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 = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.276057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3014 0.7094 1.6532 0.6118 0.0000 0.0000 0.0000 0.6688 0.9844 0.0000 0.0000 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: 0.2940 -2.2739 0.6971 -0.2574 1.6118 -6.6147 0.0018 0.1795 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: 0.0074 0.7501 0.0123 0.9088 0.0415 0.8613 0.6100 1.0527 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.700836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.2450 0.4503 0.0046 0.0008 0.0000 0.0000 0.0000 0.0016 0.0030 0.0000 0.0000 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: 0.2398 0.1104 0.0050 -0.2387 0.0016 -0.2566 0.0004 -0.3661 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: 0.0052 0.8424 0.4453 0.8295 0.0030 1.0666 0.0003 0.9725 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.888048 :SUM : SUM OF EIGENVALUES = -10.106163999 QTL-B VALUE .EQ. 2.31066 in Band of energy 1.11847 ATOM= 1 L= 3 QTL-B= 2.31066000000000 energy 1.11847000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.31 in Band of energy 1.11847 ATOM= 1 L= 3 :WARN : You should change the E-parameter in case.in1 or use -in1new switch SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 4.212464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3805 0.9032 2.1102 0.8183 0.0000 0.0000 0.0000 0.8472 1.2630 0.0000 0.0000 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: 0.3714 -2.2884 0.8571 -0.2811 2.0477 -6.6061 0.0021 0.1494 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: 0.0091 0.7874 0.0461 0.9005 0.0625 0.9223 0.8162 1.0652 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.911919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.3112 0.5920 0.0074 0.0010 0.0000 0.0000 0.0000 0.0020 0.0054 0.0000 0.0000 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: 0.3066 0.1079 0.0114 -0.2639 0.0019 -0.3131 0.0004 -0.4187 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: 0.0046 0.9064 0.5806 0.8588 0.0056 1.0544 0.0006 1.0328 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.342819 :SUM : SUM OF EIGENVALUES = -12.660356440 QTL-B VALUE .EQ. 2.44437 in Band of energy 1.11940 ATOM= 1 L= 3 QTL-B= 2.44437000000000 energy 1.11940000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.44 in Band of energy 1.11940 ATOM= 1 L= 3 :WARN : You should change the E-parameter in case.in1 or use -in1new switch SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 6.731470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6024 1.4318 3.3455 1.3511 0.0000 0.0000 0.0000 1.3436 2.0020 0.0000 0.0000 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: 0.5882 -2.2903 1.3537 -0.2838 3.2454 -6.6054 0.0033 0.1513 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: 0.0142 0.7837 0.0781 0.9158 0.1001 0.9211 1.3479 1.0693 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.455377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.4945 0.9468 0.0120 0.0017 0.0000 0.0000 0.0000 0.0033 0.0087 0.0000 0.0000 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: 0.4867 0.1084 0.0187 -0.2720 0.0030 -0.3203 0.0006 -0.4320 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: 0.0078 0.9071 0.9282 0.8628 0.0090 1.0561 0.0011 1.0362 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 10.132432 :SUM : SUM OF EIGENVALUES = -19.973756545 QTL-B VALUE .EQ. 2.33437 in Band of energy 1.11943 ATOM= 1 L= 3 QTL-B= 2.44437000000000 energy 1.11940000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.33 in Band of energy 1.11943 ATOM= 1 L= 3 :WARN : You should change the E-parameter in case.in1 or use -in1new switch SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 6.355995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.5693 1.3740 3.1885 1.2236 0.0000 0.0000 0.0000 1.2701 1.9184 0.0000 0.0000 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: 0.5593 -2.2957 1.2572 -0.3036 3.0923 -6.5989 0.0021 0.1047 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: 0.0101 0.8290 0.1168 0.9439 0.0963 0.9724 1.2215 1.0692 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.416245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.4649 0.9374 0.0117 0.0019 0.0000 0.0000 0.0000 0.0025 0.0092 0.0000 0.0000 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: 0.4595 0.0957 0.0252 -0.3001 0.0021 -0.4097 0.0005 -0.4127 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: 0.0054 0.9218 0.9122 0.9008 0.0096 1.0558 0.0014 1.0693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.636702 :SUM : SUM OF EIGENVALUES = -18.986835435 QTL-B VALUE .EQ. 2.35913 in Band of energy 1.11524 ATOM= 1 L= 3 QTL-B= 2.44437000000000 energy 1.11940000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.36 in Band of energy 1.11524 ATOM= 1 L= 3 :WARN : You should change the E-parameter in case.in1 or use -in1new switch 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 4 M= 0 CLM(R) FOR L 4 M= 4 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 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 DMAT summation of file 1 PuN.dmat_1 DMAT summation of file 2 PuN.dmat_2 DMAT summation of file 3 PuN.dmat_3 DMAT summation of file 4 PuN.dmat_4 Summing 4 SCFdm Files: PuN.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening PuN.scfdm_1