SUMPARA running from 4 input files Summing 4 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.206095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0572 1.0910 1.0529 0.0040 0.3561 0.7349 0.0000 0.2647 0.2178 0.1902 0.3802 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: 0.0197 -0.2441 1.0413 -3.2223 0.0091 -0.2287 0.0012 -0.3881 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: 0.0375 0.3680 0.0497 0.4201 1.0439 0.5111 0.0028 0.4323 :VZZ001: EFG INSIDE SPHERE 1 = -0.106248 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.191946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2026 0.2602 1.7271 0.0016 0.0825 0.1777 0.0000 0.3460 0.3454 0.3461 0.6896 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: 0.1905 -0.2034 0.0015 -0.4464 1.7177 -1.9819 0.0001 -1.7669 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: 0.0121 0.3910 0.2587 0.3915 0.0095 0.5080 0.0015 0.5383 :VZZ002: EFG INSIDE SPHERE 2 = 1.093850 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.093509 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.3205 0.7621 0.0081 0.0021 0.2422 0.5198 0.0000 0.0008 0.0026 0.0007 0.0041 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: 0.3191 -0.7224 0.0288 -0.5872 0.0062 -0.6380 0.0015 -0.7573 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: 0.0014 0.3595 0.7333 0.3261 0.0019 0.3677 0.0006 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 0.899562 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.291911 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.3271 0.8678 0.0705 0.0253 0.2883 0.5795 0.0000 0.0105 0.0035 0.0174 0.0392 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 :EPL004: 0.3205 -1.7213 0.8278 -0.5404 0.0028 -0.6311 0.0012 -0.6511 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: 0.0066 0.3046 0.0400 0.3377 0.0677 0.3211 0.0241 0.3992 :VZZ004: EFG INSIDE SPHERE 4 = 0.832449 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 15.597799 :SUM : SUM OF EIGENVALUES = -14.060880280 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 4.303790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1121 2.0402 2.1413 0.0082 0.6692 1.3710 0.0000 0.4752 0.4414 0.3981 0.8267 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: 0.0313 -0.2294 1.9440 -3.2176 0.0180 -0.2303 0.0021 -0.4027 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: 0.0808 0.3370 0.0962 0.4055 2.1233 0.5200 0.0061 0.4332 :VZZ001: EFG INSIDE SPHERE 1 = 0.313704 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.094246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3822 0.4874 3.2202 0.0037 0.1625 0.3249 0.0000 0.6446 0.6445 0.6447 1.2863 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: 0.3605 -0.1965 0.0030 -0.4365 3.2019 -1.9819 0.0001 -1.7586 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: 0.0216 0.3789 0.4844 0.3856 0.0183 0.5086 0.0036 0.5424 :VZZ002: EFG INSIDE SPHERE 2 = -0.034176 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.047635 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5982 1.4291 0.0150 0.0039 0.4645 0.9646 0.0000 0.0015 0.0046 0.0019 0.0070 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: 0.5960 -0.7204 0.0548 -0.5927 0.0105 -0.6567 0.0028 -0.7339 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: 0.0022 0.3420 1.3742 0.3306 0.0045 0.3610 0.0011 0.3391 :VZZ003: EFG INSIDE SPHERE 3 = 0.888541 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 2.406997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.6108 1.6205 0.1250 0.0485 0.5397 1.0808 0.0000 0.0169 0.0118 0.0311 0.0653 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 :EPL004: 0.5962 -1.7247 1.5384 -0.5415 0.0060 -0.5981 0.0021 -0.6267 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: 0.0146 0.3139 0.0821 0.3427 0.1190 0.3273 0.0464 0.3923 :VZZ004: EFG INSIDE SPHERE 4 = 0.465641 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 29.570958 :SUM : SUM OF EIGENVALUES = -25.930586493 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.809476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1082 1.8503 1.8417 0.0073 0.6111 1.2392 0.0000 0.3819 0.3815 0.3328 0.7455 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: 0.0210 -0.2180 1.7583 -3.2118 0.0180 -0.2257 0.0017 -0.4366 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: 0.0872 0.3111 0.0920 0.3998 1.8238 0.5189 0.0056 0.4177 :VZZ001: EFG INSIDE SPHERE 1 = -0.288549 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.710879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3494 0.4494 2.9079 0.0035 0.1540 0.2954 0.0000 0.5815 0.5825 0.5818 1.1621 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: 0.3323 -0.1873 0.0026 -0.4440 2.8906 -1.9819 0.0001 -1.7769 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: 0.0172 0.3688 0.4468 0.3806 0.0173 0.5048 0.0034 0.5361 :VZZ002: EFG INSIDE SPHERE 2 = -1.189489 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.865506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5406 1.3068 0.0131 0.0037 0.4347 0.8721 0.0000 0.0012 0.0039 0.0018 0.0062 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: 0.5395 -0.7177 0.0501 -0.6082 0.0083 -0.6894 0.0026 -0.7025 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: 0.0011 0.3590 1.2567 0.3387 0.0048 0.3536 0.0011 0.3484 :VZZ003: EFG INSIDE SPHERE 3 = 0.041881 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 2.173448 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5515 1.4650 0.1078 0.0471 0.4887 0.9763 0.0000 0.0123 0.0167 0.0271 0.0517 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 :EPL004: 0.5371 -1.7284 1.3847 -0.5425 0.0060 -0.5759 0.0017 -0.5962 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: 0.0145 0.3080 0.0803 0.3555 0.1018 0.3377 0.0453 0.3893 :VZZ004: EFG INSIDE SPHERE 4 = 0.013166 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 26.696429 :SUM : SUM OF EIGENVALUES = -23.421270512 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.829748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0857 1.3956 1.3415 0.0052 0.4639 0.9317 0.0000 0.2439 0.3134 0.2042 0.5799 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: 0.0063 -0.2249 1.3122 -3.2032 0.0158 -0.2126 0.0010 -0.5254 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: 0.0794 0.2737 0.0833 0.4210 1.3257 0.5248 0.0042 0.3971 :VZZ001: EFG INSIDE SPHERE 1 = -0.254971 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.785199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2640 0.3516 2.1664 0.0029 0.1270 0.2246 0.0000 0.4322 0.4344 0.4329 0.8668 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: 0.2558 -0.1735 0.0017 -0.4939 2.1513 -1.9818 0.0001 -1.8797 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: 0.0082 0.3813 0.3499 0.3780 0.0150 0.5081 0.0028 0.5340 :VZZ002: EFG INSIDE SPHERE 2 = -2.663340 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.415212 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4033 0.9989 0.0089 0.0031 0.3411 0.6578 0.0000 0.0006 0.0027 0.0011 0.0045 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: 0.4027 -0.7144 0.0380 -0.6319 0.0049 -0.7596 0.0020 -0.6648 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: 0.0007 0.4082 0.9610 0.3531 0.0040 0.3602 0.0010 0.3680 :VZZ003: EFG INSIDE SPHERE 3 = -0.680907 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.623099 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.4102 1.0932 0.0775 0.0406 0.3644 0.7288 0.0000 0.0065 0.0179 0.0199 0.0332 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 :EPL004: 0.3987 -1.7329 1.0250 -0.5446 0.0053 -0.5447 0.0011 -0.5551 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: 0.0115 0.3037 0.0682 0.3702 0.0723 0.3618 0.0395 0.3941 :VZZ004: EFG INSIDE SPHERE 4 = 0.811064 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.134814 :SUM : SUM OF EIGENVALUES = -17.272767890 CLMVAL summation of file 1 CLMVAL summation of file 2 CLMVAL summation of file 3 CLMVAL summation of file 4 ATOM NUMBER= 1 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 2 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 3 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 4 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 DMAT summation of file 1 LaFeAsO.dmat_1 DMAT summation of file 2 LaFeAsO.dmat_2 DMAT summation of file 3 LaFeAsO.dmat_3 DMAT summation of file 4 LaFeAsO.dmat_4 Summing 4 SCFdm Files: LaFeAsO.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening LaFeAsO.scfdm_1