN00069: 69 0.543752 0.588551 0.11047470 :BAN00070: 70 0.545406 0.604246 0.02775374 :BAN00071: 71 0.566163 0.624968 0.00000000 :BAN00072: 72 0.590983 0.631027 0.00000000 :BAN00073: 73 0.600358 0.657353 0.00000000 :BAN00074: 74 0.612016 0.666472 0.00000000 :BAN00075: 75 0.616879 0.702896 0.00000000 Energy to separate low and high energystates: 0.12441 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54819 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.153543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3769 0.0251 2.1387 2.1387 2.1050 1.3324 1.1578 1.3378 1.2748 1.2741 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3519 6.3139 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.24801 -0.22198 0.46999 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.155661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3825 6.3790 0.0251 2.1387 2.1387 2.1050 1.3326 1.1579 1.3380 1.2751 1.2753 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0552 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3519 6.3160 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.22368 -0.23207 0.45575 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540710.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4498 9.9602 -2.0537 0.0004 -1.6284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5278 0.3174 0.0595 0.4429 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96737 0.00165 0.47967 0.48770 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.052331 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9436 0.1988 0.0219 1.6583 1.6426 1.6426 0.0434 0.0400 0.0455 0.0455 0.0245 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8537 -1.5090 4.7668 -0.4255 0.0060 -0.2780 0.0010 -0.2840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1768 0.3193 0.1928 0.3778 0.0208 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30345 -0.00090 5.64226 5.66119 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.367911263 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052431221 Ry :2S 001: 2S -58.983670909 Ry :2PP001: 2P* -50.786045380 Ry :2P 001: 2P -49.870810862 Ry :3S 001: 3S -5.750524627 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052480257 Ry :2S 002: 2S -58.983718263 Ry :2PP002: 2P* -50.786093141 Ry :2P 002: 2P -49.870858583 Ry :3S 002: 3S -5.750559404 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 192.345 192.345 0.035 0.000 :1S 003: 1S -858.619408535 Ry :2S 003: 2S -108.097122877 Ry :2PP003: 2P* -96.577875365 Ry :2P 003: 2P -93.896076207 Ry :3S 003: 3S -12.970427469 Ry :3PP003: 3P* -9.099974090 Ry :3P 003: 3P -8.729955204 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.477360791 Ry :2S 004: 2S -430.983602985 Ry :2PP004: 2P* -406.101535595 Ry :2P 004: 2P -378.080309733 Ry :3S 004: 3S -90.168506024 Ry :3PP004: 3P* -79.706061970 Ry :3P 004: 3P -74.292595862 Ry :3DD004: 3D* -55.869459004 Ry :3D 004: 3D -54.714163160 Ry :4S 004: 4S -16.880674629 Ry :4PP004: 4P* -13.077145556 Ry :4P 004: 4P -11.939633125 Ry :4DD004: 4D* -5.718246875 Ry :4D 004: 4D -5.525135581 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518652 0.000000 14798.258069 14803.776720 :RTO002: 2 5.518690 0.000000 14798.258358 14803.777048 :RTO003: 3 40.658193 0.000000 34820.865025 34861.523218 :RTO004: 4 272.487758 0.000000 320142.219138 320414.706896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1856670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1546993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719670 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0499222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2044967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0467180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0027830 :DIS : CHARGE DISTANCE ( 0.0027830 for atom 4 spin 1) 0.0009403 :BIG check (qbig,qrms,qtot) 0.928D-03 0.970D-03 0.940D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62896 DISTAN 0.261D-02 % :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.970D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.311D-01 0.200D+00 0.137D+00 0.311D-01 :DIRM : MEMORY 3/8 RESCALE 3.203 RED 1.004 PRED 0.989 NEXT 0.728 :INFO : DMIXM and Projections 0.311D-01 0.728D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.210D-03 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.474D-02 |PRATT|= 0.780D-03 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2030479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719438 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0474176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.592 83.592 -0.030 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.030 0.000 83.592 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.030000000 0.000000000 83.592000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE020: 20. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54552E+00 :EFG001: EFG = 0.44352 *10**21 V / m**2 V20 TOT/SRF= 0.38410 -0.00932 V22 TOT/SRF= 0.00798 0.00007 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21379 0.00000 0.00000 -0.21379 0.00000 0.00000 0.00000 -0.22974 0.00000 0.00000 -0.22974 0.00000 0.00000 0.00000 0.44352 0.00000 0.00000 0.44352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.03596 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54552E+00 :EFG002: EFG = 0.44402 *10**21 V / m**2 V20 TOT/SRF= 0.38453 -0.00932 V22 TOT/SRF= 0.00763 0.00007 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21438 0.00000 0.00000 -0.21438 0.00000 0.00000 0.00000 -0.22964 0.00000 0.00000 -0.22964 0.00000 0.00000 0.00000 0.44402 0.00000 0.00000 0.44402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.03436 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28604E+00 :EFG003: EFG = -0.96290 *10**21 V / m**2 V20 TOT/SRF= 0.42076 0.00207 V22 TOT/SRF= -0.71997 -0.00349 V22M TOT/SRF= 0.00005 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96290 0.00005 0.00000 -0.96290 0.00000 0.00000 0.00005 0.47705 0.00000 0.00000 0.47705 0.00000 0.00000 0.00000 0.48585 0.00000 0.00000 0.48585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00914 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14638E+00 :EFG004: EFG = -11.36010 *10**21 V / m**2 V20 TOT/SRF= 4.92361 0.02759 V22 TOT/SRF= -8.51745 -0.04776 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.36010 -0.00001 0.00000 -11.36010 0.00000 0.00000 -0.00001 5.67480 0.00000 0.00000 5.67480 0.00000 0.00000 0.00000 5.68530 0.00000 0.00000 5.68530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 108.541 -108.541 0.004 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2720240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2720234E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880654E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880654E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2309784E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2309784E-04 :DEN : DENSITY INTEGRALS = -24455.71531908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29434 -0.29434 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61320 -0.61320 :VZERO:v0,v0c,v0x -1.07142 -0.29434 -0.77708 v5,v5c,v5x -1.07142 -0.29434 -0.77708 :VZERY:v0,v0c,v0x -1.42046 -0.61320 -0.80726 v5,v5c,v5x -1.42046 -0.61320 -0.80726 :VZERX:v0,v0c,v0x -0.45090 0.20486 -0.65575 v5,v5c,v5x -0.45090 0.20486 -0.65575 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2945421 -3.2945211 -3.2938792 -3.2938600 -3.2885392 :EIG00006: -3.2885202 -3.2880354 -3.2880149 -3.2812625 -3.2806468 :EIG00011: -3.2806434 -3.2800839 -2.0544871 -2.0544058 -2.0543425 :EIG00016: -2.0542699 -2.0542172 -2.0542037 -2.0541899 -2.0541872 :EIG00021: -2.0541870 -2.0541842 -2.0540396 -2.0540367 -2.0536648 :EIG00026: -2.0536155 -2.0535374 -2.0534110 -2.0532210 -2.0531269 :EIG00031: -2.0530889 -2.0530676 -1.5170025 -1.5074750 -0.4597489 :EIG00036: -0.4592938 -0.4479532 -0.4107695 -0.4093572 -0.4093520 :EIG00041: -0.3377234 -0.2444077 -0.2242286 -0.2074240 0.1744074 :EIG00046: 0.1770280 0.2062937 0.2911703 0.3045243 0.3137767 :EIG00051: 0.3311651 0.3311814 0.3594308 0.3774882 0.3774986 :EIG00056: 0.3975706 0.4246588 0.4324366 0.4374806 0.4512982 :EIG00061: 0.4534014 0.4820221 0.5034797 0.5058417 0.5281744 :EIG00066: 0.5344780 0.5345281 0.5523319 0.5539770 0.5539876 :EIG00071: 0.5668493 0.5973306 0.6093519 0.6193716 0.7028734 :EIG00076: 0.7245621 0.7245741 0.7508564 0.7814869 0.8172527 :EIG00081: 0.8333332 0.8747585 0.9121920 0.9223983 0.9242387 :EIG00086: 0.9273486 0.9273590 0.9339834 0.9630213 0.9994790 :EIG00091: 1.0025996 1.0742591 1.0742628 1.0743687 1.1030543 :EIG00096: 1.1046758 1.1140018 1.1228040 1.1267913 1.1323230 :EIG00101: 1.1394033 1.1394052 1.1444858 1.1475894 1.1491382 :EIG00106: 1.1548939 1.1605852 1.2116340 1.2116446 1.2174137 :EIG00111: 1.2527278 1.2718831 1.3019129 1.3740869 1.3740899 :EIG00116: 1.4370052 1.4492081 1.4826727 1.5020322 1.5062915 :EIG00121: 1.5127845 1.5343365 1.5379978 1.5559054 1.5559119 :EIG00126: 1.5800315 1.6044551 1.6077478 1.6478493 1.6579012 :EIG00131: 1.7174848 1.7261253 1.7601781 1.8059230 1.8725220 :EIG00136: 1.8881608 1.9159817 1.9314061 1.9412179 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447112 0.484431 2.00000000 :BAN00061: 61 0.450803 0.492395 2.00000000 :BAN00062: 62 0.474783 0.501000 2.00000000 :BAN00063: 63 0.482908 0.515643 2.00000000 :BAN00064: 64 0.491808 0.522168 2.00000000 :BAN00065: 65 0.496475 0.532915 2.00000000 :BAN00066: 66 0.497125 0.546451 2.00000000 :BAN00067: 67 0.501696 0.547122 2.00000000 :BAN00068: 68 0.501697 0.554433 1.86174471 :BAN00069: 69 0.543722 0.588550 0.11051872 :BAN00070: 70 0.545370 0.604222 0.02773658 :BAN00071: 71 0.566127 0.624973 0.00000000 :BAN00072: 72 0.590963 0.631025 0.00000000 :BAN00073: 73 0.600401 0.657340 0.00000000 :BAN00074: 74 0.612057 0.666445 0.00000000 :BAN00075: 75 0.616851 0.702873 0.00000000 Energy to separate low and high energystates: 0.12439 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54815 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.155200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3785 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3380 1.2749 1.2750 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2978 6.0551 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3518 6.3155 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ001: -0.22898 -0.23721 0.46619 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.154696 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3780 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3379 1.2748 1.2747 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2978 6.0551 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3518 6.3150 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ002: -0.23476 -0.23479 0.46955 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540710.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2598 0.0129 -0.4497 9.9602 -2.0538 0.0004 -1.6281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5278 0.3174 0.0595 0.4429 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96874 -0.00031 0.48061 0.48813 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051875 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9433 0.1986 0.0219 1.6583 1.6425 1.6425 0.0433 0.0400 0.0455 0.0455 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5088 4.7665 -0.4253 0.0060 -0.2780 0.0010 -0.2840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2764 0.1769 0.3192 0.1927 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30923 0.00017 5.64551 5.66372 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.367937456 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052544408 Ry :2S 001: 2S -58.983783667 Ry :2PP001: 2P* -50.786159022 Ry :2P 001: 2P -49.870924410 Ry :3S 001: 3S -5.750593199 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052533058 Ry :2S 002: 2S -58.983772849 Ry :2PP002: 2P* -50.786148084 Ry :2P 002: 2P -49.870913484 Ry :3S 002: 3S -5.750585726 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 192.271 192.271 -0.002 0.000 :1S 003: 1S -858.619435309 Ry :2S 003: 2S -108.097150503 Ry :2PP003: 2P* -96.577902751 Ry :2P 003: 2P -93.896103624 Ry :3S 003: 3S -12.970459397 Ry :3PP003: 3P* -9.100006058 Ry :3P 003: 3P -8.729987263 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476728116 Ry :2S 004: 2S -430.983006217 Ry :2PP004: 2P* -406.100932468 Ry :2P 004: 2P -378.079708796 Ry :3S 004: 3S -90.167949730 Ry :3PP004: 3P* -79.705503388 Ry :3P 004: 3P -74.292039641 Ry :3DD004: 3D* -55.868897808 Ry :3D 004: 3D -54.713602717 Ry :4S 004: 4S -16.880185967 Ry :4PP004: 4P* -13.076660817 Ry :4P 004: 4P -11.939153207 Ry :4DD004: 4D* -5.717780394 Ry :4D 004: 4D -5.524670987 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518717 0.000000 14798.258920 14803.777638 :RTO002: 2 5.518716 0.000000 14798.258844 14803.777560 :RTO003: 3 40.658850 0.000000 34820.864900 34861.523750 :RTO004: 4 272.469234 0.000000 320142.208614 320414.677848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1850745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719968 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0494664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2030479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1535879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719438 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0474176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018590 :DIS : CHARGE DISTANCE ( 0.0018590 for atom 4 spin 1) 0.0005220 :BIG check (qbig,qrms,qtot) 0.620D-03 0.609D-03 0.522D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63118 DISTAN 0.177D-02 % :CHARG: CLM CHARGE TOTAL 4.25616 DISTAN 0.573D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.522D-01 0.200D+00 0.188D+00 0.522D-01 :DIRM : MEMORY 4/8 RESCALE 3.196 RED 0.597 PRED 0.728 NEXT 0.533 :INFO : DMIXM and Projections 0.522D-01 0.533D+00 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.237D-03 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.768D-02 |PRATT|= 0.780D-03 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.2004790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0485528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.730 83.730 0.002 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.002 0.000 83.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.002000000 0.000000000 83.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE021: 21. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54554E+00 :EFG001: EFG = 0.44130 *10**21 V / m**2 V20 TOT/SRF= 0.38217 -0.00928 V22 TOT/SRF= 0.00253 0.00004 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21811 0.00000 0.00000 -0.21811 0.00000 0.00000 0.00000 -0.22318 0.00000 0.00000 -0.22318 0.00000 0.00000 0.00000 0.44130 0.00000 0.00000 0.44130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01148 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54554E+00 :EFG002: EFG = 0.44214 *10**21 V / m**2 V20 TOT/SRF= 0.38290 -0.00928 V22 TOT/SRF= 0.00187 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21920 0.00000 0.00000 -0.21920 0.00000 0.00000 0.00000 -0.22294 0.00000 0.00000 -0.22294 0.00000 0.00000 0.00000 0.44214 0.00000 0.00000 0.44214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00848 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28599E+00 :EFG003: EFG = -0.96774 *10**21 V / m**2 V20 TOT/SRF= 0.42272 0.00206 V22 TOT/SRF= -0.72368 -0.00350 V22M TOT/SRF= 0.00008 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96774 0.00008 0.00000 -0.96774 0.00000 0.00000 0.00008 0.47962 0.00000 0.00000 0.47962 0.00000 0.00000 0.00000 0.48812 0.00000 0.00000 0.48812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00878 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14648E+00 :EFG004: EFG = -11.36660 *10**21 V / m**2 V20 TOT/SRF= 4.92802 0.02763 V22 TOT/SRF= -8.52141 -0.04784 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.36660 -0.00002 0.00000 -11.36660 0.00000 0.00000 -0.00002 5.67621 0.00000 0.00000 5.67621 0.00000 0.00000 0.00000 5.69039 0.00000 0.00000 5.69039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 107.659 -107.659 -0.018 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3881309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3881309E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2312564E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2312564E-04 :DEN : DENSITY INTEGRALS = -24455.79178843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29430 -0.29430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61316 -0.61316 :VZERO:v0,v0c,v0x -1.07139 -0.29430 -0.77708 v5,v5c,v5x -1.07139 -0.29430 -0.77708 :VZERY:v0,v0c,v0x -1.42042 -0.61316 -0.80726 v5,v5c,v5x -1.42042 -0.61316 -0.80726 :VZERX:v0,v0c,v0x -0.45090 0.20481 -0.65571 v5,v5c,v5x -0.45090 0.20481 -0.65571 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2945120 -3.2945040 -3.2938510 -3.2938411 -3.2885111 :EIG00006: -3.2885012 -3.2880059 -3.2879974 -3.2812257 -3.2806099 :EIG00011: -3.2806066 -3.2800470 -2.0545368 -2.0544562 -2.0543942 :EIG00016: -2.0543216 -2.0542677 -2.0542535 -2.0542397 -2.0542376 :EIG00021: -2.0542368 -2.0542347 -2.0540913 -2.0540884 -2.0537166 :EIG00026: -2.0536673 -2.0535892 -2.0534628 -2.0532703 -2.0531763 :EIG00031: -2.0531382 -2.0531169 -1.5165818 -1.5070480 -0.4594472 :EIG00036: -0.4589927 -0.4476738 -0.4104241 -0.4090257 -0.4090221 :EIG00041: -0.3377492 -0.2444488 -0.2242655 -0.2074009 0.1743984 :EIG00046: 0.1770086 0.2063018 0.2911437 0.3045132 0.3137855 :EIG00051: 0.3311743 0.3311771 0.3594251 0.3774789 0.3774858 :EIG00056: 0.3975967 0.4246895 0.4324135 0.4375012 0.4513358 :EIG00061: 0.4534101 0.4820492 0.5035062 0.5058634 0.5281908 :EIG00066: 0.5344914 0.5345623 0.5523588 0.5540037 0.5540082 :EIG00071: 0.5669171 0.5973582 0.6093939 0.6193913 0.7028530 :EIG00076: 0.7245640 0.7245650 0.7508845 0.7815563 0.8173594 :EIG00081: 0.8334193 0.8748197 0.9122224 0.9224965 0.9243936 :EIG00086: 0.9274813 0.9274864 0.9340668 0.9631396 0.9995461 :EIG00091: 1.0028258 1.0745803 1.0746357 1.0746376 1.1034496 :EIG00096: 1.1051322 1.1140211 1.1232931 1.1272965 1.1327747 :EIG00101: 1.1398696 1.1398709 1.1448692 1.1481343 1.1496989 :EIG00106: 1.1550385 1.1610781 1.2116502 1.2116545 1.2177608 :EIG00111: 1.2527056 1.2719110 1.3019618 1.3742788 1.3742810 :EIG00116: 1.4371070 1.4492752 1.4827018 1.5021724 1.5062664 :EIG00121: 1.5127958 1.5343997 1.5381193 1.5561037 1.5561064 :EIG00126: 1.5800448 1.6044253 1.6079583 1.6478261 1.6579349 :EIG00131: 1.7175475 1.7262766 1.7602301 1.8059354 1.8725868 :EIG00136: 1.8881904 1.9161372 1.9314714 1.9412137 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447145 0.484447 2.00000000 :BAN00061: 61 0.450829 0.492417 2.00000000 :BAN00062: 62 0.474806 0.501026 2.00000000 :BAN00063: 63 0.482941 0.515654 2.00000000 :BAN00064: 64 0.491828 0.522171 2.00000000 :BAN00065: 65 0.496502 0.532928 2.00000000 :BAN00066: 66 0.497153 0.546459 2.00000000 :BAN00067: 67 0.501722 0.547142 2.00000000 :BAN00068: 68 0.501723 0.554452 1.86180352 :BAN00069: 69 0.543747 0.588578 0.11047102 :BAN00070: 70 0.545385 0.604231 0.02772547 :BAN00071: 71 0.566144 0.625008 0.00000000 :BAN00072: 72 0.590980 0.631057 0.00000000 :BAN00073: 73 0.600476 0.657356 0.00000000 :BAN00074: 74 0.612134 0.666446 0.00000000 :BAN00075: 75 0.616889 0.702853 0.00000000 Energy to separate low and high energystates: 0.12439 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54817 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.154630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3779 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3380 1.2747 1.2748 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0785 -0.2978 6.0551 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3518 6.3149 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ001: -0.23106 -0.24260 0.47366 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.154847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3782 0.0251 2.1387 2.1387 2.1050 1.3326 1.1580 1.3379 1.2747 1.2750 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2978 6.0551 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3518 6.3151 0.4515 0.0191 0.3600 VXX VYY VZZ UP TO R :VZZ002: -0.22375 -0.24466 0.46841 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.773072 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540910.0197 0.0116 0.5168 0.5121 0.5121 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1456 -0.2598 0.0129 -0.4496 9.9602 -2.0538 0.0004 -1.6276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5280 0.3174 0.0595 0.4429 0.0113 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -0.97127 -0.00004 0.48200 0.48927 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051313 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1985 0.0218 1.6582 1.6424 1.6424 0.0433 0.0399 0.0454 0.0454 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5083 4.7660 -0.4249 0.0060 -0.2781 0.0010 -0.2840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2764 0.1770 0.3192 0.1925 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.31689 -0.00008 5.64914 5.66776 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.363553256 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052521816 Ry :2S 001: 2S -58.983770245 Ry :2PP001: 2P* -50.786144965 Ry :2P 001: 2P -49.870910397 Ry :3S 001: 3S -5.750561579 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052521536 Ry :2S 002: 2S -58.983770315 Ry :2PP002: 2P* -50.786144978 Ry :2P 002: 2P -49.870910415 Ry :3S 002: 3S -5.750562501 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 191.869 191.869 0.010 0.000 :1S 003: 1S -858.619479001 Ry :2S 003: 2S -108.097195144 Ry :2PP003: 2P* -96.577947084 Ry :2P 003: 2P -93.896147995 Ry :3S 003: 3S -12.970509869 Ry :3PP003: 3P* -9.100056580 Ry :3P 003: 3P -8.730037904 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.475771419 Ry :2S 004: 2S -430.982104428 Ry :2PP004: 2P* -406.100021128 Ry :2P 004: 2P -378.078800751 Ry :3S 004: 3S -90.167105747 Ry :3PP004: 3P* -79.704656097 Ry :3P 004: 3P -74.291195755 Ry :3DD004: 3D* -55.868047016 Ry :3D 004: 3D -54.712753003 Ry :4S 004: 4S -16.879440912 Ry :4PP004: 4P* -13.075921651 Ry :4P 004: 4P -11.938421232 Ry :4DD004: 4D* -5.717068906 Ry :4D 004: 4D -5.523962357 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518612 0.000000 14798.259067 14803.777680 :RTO002: 2 5.518614 0.000000 14798.259048 14803.777663 :RTO003: 3 40.660056 0.000000 34820.864735 34861.524791 :RTO004: 4 272.441376 0.000000 320142.193073 320414.634449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1860425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1538850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7722454 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.2004790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7719192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0485528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002941 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006619 :DIS : CHARGE DISTANCE ( 0.0006619 for atom 4 spin 1) 0.0003036 :BIG check (qbig,qrms,qtot) 0.221D-03 0.254D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63474 DISTAN 0.107D-02 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.104D+00 0.200D+00 0.139D+00 0.104D+00 :DIRM : MEMORY 5/8 RESCALE 3.118 RED 0.485 PRED 0.533 NEXT 0.721 :INFO : DMIXM and Projections 0.104D+00 0.721D+00 :DIRP : |BROYD|= 0.757D-03 |PRATT|= 0.279D-03 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.755D-03 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1997093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720015 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0487257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 84.210 84.210 -0.008 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.008 0.000 84.210 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.008000000 0.000000000 84.210000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE022: 22. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54557E+00 :EFG001: EFG = 0.44367 *10**21 V / m**2 V20 TOT/SRF= 0.38423 -0.00926 V22 TOT/SRF= 0.00289 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21895 0.00000 0.00000 -0.21895 0.00000 0.00000 0.00000 -0.22473 0.00000 0.00000 -0.22473 0.00000 0.00000 0.00000 0.44367 0.00000 0.00000 0.44367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01302 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54557E+00 :EFG002: EFG = 0.44290 *10**21 V / m**2 V20 TOT/SRF= 0.38356 -0.00926 V22 TOT/SRF= 0.00350 0.00004 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21795 0.00000 0.00000 -0.21795 0.00000 0.00000 0.00000 -0.22495 0.00000 0.00000 -0.22495 0.00000 0.00000 0.00000 0.44290 0.00000 0.00000 0.44290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01582 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28603E+00 :EFG003: EFG = -0.97068 *10**21 V / m**2 V20 TOT/SRF= 0.42388 0.00207 V22 TOT/SRF= -0.72595 -0.00351 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97068 -0.00003 0.00000 -0.97068 0.00000 0.00000 -0.00003 0.48123 0.00000 0.00000 0.48123 0.00000 0.00000 0.00000 0.48945 0.00000 0.00000 0.48945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00848 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14645E+00 :EFG004: EFG = -11.37292 *10**21 V / m**2 V20 TOT/SRF= 4.93142 0.02764 V22 TOT/SRF= -8.52577 -0.04786 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.37292 -0.00001 0.00000 -11.37292 0.00000 0.00000 -0.00001 5.67861 0.00000 0.00000 5.67861 0.00000 0.00000 0.00000 5.69431 0.00000 0.00000 5.69431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 108.179 -108.179 0.039 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3881203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3881203E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2313501E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2313501E-04 :DEN : DENSITY INTEGRALS = -24455.79228487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29426 -0.29426 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61315 -0.61315 :VZERO:v0,v0c,v0x -1.07135 -0.29426 -0.77709 v5,v5c,v5x -1.07135 -0.29426 -0.77709 :VZERY:v0,v0c,v0x -1.42041 -0.61315 -0.80726 v5,v5c,v5x -1.42041 -0.61315 -0.80726 :VZERX:v0,v0c,v0x -0.45090 0.20480 -0.65570 v5,v5c,v5x -0.45090 0.20480 -0.65570 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944763 -3.2944738 -3.2938151 -3.2938109 -3.2884753 :EIG00006: -3.2884709 -3.2879699 -3.2879672 -3.2811956 -3.2805797 :EIG00011: -3.2805765 -3.2800168 -2.0544646 -2.0543841 -2.0543234 :EIG00016: -2.0542508 -2.0541956 -2.0541813 -2.0541675 -2.0541655 :EIG00021: -2.0541646 -2.0541626 -2.0540205 -2.0540176 -2.0536459 :EIG00026: -2.0535966 -2.0535184 -2.0533921 -2.0531976 -2.0531035 :EIG00031: -2.0530654 -2.0530441 -1.5166012 -1.5070673 -0.4594688 :EIG00036: -0.4590147 -0.4476848 -0.4104405 -0.4090475 -0.4090441 :EIG00041: -0.3377157 -0.2444140 -0.2242273 -0.2073696 0.1744225 :EIG00046: 0.1770255 0.2063299 0.2911583 0.3045304 0.3138139 :EIG00051: 0.3312029 0.3312072 0.3594498 0.3775081 0.3775144 :EIG00056: 0.3976324 0.4247113 0.4324413 0.4375322 0.4513651 :EIG00061: 0.4534376 0.4820713 0.5035344 0.5058913 0.5282176 :EIG00066: 0.5345227 0.5345900 0.5523834 0.5540302 0.5540318 :EIG00071: 0.5669044 0.5973940 0.6094238 0.6194265 0.7028760 :EIG00076: 0.7245840 0.7245866 0.7508965 0.7815623 0.8173586 :EIG00081: 0.8334226 0.8748286 0.9122441 0.9224958 0.9243713 :EIG00086: 0.9274780 0.9274830 0.9340625 0.9631395 0.9995604 :EIG00091: 1.0028046 1.0745517 1.0746090 1.0746109 1.1034262 :EIG00096: 1.1051027 1.1140297 1.1232590 1.1272637 1.1327483 :EIG00101: 1.1398435 1.1398447 1.1448533 1.1481007 1.1496615 :EIG00106: 1.1550238 1.1610491 1.2116686 1.2116729 1.2177420 :EIG00111: 1.2527099 1.2719305 1.3019623 1.3742779 1.3742798 :EIG00116: 1.4371180 1.4492910 1.4827168 1.5021717 1.5062839 :EIG00121: 1.5128112 1.5344129 1.5381275 1.5560953 1.5560981 :EIG00126: 1.5800679 1.6044399 1.6079472 1.6478500 1.6579609 :EIG00131: 1.7175510 1.7262714 1.7602354 1.8059514 1.8725962 :EIG00136: 1.8882019 1.9161394 1.9314804 1.9412173 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447177 0.484478 2.00000000 :BAN00061: 61 0.450855 0.492444 2.00000000 :BAN00062: 62 0.474833 0.501054 2.00000000 :BAN00063: 63 0.482957 0.515682 2.00000000 :BAN00064: 64 0.491858 0.522201 2.00000000 :BAN00065: 65 0.496533 0.532960 2.00000000 :BAN00066: 66 0.497184 0.546489 2.00000000 :BAN00067: 67 0.501749 0.547174 2.00000000 :BAN00068: 68 0.501751 0.554485 1.86179487 :BAN00069: 69 0.543772 0.588588 0.11046583 :BAN00070: 70 0.545412 0.604250 0.02773930 :BAN00071: 71 0.566169 0.625018 0.00000000 :BAN00072: 72 0.590998 0.631071 0.00000000 :BAN00073: 73 0.600469 0.657374 0.00000000 :BAN00074: 74 0.612129 0.666470 0.00000000 :BAN00075: 75 0.616921 0.702876 0.00000000 Energy to separate low and high energystates: 0.12442 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54820 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.155131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3824 6.3785 0.0251 2.1387 2.1387 2.1050 1.3325 1.1579 1.3379 1.2748 1.2752 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2536 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2467 0.3273 0.3519 6.3154 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.21757 -0.24304 0.46061 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.153987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3824 6.3773 0.0251 2.1387 2.1387 2.1050 1.3325 1.1578 1.3380 1.2747 1.2744 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0785 -0.2977 6.0551 -3.2535 0.0630 -0.2909 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2467 0.3273 0.3519 6.3143 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.24080 -0.23542 0.47622 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.773020 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540910.0197 0.0116 0.5167 0.5121 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1456 -0.2598 0.0129 -0.4497 9.9602 -2.0537 0.0004 -1.6277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5280 0.3174 0.0595 0.4430 0.0113 0.4741 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96984 -0.00030 0.48109 0.48875 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051406 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1986 0.0218 1.6582 1.6424 1.6424 0.0433 0.0399 0.0455 0.0454 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5084 4.7660 -0.4250 0.0060 -0.2780 0.0010 -0.2840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1770 0.3193 0.1926 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.31730 0.00037 5.64897 5.66833 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.358647714 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052492356 Ry :2S 001: 2S -58.983748106 Ry :2PP001: 2P* -50.786122006 Ry :2P 001: 2P -49.870887505 Ry :3S 001: 3S -5.750536153 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052477303 Ry :2S 002: 2S -58.983733241 Ry :2PP002: 2P* -50.786107070 Ry :2P 002: 2P -49.870872576 Ry :3S 002: 3S -5.750524415 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 192.272 192.272 -0.022 0.000 :1S 003: 1S -858.619389309 Ry :2S 003: 2S -108.097111403 Ry :2PP003: 2P* -96.577862389 Ry :2P 003: 2P -93.896063425 Ry :3S 003: 3S -12.970435939 Ry :3PP003: 3P* -9.099982914 Ry :3P 003: 3P -8.729964500 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.475986549 Ry :2S 004: 2S -430.982299794 Ry :2PP004: 2P* -406.100221229 Ry :2P 004: 2P -378.078999244 Ry :3S 004: 3S -90.167249470 Ry :3PP004: 3P* -79.704802431 Ry :3P 004: 3P -74.291339321 Ry :3DD004: 3D* -55.868198372 Ry :3D 004: 3D -54.712903408 Ry :4S 004: 4S -16.879516019 Ry :4PP004: 4P* -13.075993907 Ry :4P 004: 4P -11.938489653 Ry :4DD004: 4D* -5.717129957 Ry :4D 004: 4D -5.524022230 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518516 0.000000 14798.259059 14803.777576 :RTO002: 2 5.518515 0.000000 14798.258987 14803.777502 :RTO003: 3 40.658939 0.000000 34820.864331 34861.523270 :RTO004: 4 272.442553 0.000000 320142.202739 320414.645292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1867846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1541692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1530258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721928 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1997093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720015 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0487257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001861 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004723 :DIS : CHARGE DISTANCE ( 0.0005713 for atom 2 spin 1) 0.0003509 :BIG check (qbig,qrms,qtot) 0.190D-03 0.271D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63462 DISTAN 0.766D-03 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.919D-01 0.200D+00 0.316D+00 0.919D-01 :DIRM : MEMORY 6/8 RESCALE 3.176 RED 1.135 PRED 0.721 NEXT 0.316 :INFO : DMIXM and Projections 0.919D-01 0.316D+00 :DIRP : |BROYD|= 0.963D-03 |PRATT|= 0.180D-03 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.757D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1988947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720986 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331589 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 84.093 84.093 0.017 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.017 0.000 84.093 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.017000000 0.000000000 84.093000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE023: 23. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54560E+00 :EFG001: EFG = 0.44501 *10**21 V / m**2 V20 TOT/SRF= 0.38539 -0.00926 V22 TOT/SRF= 0.00402 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21848 0.00000 0.00000 -0.21848 0.00000 0.00000 0.00000 -0.22652 0.00000 0.00000 -0.22652 0.00000 0.00000 0.00000 0.44501 0.00000 0.00000 0.44501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01806 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54559E+00 :EFG002: EFG = 0.44439 *10**21 V / m**2 V20 TOT/SRF= 0.38486 -0.00926 V22 TOT/SRF= 0.00446 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21774 0.00000 0.00000 -0.21774 0.00000 0.00000 0.00000 -0.22665 0.00000 0.00000 -0.22665 0.00000 0.00000 0.00000 0.44439 0.00000 0.00000 0.44439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.02005 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97421 *10**21 V / m**2 V20 TOT/SRF= 0.42528 0.00207 V22 TOT/SRF= -0.72867 -0.00353 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97421 -0.00003 0.00000 -0.97421 0.00000 0.00000 -0.00003 0.48314 0.00000 0.00000 0.48314 0.00000 0.00000 0.00000 0.49107 0.00000 0.00000 0.49107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00814 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14643E+00 :EFG004: EFG = -11.38105 *10**21 V / m**2 V20 TOT/SRF= 4.93578 0.02765 V22 TOT/SRF= -8.53137 -0.04787 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38105 0.00000 0.00000 -11.38105 0.00000 0.00000 0.00000 5.68170 0.00000 0.00000 5.68170 0.00000 0.00000 0.00000 5.69934 0.00000 0.00000 5.69934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00155 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 109.250 -109.250 -0.007 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880985E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314590E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314590E-04 :DEN : DENSITY INTEGRALS = -24455.78820282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29424 -0.29424 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07133 -0.29424 -0.77709 v5,v5c,v5x -1.07133 -0.29424 -0.77709 :VZERY:v0,v0c,v0x -1.42040 -0.61314 -0.80725 v5,v5c,v5x -1.42040 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45089 0.20478 -0.65568 v5,v5c,v5x -0.45089 0.20478 -0.65568 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944785 -3.2944750 -3.2938156 -3.2938139 -3.2884757 :EIG00006: -3.2884742 -3.2879719 -3.2879688 -3.2811980 -3.2805821 :EIG00011: -3.2805789 -3.2800193 -2.0543857 -2.0543053 -2.0542461 :EIG00016: -2.0541735 -2.0541167 -2.0541024 -2.0540886 -2.0540866 :EIG00021: -2.0540857 -2.0540837 -2.0539432 -2.0539404 -2.0535687 :EIG00026: -2.0535194 -2.0534413 -2.0533149 -2.0531178 -2.0530237 :EIG00031: -2.0529857 -2.0529644 -1.5166135 -1.5070797 -0.4594817 :EIG00036: -0.4590278 -0.4476901 -0.4104512 -0.4090607 -0.4090575 :EIG00041: -0.3376824 -0.2443761 -0.2241877 -0.2073364 0.1744412 :EIG00046: 0.1770435 0.2063504 0.2911765 0.3045479 0.3138284 :EIG00051: 0.3312176 0.3312235 0.3594704 0.3775318 0.3775376 :EIG00056: 0.3976406 0.4247137 0.4324687 0.4375402 0.4513705 :EIG00061: 0.4534439 0.4820760 0.5035402 0.5058928 0.5282205 :EIG00066: 0.5345247 0.5345885 0.5523829 0.5540315 0.5540327 :EIG00071: 0.5668943 0.5973974 0.6094263 0.6194342 0.7028969 :EIG00076: 0.7245950 0.7245991 0.7509099 0.7815617 0.8173589 :EIG00081: 0.8334228 0.8748298 0.9122511 0.9225005 0.9243589 :EIG00086: 0.9274760 0.9274809 0.9340614 0.9631417 0.9995658 :EIG00091: 1.0027908 1.0745316 1.0745861 1.0745881 1.1034049 :EIG00096: 1.1050771 1.1140365 1.1232292 1.1272339 1.1327251 :EIG00101: 1.1398187 1.1398198 1.1448349 1.1480696 1.1496270 :EIG00106: 1.1550150 1.1610225 1.2116859 1.2116904 1.2177256 :EIG00111: 1.2527189 1.2719509 1.3019676 1.3742757 1.3742774 :EIG00116: 1.4371314 1.4493045 1.4827313 1.5021692 1.5063012 :EIG00121: 1.5128250 1.5344244 1.5381354 1.5560846 1.5560876 :EIG00126: 1.5800828 1.6044549 1.6079349 1.6478700 1.6579792 :EIG00131: 1.7175559 1.7262646 1.7602396 1.8059631 1.8726037 :EIG00136: 1.8882101 1.9161418 1.9314898 1.9412208 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447183 0.484483 2.00000000 :BAN00061: 61 0.450858 0.492448 2.00000000 :BAN00062: 62 0.474838 0.501059 2.00000000 :BAN00063: 63 0.482959 0.515691 2.00000000 :BAN00064: 64 0.491861 0.522212 2.00000000 :BAN00065: 65 0.496538 0.532962 2.00000000 :BAN00066: 66 0.497188 0.546500 2.00000000 :BAN00067: 67 0.501753 0.547176 2.00000000 :BAN00068: 68 0.501755 0.554486 1.86174061 :BAN00069: 69 0.543773 0.588591 0.11050946 :BAN00070: 70 0.545414 0.604255 0.02774993 :BAN00071: 71 0.566171 0.625020 0.00000000 :BAN00072: 72 0.590999 0.631073 0.00000000 :BAN00073: 73 0.600461 0.657380 0.00000000 :BAN00074: 74 0.612121 0.666481 0.00000000 :BAN00075: 75 0.616924 0.702897 0.00000000 Energy to separate low and high energystates: 0.12443 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54820 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.154094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3824 6.3774 0.0251 2.1387 2.1387 2.1050 1.3324 1.1578 1.3380 1.2748 1.2744 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2468 0.3273 0.3519 6.3144 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.24070 -0.23333 0.47403 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.155220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3824 6.3786 0.0251 2.1387 2.1387 2.1050 1.3325 1.1579 1.3380 1.2749 1.2752 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2536 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2468 0.3273 0.3519 6.3155 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.22093 -0.24015 0.46108 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540710.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4496 9.9602 -2.0537 0.0004 -1.6277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5279 0.3174 0.0595 0.4430 0.0113 0.4741 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96792 0.00031 0.48001 0.48791 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051449 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1986 0.0218 1.6582 1.6424 1.6424 0.0433 0.0399 0.0455 0.0454 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5084 4.7660 -0.4250 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1770 0.3193 0.1926 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.31827 -0.00030 5.64936 5.66892 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.354903157 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052485748 Ry :2S 001: 2S -58.983749039 Ry :2PP001: 2P* -50.786122191 Ry :2P 001: 2P -49.870887748 Ry :3S 001: 3S -5.750527489 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052504356 Ry :2S 002: 2S -58.983766737 Ry :2PP002: 2P* -50.786140089 Ry :2P 002: 2P -49.870905626 Ry :3S 002: 3S -5.750539729 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.002 193.002 0.003 0.000 :1S 003: 1S -858.619295912 Ry :2S 003: 2S -108.097023608 Ry :2PP003: 2P* -96.577773750 Ry :2P 003: 2P -93.895974894 Ry :3S 003: 3S -12.970355317 Ry :3PP003: 3P* -9.099902552 Ry :3P 003: 3P -8.729884352 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476234634 Ry :2S 004: 2S -430.982524752 Ry :2PP004: 2P* -406.100451674 Ry :2P 004: 2P -378.079227822 Ry :3S 004: 3S -90.167414608 Ry :3PP004: 3P* -79.704970603 Ry :3P 004: 3P -74.291504262 Ry :3DD004: 3D* -55.868372352 Ry :3D 004: 3D -54.713076282 Ry :4S 004: 4S -16.879599602 Ry :4PP004: 4P* -13.076073995 Ry :4P 004: 4P -11.938565085 Ry :4DD004: 4D* -5.717196260 Ry :4D 004: 4D -5.524087088 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518495 0.000000 14798.259185 14803.777680 :RTO002: 2 5.518484 0.000000 14798.259310 14803.777794 :RTO003: 3 40.657613 0.000000 34820.863997 34861.521611 :RTO004: 4 272.443501 0.000000 320142.214199 320414.657700 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1868672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1531324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1542583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720529 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1988947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720986 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000464 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002298 :DIS : CHARGE DISTANCE ( 0.0004485 for atom 1 spin 1) 0.0002435 :BIG check (qbig,qrms,qtot) 0.149D-03 0.214D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63433 DISTAN 0.439D-03 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.111D+00 0.200D+00 0.336D+00 0.111D+00 :DIRM : MEMORY 7/8 RESCALE 3.274 RED 0.828 PRED 0.316 NEXT 0.298 :INFO : DMIXM and Projections 0.111D+00 0.298D+00 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.128D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.498D-03 |PRATT|= 0.758D-03 ANGLE= 67.9 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1987979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537124 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.752 83.752 -0.004 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.004 0.000 83.752 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.004000000 0.000000000 83.752000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE024: 24. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54559E+00 :EFG001: EFG = 0.44516 *10**21 V / m**2 V20 TOT/SRF= 0.38552 -0.00927 V22 TOT/SRF= 0.00380 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21878 0.00000 0.00000 -0.21878 0.00000 0.00000 0.00000 -0.22638 0.00000 0.00000 -0.22638 0.00000 0.00000 0.00000 0.44516 0.00000 0.00000 0.44516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01707 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54559E+00 :EFG002: EFG = 0.44401 *10**21 V / m**2 V20 TOT/SRF= 0.38452 -0.00927 V22 TOT/SRF= 0.00468 0.00004 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21732 0.00000 0.00000 -0.21732 0.00000 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 0.44401 0.00000 0.00000 0.44401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.02110 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97478 *10**21 V / m**2 V20 TOT/SRF= 0.42551 0.00208 V22 TOT/SRF= -0.72911 -0.00353 V22M TOT/SRF= -0.00008 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97478 -0.00008 0.00000 -0.97478 0.00000 0.00000 -0.00008 0.48344 0.00000 0.00000 0.48344 0.00000 0.00000 0.00000 0.49134 0.00000 0.00000 0.49134 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00810 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14644E+00 :EFG004: EFG = -11.38310 *10**21 V / m**2 V20 TOT/SRF= 4.93687 0.02764 V22 TOT/SRF= -8.53280 -0.04787 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38310 0.00001 0.00000 -11.38310 0.00000 0.00000 0.00001 5.68250 0.00000 0.00000 5.68250 0.00000 0.00000 0.00000 5.70060 0.00000 0.00000 5.70060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 109.655 -109.655 0.029 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880887E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314784E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314784E-04 :DEN : DENSITY INTEGRALS = -24455.78584677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29425 -0.29425 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07134 -0.29425 -0.77709 v5,v5c,v5x -1.07134 -0.29425 -0.77709 :VZERY:v0,v0c,v0x -1.42039 -0.61314 -0.80725 v5,v5c,v5x -1.42039 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45089 0.20478 -0.65567 v5,v5c,v5x -0.45089 0.20478 -0.65567 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944842 -3.2944807 -3.2938213 -3.2938197 -3.2884815 :EIG00006: -3.2884799 -3.2879777 -3.2879746 -3.2812020 -3.2805862 :EIG00011: -3.2805829 -3.2800234 -2.0543844 -2.0543039 -2.0542450 :EIG00016: -2.0541724 -2.0541153 -2.0541010 -2.0540872 -2.0540852 :EIG00021: -2.0540843 -2.0540823 -2.0539421 -2.0539393 -2.0535676 :EIG00026: -2.0535183 -2.0534402 -2.0533139 -2.0531163 -2.0530222 :EIG00031: -2.0529842 -2.0529629 -1.5166113 -1.5070776 -0.4594784 :EIG00036: -0.4590245 -0.4476883 -0.4104496 -0.4090576 -0.4090544 :EIG00041: -0.3376816 -0.2443739 -0.2241861 -0.2073350 0.1744404 :EIG00046: 0.1770456 0.2063489 0.2911792 0.3045492 0.3138257 :EIG00051: 0.3312157 0.3312215 0.3594705 0.3775314 0.3775373 :EIG00056: 0.3976353 0.4247099 0.4324696 0.4375368 0.4513671 :EIG00061: 0.4534404 0.4820749 0.5035377 0.5058876 0.5282161 :EIG00066: 0.5345198 0.5345839 0.5523785 0.5540277 0.5540288 :EIG00071: 0.5668968 0.5973919 0.6094223 0.6194302 0.7028983 :EIG00076: 0.7245953 0.7245992 0.7509110 0.7815616 0.8173608 :EIG00081: 0.8334231 0.8748289 0.9122479 0.9225031 0.9243630 :EIG00086: 0.9274767 0.9274816 0.9340640 0.9631431 0.9995640 :EIG00091: 1.0027934 1.0745344 1.0745860 1.0745880 1.1034039 :EIG00096: 1.1050760 1.1140370 1.1232282 1.1272321 1.1327238 :EIG00101: 1.1398164 1.1398174 1.1448324 1.1480672 1.1496245 :EIG00106: 1.1550174 1.1610206 1.2116867 1.2116913 1.2177249 :EIG00111: 1.2527226 1.2719525 1.3019705 1.3742745 1.3742762 :EIG00116: 1.4371328 1.4493039 1.4827318 1.5021682 1.5063029 :EIG00121: 1.5128246 1.5344245 1.5381345 1.5560834 1.5560863 :EIG00126: 1.5800815 1.6044564 1.6079339 1.6478699 1.6579764 :EIG00131: 1.7175567 1.7262641 1.7602401 1.8059620 1.8726031 :EIG00136: 1.8882094 1.9161422 1.9314898 1.9412222 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447180 0.484479 2.00000000 :BAN00061: 61 0.450854 0.492446 2.00000000 :BAN00062: 62 0.474835 0.501056 2.00000000 :BAN00063: 63 0.482958 0.515690 2.00000000 :BAN00064: 64 0.491856 0.522210 2.00000000 :BAN00065: 65 0.496534 0.532957 2.00000000 :BAN00066: 66 0.497184 0.546500 2.00000000 :BAN00067: 67 0.501750 0.547170 2.00000000 :BAN00068: 68 0.501752 0.554480 1.86172403 :BAN00069: 69 0.543769 0.588591 0.11052549 :BAN00070: 70 0.545410 0.604254 0.02775048 :BAN00071: 71 0.566167 0.625020 0.00000000 :BAN00072: 72 0.590997 0.631073 0.00000000 :BAN00073: 73 0.600463 0.657380 0.00000000 :BAN00074: 74 0.612123 0.666480 0.00000000 :BAN00075: 75 0.616920 0.702898 0.00000000 Energy to separate low and high energystates: 0.12443 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54820 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.155176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3824 6.3785 0.0251 2.1387 2.1387 2.1050 1.3324 1.1579 1.3382 1.2749 1.2752 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2536 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2468 0.3273 0.3519 6.3155 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.22349 -0.24747 0.47097 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.154372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3824 6.3777 0.0251 2.1387 2.1387 2.1050 1.3323 1.1579 1.3383 1.2748 1.2745 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2536 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2468 0.3273 0.3519 6.3147 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.24703 -0.24061 0.48764 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540710.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4496 9.9602 -2.0537 0.0004 -1.6277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5278 0.3174 0.0595 0.4430 0.0113 0.4741 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96475 0.00019 0.47834 0.48641 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051436 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1986 0.0218 1.6582 1.6424 1.6424 0.0433 0.0399 0.0455 0.0454 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5084 4.7660 -0.4250 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1770 0.3193 0.1926 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.31851 0.00019 5.64964 5.66887 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.355027644 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052498582 Ry :2S 001: 2S -58.983763822 Ry :2PP001: 2P* -50.786136754 Ry :2P 001: 2P -49.870902328 Ry :3S 001: 3S -5.750540619 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052495761 Ry :2S 002: 2S -58.983760634 Ry :2PP002: 2P* -50.786133618 Ry :2P 002: 2P -49.870899188 Ry :3S 002: 3S -5.750537105 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.250 193.250 -0.016 0.000 :1S 003: 1S -858.619300223 Ry :2S 003: 2S -108.097026824 Ry :2PP003: 2P* -96.577777203 Ry :2P 003: 2P -93.895978316 Ry :3S 003: 3S -12.970354251 Ry :3PP003: 3P* -9.099901450 Ry :3P 003: 3P -8.729883163 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476268832 Ry :2S 004: 2S -430.982556296 Ry :2PP004: 2P* -406.100483815 Ry :2P 004: 2P -378.079259756 Ry :3S 004: 3S -90.167439225 Ry :3PP004: 3P* -79.704995579 Ry :3P 004: 3P -74.291528835 Ry :3DD004: 3D* -55.868398009 Ry :3D 004: 3D -54.713101805 Ry :4S 004: 4S -16.879612372 Ry :4PP004: 4P* -13.076086144 Ry :4P 004: 4P -11.938576449 Ry :4DD004: 4D* -5.717205922 Ry :4D 004: 4D -5.524096493 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518318 0.000000 14798.259212 14803.777531 :RTO002: 2 5.518330 0.000000 14798.259219 14803.777550 :RTO003: 3 40.657181 0.000000 34820.864127 34861.521309 :RTO004: 4 272.443631 0.000000 320142.215816 320414.659447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1866116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720057 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1987979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537124 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001712 :DIS : CHARGE DISTANCE ( 0.0004123 for atom 1 spin 1) 0.0001936 :BIG check (qbig,qrms,qtot) 0.137D-03 0.162D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63416 DISTAN 0.371D-03 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.208D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.335D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.144D+00 0.200D+00 0.416D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.346 RED 0.770 PRED 0.298 NEXT 0.241 :INFO : DMIXM and Projections 0.144D+00 0.241D+00 :DIRP : |BROYD|= 0.305D-03 |PRATT|= 0.144D-03 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.579D-03 |PRATT|= 0.758D-03 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1988276 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537186 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720843 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.595 83.595 0.013 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.013 0.000 83.595 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.013000000 0.000000000 83.595000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE025: 25. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54559E+00 :EFG001: EFG = 0.44563 *10**21 V / m**2 V20 TOT/SRF= 0.38593 -0.00928 V22 TOT/SRF= 0.00435 0.00004 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21846 0.00000 0.00000 -0.21846 0.00000 0.00000 0.00000 -0.22717 0.00000 0.00000 -0.22717 0.00000 0.00000 0.00000 0.44563 0.00000 0.00000 0.44563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01954 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54559E+00 :EFG002: EFG = 0.44608 *10**21 V / m**2 V20 TOT/SRF= 0.38631 -0.00928 V22 TOT/SRF= 0.00400 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21903 0.00000 0.00000 -0.21903 0.00000 0.00000 0.00000 -0.22704 0.00000 0.00000 -0.22704 0.00000 0.00000 0.00000 0.44608 0.00000 0.00000 0.44608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01795 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97438 *10**21 V / m**2 V20 TOT/SRF= 0.42536 0.00208 V22 TOT/SRF= -0.72880 -0.00353 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97438 0.00001 0.00000 -0.97438 0.00000 0.00000 0.00001 0.48322 0.00000 0.00000 0.48322 0.00000 0.00000 0.00000 0.49117 0.00000 0.00000 0.49117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00816 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14644E+00 :EFG004: EFG = -11.38536 *10**21 V / m**2 V20 TOT/SRF= 4.93801 0.02764 V22 TOT/SRF= -8.53440 -0.04786 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38536 0.00000 0.00000 -11.38536 0.00000 0.00000 0.00000 5.68344 0.00000 0.00000 5.68344 0.00000 0.00000 0.00000 5.70192 0.00000 0.00000 5.70192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 109.900 -109.900 -0.015 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719198E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880745E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314814E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314814E-04 :DEN : DENSITY INTEGRALS = -24455.78318655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29425 -0.29425 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07134 -0.29425 -0.77709 v5,v5c,v5x -1.07134 -0.29425 -0.77709 :VZERY:v0,v0c,v0x -1.42040 -0.61314 -0.80725 v5,v5c,v5x -1.42040 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45089 0.20478 -0.65567 v5,v5c,v5x -0.45089 0.20478 -0.65567 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944716 -3.2944682 -3.2938086 -3.2938072 -3.2884687 :EIG00006: -3.2884673 -3.2879649 -3.2879620 -3.2811936 -3.2805778 :EIG00011: -3.2805745 -3.2800150 -2.0544103 -2.0543298 -2.0542708 :EIG00016: -2.0541983 -2.0541412 -2.0541270 -2.0541132 -2.0541111 :EIG00021: -2.0541103 -2.0541082 -2.0539680 -2.0539651 -2.0535935 :EIG00026: -2.0535442 -2.0534661 -2.0533397 -2.0531422 -2.0530481 :EIG00031: -2.0530101 -2.0529888 -1.5166106 -1.5070769 -0.4594749 :EIG00036: -0.4590209 -0.4476883 -0.4104492 -0.4090546 -0.4090513 :EIG00041: -0.3376888 -0.2443811 -0.2241945 -0.2073424 0.1744376 :EIG00046: 0.1770453 0.2063455 0.2911785 0.3045469 0.3138267 :EIG00051: 0.3312156 0.3312213 0.3594681 0.3775275 0.3775336 :EIG00056: 0.3976418 0.4247125 0.4324651 0.4375424 0.4513725 :EIG00061: 0.4534447 0.4820804 0.5035431 0.5058958 0.5282234 :EIG00066: 0.5345268 0.5345912 0.5523879 0.5540336 0.5540343 :EIG00071: 0.5669040 0.5974027 0.6094304 0.6194382 0.7028977 :EIG00076: 0.7245977 0.7246015 0.7509088 0.7815651 0.8173633 :EIG00081: 0.8334259 0.8748302 0.9122494 0.9225040 0.9243685 :EIG00086: 0.9274776 0.9274828 0.9340681 0.9631434 0.9995637 :EIG00091: 1.0027965 1.0745392 1.0745859 1.0745879 1.1034025 :EIG00096: 1.1050737 1.1140364 1.1232264 1.1272295 1.1327205 :EIG00101: 1.1398127 1.1398138 1.1448296 1.1480633 1.1496211 :EIG00106: 1.1550204 1.1610171 1.2116845 1.2116893 1.2177230 :EIG00111: 1.2527255 1.2719499 1.3019724 1.3742718 1.3742736 :EIG00116: 1.4371300 1.4493000 1.4827292 1.5021668 1.5063015 :EIG00121: 1.5128215 1.5344216 1.5381293 1.5560831 1.5560861 :EIG00126: 1.5800805 1.6044552 1.6079335 1.6478666 1.6579706 :EIG00131: 1.7175556 1.7262642 1.7602399 1.8059599 1.8726003 :EIG00136: 1.8882078 1.9161412 1.9314863 1.9412252 ******************************************************** :KPT : NUMBER OF K-POINTS: 155 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.447185 0.484485 2.00000000 :BAN00061: 61 0.450858 0.492451 2.00000000 :BAN00062: 62 0.474840 0.501062 2.00000000 :BAN00063: 63 0.482964 0.515695 2.00000000 :BAN00064: 64 0.491862 0.522215 2.00000000 :BAN00065: 65 0.496540 0.532964 2.00000000 :BAN00066: 66 0.497190 0.546504 2.00000000 :BAN00067: 67 0.501757 0.547179 2.00000000 :BAN00068: 68 0.501758 0.554490 1.85967552 :BAN00069: 69 0.543776 0.588597 0.11257354 :BAN00070: 70 0.545417 0.604259 0.02775094 :BAN00071: 71 0.566172 0.625026 0.00000000 :BAN00072: 72 0.591003 0.631079 0.00000000 :BAN00073: 73 0.600470 0.657384 0.00000000 :BAN00074: 74 0.612130 0.666483 0.00000000 :BAN00075: 75 0.616928 0.702898 0.00000000 Energy to separate low and high energystates: 0.12443 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54821 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.154606 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3623 6.3824 6.3779 0.0251 2.1387 2.1387 2.1050 1.3325 1.1578 1.3380 1.2748 1.2748 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.2468 0.3273 0.3519 6.3149 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.23046 -0.23683 0.46729 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.154669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3623 6.3824 6.3780 0.0251 2.1387 2.1387 2.1050 1.3325 1.1578 1.3380 1.2749 1.2748 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2837 0.2468 0.3273 0.3519 6.3150 0.4516 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.22933 -0.23723 0.46655 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.772906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1984 1.540810.0197 0.0116 0.5167 0.5120 0.5120 2.0056 2.0053 2.0017 2.0017 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4496 9.9602 -2.0537 0.0004 -1.6277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0529 0.3135 1.5279 0.3174 0.0595 0.4430 0.0113 0.4741 QXX QXY QYY QZZ UP TO R :VZZ003: -0.96785 0.00009 0.48003 0.48782 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051444 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1986 0.0218 1.6582 1.6424 1.6424 0.0433 0.0399 0.0455 0.0454 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5084 4.7660 -0.4250 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1770 0.3193 0.1926 0.3778 0.0208 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -11.31820 -0.00006 5.64944 5.66876 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.355714940 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052468674 Ry :2S 001: 2S -58.983736800 Ry :2PP001: 2P* -50.786109153 Ry :2P 001: 2P -49.870874781 Ry :3S 001: 3S -5.750526155 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052469490 Ry :2S 002: 2S -58.983737791 Ry :2PP002: 2P* -50.786110117 Ry :2P 002: 2P -49.870875747 Ry :3S 002: 3S -5.750527425 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.376 193.376 0.008 0.000 :1S 003: 1S -858.619344032 Ry :2S 003: 2S -108.097066127 Ry :2PP003: 2P* -96.577817336 Ry :2P 003: 2P -93.896018339 Ry :3S 003: 3S -12.970381530 Ry :3PP003: 3P* -9.099928542 Ry :3P 003: 3P -8.729909982 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476268248 Ry :2S 004: 2S -430.982558164 Ry :2PP004: 2P* -406.100485021 Ry :2P 004: 2P -378.079261175 Ry :3S 004: 3S -90.167447149 Ry :3PP004: 3P* -79.705003214 Ry :3P 004: 3P -74.291536721 Ry :3DD004: 3D* -55.868405081 Ry :3D 004: 3D -54.713108973 Ry :4S 004: 4S -16.879622224 Ry :4PP004: 4P* -13.076095772 Ry :4P 004: 4P -11.938585899 Ry :4DD004: 4D* -5.717214581 Ry :4D 004: 4D -5.524105064 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.518529 0.000000 14798.258932 14803.777461 :RTO002: 2 5.518536 0.000000 14798.258926 14803.777462 :RTO003: 3 40.657877 0.000000 34820.864541 34861.522418 :RTO004: 4 272.444079 0.000000 320142.215419 320414.659498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1868523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1988276 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537186 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720843 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0489792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001143 :DIS : CHARGE DISTANCE ( 0.0001143 for atom 4 spin 1) 0.0000477 :BIG check (qbig,qrms,qtot) 0.381D-04 0.435D-04 0.477D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63376 DISTAN 0.234D-03 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.482D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.288D+00 0.200D+00 0.176D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 3.238 RED 0.256 PRED 0.241 NEXT 0.567 :INFO : DMIXM and Projections 0.176D+00 0.567D+00 :DIRP : |BROYD|= 0.315D-03 |PRATT|= 0.107D-03 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.237D-03 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1987972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720747 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14331707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.476 83.476 -0.007 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.007 0.000 83.476 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.007000000 0.000000000 83.476000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE026: 26. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54559E+00 :EFG001: EFG = 0.44543 *10**21 V / m**2 V20 TOT/SRF= 0.38575 -0.00929 V22 TOT/SRF= 0.00459 0.00004 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21812 0.00000 0.00000 -0.21812 0.00000 0.00000 0.00000 -0.22731 0.00000 0.00000 -0.22731 0.00000 0.00000 0.00000 0.44543 0.00000 0.00000 0.44543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.02063 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54558E+00 :EFG002: EFG = 0.44650 *10**21 V / m**2 V20 TOT/SRF= 0.38668 -0.00929 V22 TOT/SRF= 0.00377 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21948 0.00000 0.00000 -0.21948 0.00000 0.00000 0.00000 -0.22702 0.00000 0.00000 -0.22702 0.00000 0.00000 0.00000 0.44650 0.00000 0.00000 0.44650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01689 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97446 *10**21 V / m**2 V20 TOT/SRF= 0.42539 0.00208 V22 TOT/SRF= -0.72886 -0.00354 V22M TOT/SRF= 0.00007 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97446 0.00007 0.00000 -0.97446 0.00000 0.00000 0.00007 0.48326 0.00000 0.00000 0.48326 0.00000 0.00000 0.00000 0.49120 0.00000 0.00000 0.49120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00814 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14645E+00 :EFG004: EFG = -11.38798 *10**21 V / m**2 V20 TOT/SRF= 4.93933 0.02764 V22 TOT/SRF= -8.53625 -0.04786 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38798 -0.00001 0.00000 -11.38798 0.00000 0.00000 -0.00001 5.68453 0.00000 0.00000 5.68453 0.00000 0.00000 0.00000 5.70345 0.00000 0.00000 5.70345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.094 -110.094 -0.024 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2719097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880598E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880598E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314897E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314897E-04 :DEN : DENSITY INTEGRALS = -24455.78128513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29425 -0.29425 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07134 -0.29425 -0.77709 v5,v5c,v5x -1.07134 -0.29425 -0.77709 :VZERY:v0,v0c,v0x -1.42040 -0.61314 -0.80725 v5,v5c,v5x -1.42040 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45089 0.20478 -0.65567 v5,v5c,v5x -0.45089 0.20478 -0.65567 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2944682 -3.2944647 -3.2938053 -3.2938036 -3.2884653 :EIG00006: -3.2884637 -3.2879616 -3.2879584 -3.2811897 -3.2805739 :EIG00011: -3.2805706 -3.2800111 -2.0544213 -2.0543407 -2.0542818 :EIG00016: -2.0542092 -2.0541521 -2.0541379 -2.0541241 -2.0541220 :EIG00021: -2.0541212 -2.0541191 -2.0539789 -2.0539760 -2.0536045 :EIG00026: -2.0535552 -2.0534771 -2.0533507 -2.0531530 -2.0530590 :EIG00031: -2.0530209 -2.0529996 -1.5166116 -1.5070780 -0.4594742 :EIG00036: -0.4590202 -0.4476889 -0.4104500 -0.4090543 -0.4090510 :EIG00041: -0.3376910 -0.2443832 -0.2241972 -0.2073450 0.1744370 :EIG00046: 0.1770459 0.2063445 0.2911789 0.3045466 0.3138266 :EIG00051: 0.3312158 0.3312216 0.3594674 0.3775264 0.3775327 :EIG00056: 0.3976435 0.4247137 0.4324639 0.4375448 0.4513748 :EIG00061: 0.4534465 0.4820836 0.5035461 0.5058978 0.5282252 :EIG00066: 0.5345294 0.5345938 0.5523904 0.5540358 0.5540365 :EIG00071: 0.5669071 0.5974057 0.6094333 0.6194411 0.7028980 :EIG00076: 0.7245989 0.7246027 0.7509086 0.7815666 0.8173648 :EIG00081: 0.8334270 0.8748310 0.9122495 0.9225047 0.9243705 :EIG00086: 0.9274779 0.9274831 0.9340702 0.9631435 0.9995634 :EIG00091: 1.0027974 1.0745402 1.0745837 1.0745857 1.1033996 :EIG00096: 1.1050700 1.1140372 1.1232227 1.1272253 1.1327164 :EIG00101: 1.1398082 1.1398093 1.1448262 1.1480582 1.1496161 :EIG00106: 1.1550212 1.1610125 1.2116840 1.2116889 1.2177202 :EIG00111: 1.2527275 1.2719493 1.3019735 1.3742698 1.3742716 :EIG00116: 1.4371290 1.4492984 1.4827285 1.5021656 1.5063020 :EIG00121: 1.5128205 1.5344206 1.5381268 1.5560819 1.5560850 :EIG00126: 1.5800803 1.6044555 1.6079322 1.6478659 1.6579685 :EIG00131: 1.7175553 1.7262636 1.7602400 1.8059594 1.8725997 :EIG00136: 1.8882076 1.9161405 1.9314850 1.9412271 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.445185 0.482907 2.00000000 :BAN00061: 61 0.450314 0.491361 2.00000000 :BAN00062: 62 0.475843 0.501072 2.00000000 :BAN00063: 63 0.483278 0.513382 2.00000000 :BAN00064: 64 0.493182 0.522478 2.00000000 :BAN00065: 65 0.497171 0.531983 2.00000000 :BAN00066: 66 0.497714 0.543499 2.00000000 :BAN00067: 67 0.502211 0.546107 2.00000000 :BAN00068: 68 0.502212 0.554461 1.90020635 :BAN00069: 69 0.542120 0.588281 0.08764239 :BAN00070: 70 0.543757 0.599546 0.01215126 :BAN00071: 71 0.566394 0.626646 0.00000000 :BAN00072: 72 0.594722 0.631838 0.00000000 :BAN00073: 73 0.605752 0.664519 0.00000000 :BAN00074: 74 0.611592 0.665952 0.00000000 :BAN00075: 75 0.615565 0.702898 0.00000000 Energy to separate low and high energystates: 0.12443 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54858 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.151117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3625 6.3827 6.3740 0.0251 2.1389 2.1386 2.1052 1.3341 1.1560 1.3345 1.2741 1.2752 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.2470 0.3275 0.3520 6.3110 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.16402 -0.09568 0.25970 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.151179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3625 6.3827 6.3740 0.0251 2.1389 2.1386 2.1052 1.3341 1.1560 1.3345 1.2741 1.2753 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0551 -3.2535 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2839 0.2470 0.3275 0.3520 6.3110 0.4515 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.16165 -0.09632 0.25797 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.774096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.541710.0198 0.0116 0.5176 0.5119 0.5122 2.0056 2.0053 2.0017 2.0018 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4496 9.9602 -2.0537 0.0004 -1.6277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0530 0.3141 1.5289 0.3176 0.0596 0.4431 0.0112 0.4740 QXX QXY QYY QZZ UP TO R :VZZ003: -1.10919 0.00010 0.59160 0.51760 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051877 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9431 0.1989 0.0219 1.6582 1.6424 1.6425 0.0433 0.0399 0.0455 0.0457 0.0245 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5084 4.7660 -0.4250 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2765 0.1771 0.3194 0.1929 0.3781 0.0209 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30418 -0.00009 5.73134 5.57284 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.356229124 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052459635 Ry :2S 001: 2S -58.983729393 Ry :2PP001: 2P* -50.786101474 Ry :2P 001: 2P -49.870867126 Ry :3S 001: 3S -5.750522355 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052459368 Ry :2S 002: 2S -58.983729566 Ry :2PP002: 2P* -50.786101574 Ry :2P 002: 2P -49.870867232 Ry :3S 002: 3S -5.750523586 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 193.488 193.488 0.014 0.000 :1S 003: 1S -858.619362915 Ry :2S 003: 2S -108.097083069 Ry :2PP003: 2P* -96.577834625 Ry :2P 003: 2P -93.896035581 Ry :3S 003: 3S -12.970393148 Ry :3PP003: 3P* -9.099940061 Ry :3P 003: 3P -8.729921373 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476272843 Ry :2S 004: 2S -430.982564767 Ry :2PP004: 2P* -406.100491093 Ry :2P 004: 2P -378.079267417 Ry :3S 004: 3S -90.167458133 Ry :3PP004: 3P* -79.705013988 Ry :3P 004: 3P -74.291547665 Ry :3DD004: 3D* -55.868415467 Ry :3D 004: 3D -54.713119427 Ry :4S 004: 4S -16.879633465 Ry :4PP004: 4P* -13.076106741 Ry :4P 004: 4P -11.938596615 Ry :4DD004: 4D* -5.717224415 Ry :4D 004: 4D -5.524114789 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.521985 0.000000 14798.258847 14803.780832 :RTO002: 2 5.521997 0.000000 14798.258823 14803.780820 :RTO003: 3 40.664140 0.000000 34820.864729 34861.528869 :RTO004: 4 272.444277 0.000000 320142.215268 320414.659545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1951837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1502176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7732685 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0494682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1987972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1537229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7720747 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010945 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003894 :DIS : CHARGE DISTANCE ( 0.0030929 for atom 1 spin 1) 0.0017436 :BIG check (qbig,qrms,qtot) 0.103D-02 0.146D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63340 DISTAN 0.224D-02 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.191D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1990084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721046 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14350607 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 83.394 83.394 -0.010 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.010 0.000 83.394 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.010000000 0.000000000 83.394000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces --------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54554E+00 :EFG001: EFG = 0.44009 *10**21 V / m**2 V20 TOT/SRF= 0.38113 -0.00935 V22 TOT/SRF= 0.00361 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21643 0.00000 0.00000 -0.21643 0.00000 0.00000 0.00000 -0.22366 0.00000 0.00000 -0.22366 0.00000 0.00000 0.00000 0.44009 0.00000 0.00000 0.44009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.01643 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.54554E+00 :EFG002: EFG = 0.44109 *10**21 V / m**2 V20 TOT/SRF= 0.38200 -0.00934 V22 TOT/SRF= 0.00285 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21770 0.00000 0.00000 -0.21770 0.00000 0.00000 0.00000 -0.22340 0.00000 0.00000 -0.22340 0.00000 0.00000 0.00000 0.44109 0.00000 0.00000 0.44109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.01292 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.28607E+00 :EFG003: EFG = -0.97803 *10**21 V / m**2 V20 TOT/SRF= 0.42604 0.00207 V22 TOT/SRF= -0.73205 -0.00355 V22M TOT/SRF= 0.00007 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97803 0.00007 0.00000 -0.97803 0.00000 0.00000 0.00007 0.48608 0.00000 0.00000 0.48608 0.00000 0.00000 0.00000 0.49195 0.00000 0.00000 0.49195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00600 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.14648E+00 :EFG004: EFG = -11.38766 *10**21 V / m**2 V20 TOT/SRF= 4.93727 0.02762 V22 TOT/SRF= -8.53712 -0.04784 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -11.38766 -0.00001 0.00000 -11.38766 0.00000 0.00000 -0.00001 5.68659 0.00000 0.00000 5.68659 0.00000 0.00000 0.00000 5.70107 0.00000 0.00000 5.70107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 111.335 -111.335 -0.018 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2719004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2718994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2718994E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3880414E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314927E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2314927E-04 :DEN : DENSITY INTEGRALS = -24455.77183515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.29434 -0.29434 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.61314 -0.61314 :VZERO:v0,v0c,v0x -1.07143 -0.29434 -0.77709 v5,v5c,v5x -1.07143 -0.29434 -0.77709 :VZERY:v0,v0c,v0x -1.42039 -0.61314 -0.80725 v5,v5c,v5x -1.42039 -0.61314 -0.80725 :VZERX:v0,v0c,v0x -0.45090 0.20477 -0.65567 v5,v5c,v5x -0.45090 0.20477 -0.65567 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)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2946186 -3.2946178 -3.2939568 -3.2939558 -3.2886174 :EIG00006: -3.2886164 -3.2881126 -3.2881122 -3.2813189 -3.2807032 :EIG00011: -3.2806998 -3.2801404 -2.0544028 -2.0543230 -2.0542649 :EIG00016: -2.0541924 -2.0541345 -2.0541194 -2.0541057 -2.0541044 :EIG00021: -2.0541027 -2.0541015 -2.0539621 -2.0539592 -2.0535876 :EIG00026: -2.0535384 -2.0534602 -2.0533338 -2.0531345 -2.0530404 :EIG00031: -2.0530023 -2.0529811 -1.5165738 -1.5070402 -0.4594351 :EIG00036: -0.4589825 -0.4476600 -0.4104181 -0.4090147 -0.4090131 :EIG00041: -0.3376998 -0.2443831 -0.2242018 -0.2073452 0.1744090 :EIG00046: 0.1770404 0.2063109 0.2911828 0.3045421 0.3137634 :EIG00051: 0.3311570 0.3311601 0.3594426 0.3774997 0.3775031 :EIG00056: 0.3975230 0.4246370 0.4324545 0.4374443 0.4512755 :EIG00061: 0.4533572 0.4820097 0.5034528 0.5057825 0.5281200 :EIG00066: 0.5344087 0.5344745 0.5522787 0.5539373 0.5539376 :EIG00071: 0.5669122 0.5972621 0.6093172 0.6193192 0.7028792 :EIG00076: 0.7245555 0.7245576 0.7509108 0.7815386 0.8173670 :EIG00081: 0.8334112 0.8748013 0.9121876 0.9225217 0.9244076 :EIG00086: 0.9274852 0.9274877 0.9340779 0.9631526 0.9995290 :EIG00091: 1.0028310 1.0745781 1.0746164 1.0746175 1.1034265 :EIG00096: 1.1051084 1.1140286 1.1232639 1.1272636 1.1327527 :EIG00101: 1.1398390 1.1398396 1.1448366 1.1480987 1.1496580 :EIG00106: 1.1550460 1.1610477 1.2116755 1.2116778 1.2177453 :EIG00111: 1.2527364 1.2719448 1.3019861 1.3742732 1.3742741 :EIG00116: 1.4371367 1.4492894 1.4827243 1.5021650 1.5062955 :EIG00121: 1.5128108 1.5344128 1.5381308 1.5560835 1.5560851 :EIG00126: 1.5800420 1.6044504 1.6079385 1.6478445 1.6579398 :EIG00131: 1.7175612 1.7262645 1.7602347 1.8059402 1.8725950 :EIG00136: 1.8881940 1.9161431 1.9314881 1.9412204 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.445084 0.482819 2.00000000 :BAN00061: 61 0.450225 0.491264 2.00000000 :BAN00062: 62 0.475789 0.500980 2.00000000 :BAN00063: 63 0.483244 0.513303 2.00000000 :BAN00064: 64 0.493071 0.522347 2.00000000 :BAN00065: 65 0.497062 0.531863 2.00000000 :BAN00066: 66 0.497599 0.543362 2.00000000 :BAN00067: 67 0.502113 0.546003 2.00000000 :BAN00068: 68 0.502114 0.554322 1.89983691 :BAN00069: 69 0.541991 0.588251 0.08816339 :BAN00070: 70 0.543655 0.599480 0.01199970 :BAN00071: 71 0.566338 0.626595 0.00000000 :BAN00072: 72 0.594655 0.631788 0.00000000 :BAN00073: 73 0.605740 0.664461 0.00000000 :BAN00074: 74 0.611473 0.665890 0.00000000 :BAN00075: 75 0.615446 0.702879 0.00000000 Energy to separate low and high energystates: 0.12441 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54847 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.152243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3625 6.3827 6.3751 0.0251 2.1389 2.1386 2.1052 1.3343 1.1562 1.3350 1.2742 1.2754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.2470 0.3275 0.3520 6.3121 0.4514 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.16857 -0.10148 0.27005 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.152182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3625 6.3827 6.3751 0.0251 2.1389 2.1386 2.1052 1.3343 1.1562 1.3349 1.2742 1.2754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2839 0.2470 0.3275 0.3520 6.3120 0.4514 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.16615 -0.10151 0.26766 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.773788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.541510.0198 0.0116 0.5175 0.5119 0.5121 2.0056 2.0053 2.0017 2.0018 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4495 9.9602 -2.0537 0.0004 -1.6276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0530 0.3141 1.5286 0.3175 0.0596 0.4430 0.0112 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -1.10793 -0.00008 0.59081 0.51712 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1987 0.0219 1.6582 1.6424 1.6425 0.0433 0.0399 0.0455 0.0457 0.0244 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8536 -1.5083 4.7660 -0.4249 0.0060 -0.2780 0.0010 -0.2839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0335 0.2764 0.1771 0.3193 0.1927 0.3780 0.0209 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30488 -0.00002 5.73165 5.57323 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.361707837 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052668846 Ry :2S 001: 2S -58.983932799 Ry :2PP001: 2P* -50.786306446 Ry :2P 001: 2P -49.871071945 Ry :3S 001: 3S -5.750672479 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.052665367 Ry :2S 002: 2S -58.983929842 Ry :2PP002: 2P* -50.786303394 Ry :2P 002: 2P -49.871068902 Ry :3S 002: 3S -5.750671343 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 194.236 194.236 0.011 0.000 :1S 003: 1S -858.619337804 Ry :2S 003: 2S -108.097060223 Ry :2PP003: 2P* -96.577811402 Ry :2P 003: 2P -93.896012408 Ry :3S 003: 3S -12.970374655 Ry :3PP003: 3P* -9.099921662 Ry :3P 003: 3P -8.729903082 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.476229331 Ry :2S 004: 2S -430.982521646 Ry :2PP004: 2P* -406.100447880 Ry :2P 004: 2P -378.079224235 Ry :3S 004: 3S -90.167415933 Ry :3PP004: 3P* -79.704971741 Ry :3P 004: 3P -74.291505470 Ry :3DD004: 3D* -55.868373133 Ry :3D 004: 3D -54.713077110 Ry :4S 004: 4S -16.879592674 Ry :4PP004: 4P* -13.076066019 Ry :4P 004: 4P -11.938555983 Ry :4DD004: 4D* -5.717183993 Ry :4D 004: 4D -5.524074400 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.522226 0.000000 14798.260062 14803.782288 :RTO002: 2 5.522232 0.000000 14798.260021 14803.782253 :RTO003: 3 40.663640 0.000000 34820.864563 34861.528203 :RTO004: 4 272.441856 0.000000 320142.215074 320414.656930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.1925662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.1512202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7729612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0492622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98794 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.1990084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.1536353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007841 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002168 :DIS : CHARGE DISTANCE ( 0.0020999 for atom 2 spin 1) 0.0011866 :BIG check (qbig,qrms,qtot) 0.700D-03 0.994D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63340 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 4.25617 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.480D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.356D-01 0.200D+00 0.220D+00 0.356D-01 :DIRM : MEMORY 1/8 RESCALE 4.798 RED 0.703 PRED 1.000 NEXT 0.455 :INFO : DMIXM and Projections 0.356D-01 0.455D+00 :DIRP : |BROYD|= 0.638D-03 |PRATT|= 0.276D-03 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.121D-02 ANGLE= 3.2 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.1994232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1534616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.1534544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7721698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0490329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.14350716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 82.901 82.901 -0.007 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.007 0.000 82.901 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.007000000 0.000000000 82.901000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces