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 = 1.943389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3023 0.7262 0.0439 0.8706 0.0000 0.0000 0.0000 0.0054 0.0385 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: 0.2978 -2.6823 0.6936 -0.5949 0.0015 -0.5264 0.0019 -0.4696 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: 0.0045 0.5275 0.0325 0.5363 0.0424 0.4351 0.8687 0.7707 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.904499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.2787 0.6199 0.0046 0.0009 0.0000 0.0000 0.0000 0.0016 0.0031 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: 0.2755 -0.5357 0.0093 -0.6077 0.0020 -0.6382 0.0004 -0.7861 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: 0.0032 0.5244 0.6106 0.5013 0.0026 0.6522 0.0005 0.6859 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.703481 :SUM : SUM OF EIGENVALUES = -0.164115530 QTL-B VALUE .EQ. 2.92965 in Band of energy 0.82161 ATOM= 1 L= 3 QTL-B= 2.92965000000000 energy 0.821610000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.93 in Band of energy 0.82161 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 = 2.262713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3838 0.9279 0.0498 0.9005 0.0000 0.0000 0.0000 0.0093 0.0405 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: 0.3764 -2.6921 0.8729 -0.5964 0.0030 -0.5008 0.0017 -0.4796 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 0.4577 0.0550 0.5238 0.0468 0.4790 0.8988 0.7616 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.164589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.3547 0.8028 0.0057 0.0010 0.0000 0.0000 0.0000 0.0021 0.0036 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: 0.3512 -0.5311 0.0139 -0.6132 0.0020 -0.6820 0.0005 -0.7464 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: 0.0036 0.4767 0.7889 0.5173 0.0037 0.6589 0.0005 0.6311 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 5.762224 :SUM : SUM OF EIGENVALUES = -0.348820722 QTL-B VALUE .EQ. 2.90965 in Band of energy 0.82275 ATOM= 1 L= 3 QTL-B= 2.92965000000000 energy 0.821610000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.91 in Band of energy 0.82275 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 = 3.781258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6084 1.4726 0.0774 1.6217 0.0000 0.0000 0.0000 0.0153 0.0620 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: 0.5960 -2.6941 1.3820 -0.5964 0.0050 -0.4987 0.0026 -0.4718 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: 0.0124 0.4529 0.0906 0.5260 0.0723 0.4857 1.6191 0.7681 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.851369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5623 1.2774 0.0094 0.0017 0.0000 0.0000 0.0000 0.0034 0.0060 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: 0.5573 -0.5298 0.0223 -0.6168 0.0030 -0.6918 0.0008 -0.7386 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: 0.0050 0.4845 1.2551 0.5197 0.0064 0.6688 0.0009 0.6460 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.359032 :SUM : SUM OF EIGENVALUES = -0.361128126 QTL-B VALUE .EQ. 2.88972 in Band of energy 0.82074 ATOM= 1 L= 3 QTL-B= 2.92965000000000 energy 0.821610000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.89 in Band of energy 0.82074 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 = 3.815075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.5790 1.4081 0.0693 1.7574 0.0000 0.0000 0.0000 0.0173 0.0519 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: 0.5656 -2.7019 1.3092 -0.5970 0.0059 -0.4833 0.0018 -0.4766 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: 0.0134 0.4025 0.0989 0.5218 0.0634 0.5305 1.7556 0.7746 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.783088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5355 1.2361 0.0093 0.0017 0.0000 0.0000 0.0000 0.0031 0.0062 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: 0.5331 -0.5256 0.0228 -0.6253 0.0023 -0.7412 0.0007 -0.7065 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: 0.0025 0.4764 1.2133 0.5315 0.0070 0.6885 0.0009 0.6460 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.175262 :SUM : SUM OF EIGENVALUES = -0.096786791 QTL-B VALUE .EQ. 2.79470 in Band of energy 0.81636 ATOM= 1 L= 3 QTL-B= 2.92965000000000 energy 0.821610000000000 jatom 1 l= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.79 in Band of energy 0.81636 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 CLM(R) FOR L -3 M= 2 DMAT summation of file 1 AmO2.dmat_1 DMAT summation of file 2 AmO2.dmat_2 DMAT summation of file 3 AmO2.dmat_3 DMAT summation of file 4 AmO2.dmat_4 Summing 4 SCFdm Files: AmO2.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening AmO2.scfdm_1