------- pcg.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuCoGa5( PRL 100, 075403 2008 A.Hiess ) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 820.27051 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 100 Factor: 2.00 ATOMNUMBER= 1 Pu1 VCOUL-ZERO = 0.24434E+00 :EFG001: EFG = 8.65516 *10**21 V / m**2 V20 TOT/SRF= 7.49559 0.01767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.32758 0.00000 0.00000 -4.32758 0.00000 0.00000 0.00000 -4.32758 0.00000 0.00000 -4.32758 0.00000 0.00000 0.00000 8.65516 0.00000 0.00000 8.65516 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 = 0.00000 ATOMNUMBER= 2 Co1 VCOUL-ZERO = 0.59736E+00 :EFG002: EFG = -1.36912 *10**21 V / m**2 V20 TOT/SRF= -1.18569 -0.07882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.68456 0.00000 0.00000 0.68456 0.00000 0.00000 0.00000 0.68456 0.00000 0.00000 0.68456 0.00000 0.00000 0.00000 -1.36912 0.00000 0.00000 -1.36912 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 = 0.00000 ATOMNUMBER= 3 Ga1 VCOUL-ZERO = 0.44848E+00 :EFG003: EFG = 8.75671 *10**21 V / m**2 V20 TOT/SRF= 7.58353 0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.37835 0.00000 0.00000 -4.37835 0.00000 0.00000 0.00000 -4.37835 0.00000 0.00000 -4.37835 0.00000 0.00000 0.00000 8.75671 0.00000 0.00000 8.75671 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 = 0.00000 ATOMNUMBER= 4 Ga2 VCOUL-ZERO = 0.42743E+00 :EFG004: EFG = 13.26550 *10**21 V / m**2 V20 TOT/SRF= -4.14487 0.01962 V22 TOT/SRF= -10.87247 -0.01183 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.47943 0.00000 0.00000 -8.47943 0.00000 0.00000 0.00000 13.26550 0.00000 0.00000 13.26550 0.00000 0.00000 0.00000 -4.78608 0.00000 0.00000 -4.78608 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 = 0.27842 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 176.478 0.000 0.000 -176.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3441304E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3441304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2307074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2307074E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1685540E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1685540E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3151669E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3151669E-03 :DEN : DENSITY INTEGRALS = -31340.01453654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.18974 0.30229 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -2.09333 -1.18974 -0.90359 v5,v5c,v5x -0.40394 0.30229 -0.70623 :VZERY:v0,v0c,v0x -0.77127 0.00000 -0.77127 v5,v5c,v5x -0.77127 0.00000 -0.77127 :VZERX:v0,v0c,v0x -3.17865 -2.15163 -1.02702 v5,v5c,v5x -1.21016 -0.55592 -0.65424 ------- pcg.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0001: E( 2)= 0.3000 APW+lo :E2_0001: E( 2)= -7.0275 E(BOTTOM)= -7.032 E(TOP)= -7.023 LOCAL ORBITAL :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8085 E(BOTTOM)= -3.084 E(TOP)= -2.533 LOCAL ORBITAL :E1_0001: E( 1)= -0.7500 E(BOTTOM)= -1.434 E(TOP)= -0.066 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6400 E(BOTTOM)= 0.390 E(TOP)= 0.890 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Co1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -6.3345 E(BOTTOM)= -6.340 E(TOP)= -6.329 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.6400 E(BOTTOM)= -3.659 E(TOP)= -3.621 LOCAL ORBITAL :E2_0002: E( 2)= 0.5075 E(BOTTOM)= 0.305 E(TOP)= 0.710 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -6.2880 E(BOTTOM)= -6.300 E(TOP)= -6.276 LOCAL ORBITAL :E2_0003: E( 2)= -0.4610 E(BOTTOM)= -0.590 E(TOP)= -0.332 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0004: E( 1)= 0.3000 APW+lo :E1_0004: E( 1)= -6.3040 E(BOTTOM)= -6.316 E(TOP)= -6.292 LOCAL ORBITAL :E2_0004: E( 2)= -0.4780 E(BOTTOM)= -0.608 E(TOP)= -0.348 APW+lo :E2_0004: E( 2)= 0.3000 LOCAL ORBITAL :E0_0004: E( 0)= 0.3000 APW+lo K= 0.03571 0.03571 0.05556 1 :RKM : MATRIX SIZE 1278LOs: 123 RKM= 9.49 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -7.0301925 -7.0298070 -7.0298069 -7.0240793 -7.0220954 :EIG00006: -6.3337960 -6.3074027 -6.3074010 -6.3073523 -6.3073507 :EIG00011: -6.3014904 -6.3014686 -6.3008644 -6.3008477 -6.2986244 :EIG00016: -6.2986227 -6.2985185 -6.2985168 -6.2892534 -6.2849949 :EIG00021: -6.2849948 -3.6393659 -3.6393659 -3.6313754 -2.7650047 :EIG00026: -0.7944827 -0.7760219 -0.7758802 -0.4693683 -0.4642734 :EIG00031: -0.4626597 -0.4608761 -0.4605774 -0.4589439 -0.4587992 :EIG00036: -0.4564098 -0.4520703 -0.4520508 -0.4508948 -0.4507566 :EIG00041: -0.4451977 -0.4450695 -0.4444164 -0.4419493 -0.4419171 :EIG00046: -0.4377970 -0.4369112 -0.4349530 -0.4340448 -0.4324936 :EIG00051: -0.4303308 -0.4294910 -0.4294260 -0.1497688 0.0964847 :EIG00056: 0.1476987 0.2605750 0.4310508 0.4390605 0.4600782 :EIG00061: 0.4760794 0.4892817 0.4970693 0.5243962 0.5273551 :EIG00066: 0.6077894 0.6128517 0.6129405 0.6527622 0.6701906 :EIG00071: 0.6703378 0.6859320 0.6870554 0.7286619 0.7291585 :EIG00076: 0.7483800 0.8178874 0.8258995 0.8862376 0.9025371 :EIG00081: 0.9089006 1.0069982 1.0277784 1.0543657 1.0955544 :EIG00086: 1.1158842 1.1182336 1.2225706 1.2974103 1.3343935 :EIG00091: 1.3384996 1.3683381 1.3959328 1.4336301 1.4369397 :EIG00096: 1.4484155 1.4701069 1.4950309 1.7408561 1.7695286 :EIG00101: 1.7736041 1.8357789 1.8501097 1.8935133 1.9630474 :EIG00106: 2.0001065 2.0160361 2.1072358 2.1578644 2.1836274 :EIG00111: 2.2202762 2.2878733 2.3229375 2.3445476 2.3540244 :EIG00116: 2.4313004 2.4594832 2.4609430 2.4825628 2.5083758 :EIG00121: 2.5181796 2.5480302 2.5577509 2.5750890 2.5988621 :EIG00126: 2.6046512 2.6848204 2.7196513 2.7230100 2.7670708 :EIG00131: 2.7710097 2.8367279 2.8768169 2.8986784 2.9099624 :EIG00136: 2.9232683 2.9329286 2.9566839 3.0001820 3.0084214 :EIG00141: 3.0190659 3.0231659 3.0446314 3.0623928 3.0640679 :EIG00146: 3.0915174 3.1100416 3.1144270 3.1534388 3.1582120 :EIG00151: 3.1652788 3.1755900 3.1987487 3.2020738 3.2279433 :EIG00156: 3.2546409 3.2752618 3.2900209 3.3357759 3.3569680 :EIG00161: 3.3798137 3.4212871 3.4384475 3.4558334 3.4616665 ******************************************************** :KPT : NUMBER OF K-POINTS: 140 ------- pcg.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.38384999999994 SPIN-ORBIT EIGENVALUES: K= 0.03571 0.03571 0.05556 1 MATRIX SIZE= 336 WEIGHT= 8.00 EIGENVALUES ARE: -7.4415159 -7.4415159 -7.4360129 -7.4360129 -6.7590405 -6.7590405 -6.7574853 -6.7574853 -6.7520690 -6.7520690 -6.4770650 -6.4770650 -6.4770506 -6.4770506 -6.4769996 -6.4769995 -6.4769423 -6.4769422 -6.4610602 -6.4610602 -6.3337740 -6.3337740 -6.2181173 -6.2181173 -6.2180539 -6.2180539 -6.2179996 -6.2179996 -6.2179307 -6.2179307 -6.2129367 -6.2129367 -6.2128908 -6.2128908 -6.2127447 -6.2127447 -6.2127181 -6.2127180 -6.2008902 -6.2008902 -6.1980702 -6.1980702 -3.7258896 -3.7258896 -3.5949985 -3.5949985 -3.5895514 -3.5895514 -2.7650047 -2.7650047 -1.3556482 -1.3554663 -0.6269281 -0.6269212 -0.6105186 -0.6105146 -0.4785127 -0.4785127 -0.4771670 -0.4771670 -0.4748758 -0.4748757 -0.4733289 -0.4733289 -0.4724046 -0.4724046 -0.4715637 -0.4715637 -0.4687413 -0.4687412 -0.4663821 -0.4663819 -0.4586657 -0.4586657 -0.4559547 -0.4559547 -0.4457042 -0.4457040 -0.4427632 -0.4427632 -0.4409413 -0.4409413 -0.4383151 -0.4383151 -0.4376211 -0.4376211 -0.4369433 -0.4369433 -0.4352676 -0.4352676 -0.4338981 -0.4338980 -0.4297629 -0.4297629 -0.4297536 -0.4297536 -0.4283513 -0.4283513 -0.4243384 -0.4243383 -0.4195657 -0.4195657 -0.4193139 -0.4193139 -0.4179233 -0.4179233 -0.1497233 -0.1497232 0.0965862 0.0965878 0.1476296 0.1476314 0.2605666 0.2605667 0.4307849 0.4307850 0.4388182 0.4388183 0.4592194 0.4592205 0.4750439 0.4750455 0.4884052 0.4884066 0.4964584 0.4964590 0.5214209 0.5214209 0.5273869 0.5273869 0.5851287 0.5851287 0.5886002 0.5886005 0.6299043 0.6299051 0.6434136 0.6434136 0.6714162 0.6714163 0.6796688 0.6796688 0.6893991 0.6893991 0.6959001 0.6959002 0.7293235 0.7293236 0.7323870 0.7323872 0.7564315 0.7564316 0.8202404 0.8202405 0.8265202 0.8265216 0.8842184 0.8842244 0.9024076 0.9024091 0.9089244 0.9089244 1.0041270 1.0041286 1.0240130 1.0240174 1.0561654 1.0561660 1.0796939 1.0797030 1.1181455 1.1181467 1.1298583 1.1298587 1.2232415 1.2232416 1.2970299 1.2970300 1.3324279 1.3324284 1.3404281 1.3404286 1.3683151 1.3683157 1.3953178 1.3953189 1.4322934 1.4322955 1.4361031 1.4361037 1.4502390 1.4502396 1.4704147 1.4704148 1.4955196 1.4955197 ******************************************************** ------- pcg.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00132: 132 0.539788 0.585129 1.00000000 :BAN00133: 133 0.553458 0.594495 1.00000000 :BAN00134: 134 0.553458 0.594496 1.00000000 :BAN00135: 135 0.558714 0.629904 0.98727739 :BAN00136: 136 0.558714 0.629905 0.98727566 :BAN00137: 137 0.603033 0.643414 0.74190437 :BAN00138: 138 0.603033 0.643414 0.74190146 :BAN00139: 139 0.609000 0.671416 0.20679384 :BAN00140: 140 0.609000 0.671416 0.20679279 :BAN00141: 141 0.615161 0.681020 0.06402747 :BAN00142: 142 0.615161 0.681020 0.06402700 :BAN00143: 143 0.643712 0.705764 0.00000000 :BAN00144: 144 0.643712 0.705764 0.00000000 :BAN00145: 145 0.675829 0.716037 0.00000000 :BAN00146: 146 0.675829 0.716037 0.00000000 :BAN00147: 147 0.683363 0.752895 0.00000000 Energy to separate low and high energystates: -0.19972 :NLDA : NUMBER OF ELECTRONS = 138.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61794 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :NOE : NUMBER OF ELECTRONS = 138.000 :FER : F E R M I - ENERGY = 0.61471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 23.199827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0533 5.456610.6849 5.0032 2.0046 4.0300 0.0000 1.1377 1.1578 1.1319 2.2797 0.0000 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: 1.9594 -2.7630 5.1684 -0.8863 10.0036 -7.0258 0.0026 -0.4567 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: 0.0939 0.3023 0.2881 0.3128 0.6813 0.4211 5.0006 0.6096 :VZZ001: EFG INSIDE SPHERE 1 = -3.785367 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.661070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4776 6.5600 7.5947 0.0214 1.1849 2.3968 0.0000 1.5832 1.5606 1.4747 3.0013 0.0000 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: 2.0145 -6.2904 6.0140 -3.6261 0.0275 -0.4809 0.0077 -0.5096 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: 0.4631 0.2577 0.5460 0.3679 7.5671 0.4232 0.0137 0.4146 :VZZ002: EFG INSIDE SPHERE 2 = -1.484849 UP TO R = 2.46000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.164371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7741 6.5222 9.8625 0.0049 1.1460 2.3950 0.0000 2.0047 2.0126 1.9996 4.0045 0.0000 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: 0.0104 -0.6204 6.0050 -6.2798 9.8088 -0.4339 0.0007 -0.7020 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: 0.7636 0.2919 0.5172 0.4269 0.0537 0.4170 0.0041 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = 6.279707 UP TO R = 2.18000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.214768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7685 6.5605 9.8755 0.0086 1.2347 1.1244 1.2172 2.0072 2.0048 2.0002 2.0135 2.0025 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: 0.0083 -0.5817 6.0035 -6.2971 9.8001 -0.4508 0.0007 -0.7792 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: 0.7602 0.2432 0.5570 0.4192 0.0754 0.3983 0.0079 0.4252 VXX VYY VZZ UP TO R :VZZ004: -8.38740 12.71256 -4.32516 2.180 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 138.000000 :SUM : SUM OF EIGENVALUES = -627.607686693 ---------- Eorb.dat -------------- :EORB 0.0 ------- pcg.scfc -------- 1.ATOM Pu1 19 CORE STATES :1S 001: 1S -8973.786317620 Ry :2S 001: 2S -1688.972990298 Ry :2PP001: 2P* -1629.129453483 Ry :2P 001: 2P -1315.650088591 Ry :3S 001: 3S -428.695261213 Ry :3PP001: 3P* -401.608822704 Ry :3P 001: 3P -328.958339626 Ry :3DD001: 3D* -286.666363113 Ry :3D 001: 3D -272.118006613 Ry :4S 001: 4S -110.010471669 Ry :4PP001: 4P* -97.749603045 Ry :4P 001: 4P -78.600455807 Ry :4DD001: 4D* -59.259682995 Ry :4D 001: 4D -55.765113221 Ry :5S 001: 5S -24.000388149 Ry :5PP001: 5P* -19.168003403 Ry :5P 001: 5P -14.510295591 Ry :4FF001: 4F* -30.323026985 Ry :4F 001: 4F -29.395098235 Ry 2.ATOM Co1 4 CORE STATES :1S 002: 1S -556.786211860 Ry :2S 002: 2S -64.872631238 Ry :2PP002: 2P* -56.119396762 Ry :2P 002: 2P -55.029743378 Ry 3.ATOM Ga1 5 CORE STATES :1S 003: 1S -750.716921100 Ry :2S 003: 2S -91.773783829 Ry :2PP003: 2P* -81.128092544 Ry :2P 003: 2P -79.095399915 Ry :3S 003: 3S -9.907927874 Ry 4.ATOM Ga2 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 89.948 0.000 0.000 89.948 :1S 004: 1S -750.731846724 Ry :2S 004: 2S -91.788734198 Ry :2PP004: 2P* -81.143013584 Ry :2P 004: 2P -79.110324076 Ry :3S 004: 3S -9.923831876 Ry ------- pcg.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6476.770463 0.000000 12822696.014383 12829172.784846 :RTO002: 2 217.976267 0.000000 16769.663964 16987.640231 :RTO003: 3 19.338183 0.000000 27807.744090 27827.082272 :RTO004: 4 19.079629 0.000000 27807.718253 27826.797883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1150467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.1998048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.6610701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1642192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2146154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 276.00000 275.99860 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3787899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8394085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6280948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2102088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2358745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3239548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0384975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0438940 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0202728 :DIS : CHARGE DISTANCE ( 0.3239548 for atom 1 spin 1) 0.0696339 :BIG check (qbig,qrms,qtot) 0.108D+00 0.886D-01 0.696D-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 24.18043 DISTAN 0.540D-01 % :CHARG: CLM CHARGE TOTAL 13.88725 DISTAN 0.516D+00 % :REDuction and DMIX in Broyd: 0.9058 0.1812 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3722313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8484184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6289192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2090591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2353430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 276.00000 276.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -81926.41851595 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 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 86.530 0.000 0.000 -86.530 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 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -86.530 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 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -86.530000000 partial forces