# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220628084513
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456366     
 Born           1  5.259963778248020E-002
 Born           2  7.434681761928057E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721368056     
 Born           1  5.258335864779230E-002
 Born           2  7.425583833211603E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949629     
 Born           1  5.256007218403381E-002
 Born           2  7.411291373949222E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296025078     
 Born           1  5.253693501261980E-002
 Born           2  7.394709143778844E-005
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456366     
 Born           1  5.259963778248020E-002
 Born           2  7.434681761928057E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721368056     
 Born           1  5.258335864779230E-002
 Born           2  7.425583833211603E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949629     
 Born           1  5.256007218403381E-002
 Born           2  7.411291373949222E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296025078     
 Born           1  5.253693501261980E-002
 Born           2  7.394709143778844E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191935     
 Born           1  5.144557663259161E-002
 Born           2  8.503720299192360E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341824085     
 Born           1  5.142945519879717E-002
 Born           2  8.494676096761352E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344234     
 Born           1  5.140635430959446E-002
 Born           2  8.480521008760870E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407665     
 Born           1  5.138332702796267E-002
 Born           2  8.464188080999260E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191935     
 Born           1  5.144557663259161E-002
 Born           2  8.503720299192360E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341824085     
 Born           1  5.142945519879717E-002
 Born           2  8.494676096761352E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344234     
 Born           1  5.140635430959446E-002
 Born           2  8.480521008760870E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407665     
 Born           1  5.138332702796267E-002
 Born           2  8.464188080999260E-005
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690255     
 Born           1   4.12294252445606     
 Born           2  0.146073219169680     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203434     
 Born           1   4.12290029929519     
 Born           2  0.146083712493704     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159991     
 Born           1   4.12331031502785     
 Born           2  0.146150715271343     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300523     
 Born           1   4.12459157914491     
 Born           2  0.146313644378809     
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690255     
 Born           1   4.12294252445606     
 Born           2  0.146073219169680     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203434     
 Born           1   4.12290029929519     
 Born           2  0.146083712493704     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159991     
 Born           1   4.12331031502785     
 Born           2  0.146150715271343     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300523     
 Born           1   4.12459157914491     
 Born           2  0.146313644378809     
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018501     
 Born           1  0.908623634084528     
 Born           2  1.310709243986065E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098810     
 Born           1  0.908426656820286     
 Born           2  1.310350051506769E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897355     
 Born           1  0.907703717167742     
 Born           2  1.309149414323937E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878195     
 Born           1  0.906168295219556     
 Born           2  1.306684287752384E-002
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018501     
 Born           1  0.908623634084528     
 Born           2  1.310709243986065E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098810     
 Born           1  0.908426656820286     
 Born           2  1.310350051506769E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897355     
 Born           1  0.907703717167742     
 Born           2  1.309149414323937E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878195     
 Born           1  0.906168295219556     
 Born           2  1.306684287752384E-002
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853522     
 Born           1  6.636538484142029E-002
 Born           2  1.068248397062477E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514834     
 Born           1  6.634923116071351E-002
 Born           2  1.067864363667029E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379539     
 Born           1  6.629233960909336E-002
 Born           2  1.066706439724674E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691537962     
 Born           1  6.617329093110062E-002
 Born           2  1.064429673056429E-004
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853522     
 Born           1  6.636538484142029E-002
 Born           2  1.068248397062477E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514834     
 Born           1  6.634923116071351E-002
 Born           2  1.067864363667029E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379539     
 Born           1  6.629233960909336E-002
 Born           2  1.066706439724674E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691537962     
 Born           1  6.617329093110062E-002
 Born           2  1.064429673056429E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354848     
 Born           1  6.654303958290730E-002
 Born           2  1.080816686481180E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021756     
 Born           1  6.652676453394517E-002
 Born           2  1.080421119668494E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893339     
 Born           1  6.646967398394188E-002
 Born           2  1.079239100182295E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701823     
 Born           1  6.635038279535611E-002
 Born           2  1.076924380795644E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354848     
 Born           1  6.654303958290730E-002
 Born           2  1.080816686481180E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021756     
 Born           1  6.652676453394517E-002
 Born           2  1.080421119668494E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893339     
 Born           1  6.646967398394188E-002
 Born           2  1.079239100182295E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701823     
 Born           1  6.635038279535611E-002
 Born           2  1.076924380795644E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854538     
 Born           1  6.636538482633478E-002
 Born           2  1.068248396414971E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515850     
 Born           1  6.634923114568783E-002
 Born           2  1.067864363034041E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380556     
 Born           1  6.629233959407001E-002
 Born           2  1.066706439221289E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538980     
 Born           1  6.617329091611683E-002
 Born           2  1.064429672201892E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854538     
 Born           1  6.636538482633478E-002
 Born           2  1.068248396414971E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515850     
 Born           1  6.634923114568783E-002
 Born           2  1.067864363034041E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380556     
 Born           1  6.629233959407001E-002
 Born           2  1.066706439221289E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538980     
 Born           1  6.617329091611683E-002
 Born           2  1.064429672201892E-004
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018949     
 Born           1  0.908623634700806     
 Born           2  1.310709245321721E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099256     
 Born           1  0.908426657436476     
 Born           2  1.310350052832853E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897797     
 Born           1  0.907703717783324     
 Born           2  1.309149415653133E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878625     
 Born           1  0.906168295833994     
 Born           2  1.306684289077985E-002
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018949     
 Born           1  0.908623634700806     
 Born           2  1.310709245321721E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099256     
 Born           1  0.908426657436476     
 Born           2  1.310350052832853E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897797     
 Born           1  0.907703717783324     
 Born           2  1.309149415653133E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878625     
 Born           1  0.906168295833994     
 Born           2  1.306684289077985E-002
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689669     
 Born           1   4.12294252421938     
 Born           2  0.146073219156258     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202848     
 Born           1   4.12290029905850     
 Born           2  0.146083712480202     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159405     
 Born           1   4.12331031479119     
 Born           2  0.146150715257925     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299938     
 Born           1   4.12459157890824     
 Born           2  0.146313644364992     
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689669     
 Born           1   4.12294252421938     
 Born           2  0.146073219156258     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202848     
 Born           1   4.12290029905850     
 Born           2  0.146083712480202     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159405     
 Born           1   4.12331031479119     
 Born           2  0.146150715257925     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299938     
 Born           1   4.12459157890824     
 Born           2  0.146313644364992     
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191552     
 Born           1  5.144557663435914E-002
 Born           2  8.503720298744320E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823702     
 Born           1  5.142945520060682E-002
 Born           2  8.494676099739915E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343852     
 Born           1  5.140635431138992E-002
 Born           2  8.480521013016563E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407283     
 Born           1  5.138332702970698E-002
 Born           2  8.464188082380638E-005
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191552     
 Born           1  5.144557663435914E-002
 Born           2  8.503720298744320E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823702     
 Born           1  5.142945520060682E-002
 Born           2  8.494676099739915E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343852     
 Born           1  5.140635431138992E-002
 Born           2  8.480521013016563E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407283     
 Born           1  5.138332702970698E-002
 Born           2  8.464188082380638E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456174     
 Born           1  5.259963778429919E-002
 Born           2  7.434681762721524E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367864     
 Born           1  5.258335864957783E-002
 Born           2  7.425583834246011E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949437     
 Born           1  5.256007218582952E-002
 Born           2  7.411291372446108E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024887     
 Born           1  5.253693501445332E-002
 Born           2  7.394709142750758E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456174     
 Born           1  5.259963778429919E-002
 Born           2  7.434681762721524E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367864     
 Born           1  5.258335864957783E-002
 Born           2  7.425583834246011E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949437     
 Born           1  5.256007218582952E-002
 Born           2  7.411291372446108E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024887     
 Born           1  5.253693501445332E-002
 Born           2  7.394709142750758E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)               
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
 kkrmat k loop:          22           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 22,#of points= 22
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
 kkrmat k loop:         166           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 166,#of points= 166
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
 kkrmat k loop:          85           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 85,#of points= 85
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
 kkrmat k loop:          46           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 46,#of points= 46
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
 kkrmat k loop:          22           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 22,#of points= 22
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
 kkrmat k loop:         166           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 166,#of points= 166
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
 kkrmat k loop:          85           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 85,#of points= 85
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
 kkrmat k loop:          46           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 46,#of points= 46
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456366     
 Born           1  5.259963778248020E-002
 Born           2  7.434681761928057E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721368056     
 Born           1  5.258335864779230E-002
 Born           2  7.425583833211603E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949629     
 Born           1  5.256007218403381E-002
 Born           2  7.411291373949222E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296025078     
 Born           1  5.253693501261980E-002
 Born           2  7.394709143778844E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456366     
 Born           1  5.259963778248020E-002
 Born           2  7.434681761928057E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721368056     
 Born           1  5.258335864779230E-002
 Born           2  7.425583833211603E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949629     
 Born           1  5.256007218403381E-002
 Born           2  7.411291373949222E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296025078     
 Born           1  5.253693501261980E-002
 Born           2  7.394709143778844E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191935     
 Born           1  5.144557663259161E-002
 Born           2  8.503720299192360E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341824085     
 Born           1  5.142945519879717E-002
 Born           2  8.494676096761352E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344234     
 Born           1  5.140635430959446E-002
 Born           2  8.480521008760870E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407665     
 Born           1  5.138332702796267E-002
 Born           2  8.464188080999260E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191935     
 Born           1  5.144557663259161E-002
 Born           2  8.503720299192360E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341824085     
 Born           1  5.142945519879717E-002
 Born           2  8.494676096761352E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344234     
 Born           1  5.140635430959446E-002
 Born           2  8.480521008760870E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407665     
 Born           1  5.138332702796267E-002
 Born           2  8.464188080999260E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690255     
 Born           1   4.12294252445606     
 Born           2  0.146073219169680     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203434     
 Born           1   4.12290029929519     
 Born           2  0.146083712493704     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159991     
 Born           1   4.12331031502785     
 Born           2  0.146150715271343     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300523     
 Born           1   4.12459157914491     
 Born           2  0.146313644378809     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690255     
 Born           1   4.12294252445606     
 Born           2  0.146073219169680     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203434     
 Born           1   4.12290029929519     
 Born           2  0.146083712493704     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159991     
 Born           1   4.12331031502785     
 Born           2  0.146150715271343     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300523     
 Born           1   4.12459157914491     
 Born           2  0.146313644378809     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018501     
 Born           1  0.908623634084528     
 Born           2  1.310709243986065E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098810     
 Born           1  0.908426656820286     
 Born           2  1.310350051506769E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897355     
 Born           1  0.907703717167742     
 Born           2  1.309149414323937E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878195     
 Born           1  0.906168295219556     
 Born           2  1.306684287752384E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018501     
 Born           1  0.908623634084528     
 Born           2  1.310709243986065E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098810     
 Born           1  0.908426656820286     
 Born           2  1.310350051506769E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897355     
 Born           1  0.907703717167742     
 Born           2  1.309149414323937E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878195     
 Born           1  0.906168295219556     
 Born           2  1.306684287752384E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853522     
 Born           1  6.636538484142029E-002
 Born           2  1.068248397062477E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514834     
 Born           1  6.634923116071351E-002
 Born           2  1.067864363667029E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379539     
 Born           1  6.629233960909336E-002
 Born           2  1.066706439724674E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691537962     
 Born           1  6.617329093110062E-002
 Born           2  1.064429673056429E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853522     
 Born           1  6.636538484142029E-002
 Born           2  1.068248397062477E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514834     
 Born           1  6.634923116071351E-002
 Born           2  1.067864363667029E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379539     
 Born           1  6.629233960909336E-002
 Born           2  1.066706439724674E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691537962     
 Born           1  6.617329093110062E-002
 Born           2  1.064429673056429E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354848     
 Born           1  6.654303958290730E-002
 Born           2  1.080816686481180E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021756     
 Born           1  6.652676453394517E-002
 Born           2  1.080421119668494E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893339     
 Born           1  6.646967398394188E-002
 Born           2  1.079239100182295E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701823     
 Born           1  6.635038279535611E-002
 Born           2  1.076924380795644E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354848     
 Born           1  6.654303958290730E-002
 Born           2  1.080816686481180E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021756     
 Born           1  6.652676453394517E-002
 Born           2  1.080421119668494E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893339     
 Born           1  6.646967398394188E-002
 Born           2  1.079239100182295E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701823     
 Born           1  6.635038279535611E-002
 Born           2  1.076924380795644E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353710     
 Born           1  6.654303956614697E-002
 Born           2  1.080816686466680E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020619     
 Born           1  6.652676451714531E-002
 Born           2  1.080421119633725E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492892211     
 Born           1  6.646967396722639E-002
 Born           2  1.079239100051179E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700715     
 Born           1  6.635038277872796E-002
 Born           2  1.076924380495850E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854538     
 Born           1  6.636538482633478E-002
 Born           2  1.068248396414971E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515850     
 Born           1  6.634923114568783E-002
 Born           2  1.067864363034041E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380556     
 Born           1  6.629233959407001E-002
 Born           2  1.066706439221289E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538980     
 Born           1  6.617329091611683E-002
 Born           2  1.064429672201892E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854538     
 Born           1  6.636538482633478E-002
 Born           2  1.068248396414971E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515850     
 Born           1  6.634923114568783E-002
 Born           2  1.067864363034041E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380556     
 Born           1  6.629233959407001E-002
 Born           2  1.066706439221289E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538980     
 Born           1  6.617329091611683E-002
 Born           2  1.064429672201892E-004
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018949     
 Born           1  0.908623634700806     
 Born           2  1.310709245321721E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099256     
 Born           1  0.908426657436476     
 Born           2  1.310350052832853E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897797     
 Born           1  0.907703717783324     
 Born           2  1.309149415653133E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878625     
 Born           1  0.906168295833994     
 Born           2  1.306684289077985E-002
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018949     
 Born           1  0.908623634700806     
 Born           2  1.310709245321721E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099256     
 Born           1  0.908426657436476     
 Born           2  1.310350052832853E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897797     
 Born           1  0.907703717783324     
 Born           2  1.309149415653133E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878625     
 Born           1  0.906168295833994     
 Born           2  1.306684289077985E-002
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689669     
 Born           1   4.12294252421938     
 Born           2  0.146073219156258     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202848     
 Born           1   4.12290029905850     
 Born           2  0.146083712480202     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159405     
 Born           1   4.12331031479119     
 Born           2  0.146150715257925     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299938     
 Born           1   4.12459157890824     
 Born           2  0.146313644364992     
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689669     
 Born           1   4.12294252421938     
 Born           2  0.146073219156258     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202848     
 Born           1   4.12290029905850     
 Born           2  0.146083712480202     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159405     
 Born           1   4.12331031479119     
 Born           2  0.146150715257925     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299938     
 Born           1   4.12459157890824     
 Born           2  0.146313644364992     
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191552     
 Born           1  5.144557663435914E-002
 Born           2  8.503720298744320E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823702     
 Born           1  5.142945520060682E-002
 Born           2  8.494676099739915E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343852     
 Born           1  5.140635431138992E-002
 Born           2  8.480521013016563E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407283     
 Born           1  5.138332702970698E-002
 Born           2  8.464188082380638E-005
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191552     
 Born           1  5.144557663435914E-002
 Born           2  8.503720298744320E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823702     
 Born           1  5.142945520060682E-002
 Born           2  8.494676099739915E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343852     
 Born           1  5.140635431138992E-002
 Born           2  8.480521013016563E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407283     
 Born           1  5.138332702970698E-002
 Born           2  8.464188082380638E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456174     
 Born           1  5.259963778429919E-002
 Born           2  7.434681762721524E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367864     
 Born           1  5.258335864957783E-002
 Born           2  7.425583834246011E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949437     
 Born           1  5.256007218582952E-002
 Born           2  7.411291372446108E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024887     
 Born           1  5.253693501445332E-002
 Born           2  7.394709142750758E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456174     
 Born           1  5.259963778429919E-002
 Born           2  7.434681762721524E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367864     
 Born           1  5.258335864957783E-002
 Born           2  7.425583834246011E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949437     
 Born           1  5.256007218582952E-002
 Born           2  7.411291372446108E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024887     
 Born           1  5.253693501445332E-002
 Born           2  7.394709142750758E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000039  0.00000039    0.0000
          p =  0.00000064  0.00000064    0.0000
          d =  0.00000063  0.00000063    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000165  0.00000165    0.0000
                           0.00000330
   ===========================================
      2   s =  0.00010639  0.00010639    0.0000
          p =  0.00010149  0.00010149    0.0000
          d =  0.00003504  0.00003504    0.0000
          ns  -0.00000135 -0.00000135    0.0000
          ------------------------------------
          TOT  0.00024157  0.00024157    0.0000
                           0.00048315
   ===========================================
      3   s =  0.04586751  0.04586751    0.0000
          p =  0.04987200  0.04987200    0.0000
          d =  0.02545543  0.02545543    0.0000
          ns  -0.00037301 -0.00037301    0.0000
          ------------------------------------
          TOT  0.12082192  0.12082192    0.0000
                           0.24164384
   ===========================================
      4   s =  0.41222002  0.41222002    0.0000
          p =  0.30728888  0.30728888    0.0000
          d =  4.66278013  4.66278013    0.0000
          ns  -0.00182917 -0.00182917    0.0000
          ------------------------------------
          TOT  5.38045986  5.38045986    0.0000
                          10.76091971
   ===========================================
      5   s =  0.40851334  0.40851334    0.0000
          p =  0.39314643  0.39314643    0.0000
          d =  4.69350769  4.69350769    0.0000
          ns  -0.00276071 -0.00276071    0.0000
          ------------------------------------
          TOT  5.49240676  5.49240676    0.0000
                          10.98481351
   ===========================================
      6   s =  0.40825904  0.40825904    0.0000
          p =  0.40080396  0.40080396    0.0000
          d =  4.69024911  4.69024911    0.0000
          ns  -0.00276172 -0.00276172    0.0000
          ------------------------------------
          TOT  5.49655038  5.49655038    0.0000
                          10.99310076
   ===========================================
      7   s =  0.40991234  0.40991234    0.0000
          p =  0.39973567  0.39973567    0.0000
          d =  4.69000249  4.69000249    0.0000
          ns  -0.00275631 -0.00275631    0.0000
          ------------------------------------
          TOT  5.49689420  5.49689420    0.0000
                          10.99378839
   ===========================================
      8   s =  0.41065842  0.41065842    0.0000
          p =  0.40106721  0.40106721    0.0000
          d =  4.69117503  4.69117503    0.0000
          ns  -0.00276495 -0.00276495    0.0000
          ------------------------------------
          TOT  5.50013572  5.50013572    0.0000
                          11.00027144
   ===========================================
      9   s =  0.40993650  0.40993650    0.0000
          p =  0.39966038  0.39966038    0.0000
          d =  4.69001760  4.69001760    0.0000
          ns  -0.00275475 -0.00275475    0.0000
          ------------------------------------
          TOT  5.49685974  5.49685974    0.0000
                          10.99371948
   ===========================================
     10   s =  0.40828262  0.40828262    0.0000
          p =  0.40072917  0.40072917    0.0000
          d =  4.69026502  4.69026502    0.0000
          ns  -0.00276017 -0.00276017    0.0000
          ------------------------------------
          TOT  5.49651664  5.49651664    0.0000
                          10.99303329
   ===========================================
     11   s =  0.40851117  0.40851117    0.0000
          p =  0.39313893  0.39313893    0.0000
          d =  4.69350949  4.69350949    0.0000
          ns  -0.00276071 -0.00276071    0.0000
          ------------------------------------
          TOT  5.49239887  5.49239887    0.0000
                          10.98479775
   ===========================================
     12   s =  0.41221939  0.41221939    0.0000
          p =  0.30728881  0.30728881    0.0000
          d =  4.66278096  4.66278096    0.0000
          ns  -0.00182917 -0.00182917    0.0000
          ------------------------------------
          TOT  5.38045998  5.38045998    0.0000
                          10.76091996
   ===========================================
     13   s =  0.04586697  0.04586697    0.0000
          p =  0.04987188  0.04987188    0.0000
          d =  0.02545545  0.02545545    0.0000
          ns  -0.00037301 -0.00037301    0.0000
          ------------------------------------
          TOT  0.12082128  0.12082128    0.0000
                           0.24164257
   ===========================================
     14   s =  0.00010639  0.00010639    0.0000
          p =  0.00010149  0.00010149    0.0000
          d =  0.00003504  0.00003504    0.0000
          ns  -0.00000135 -0.00000135    0.0000
          ------------------------------------
          TOT  0.00024157  0.00024157    0.0000
                           0.00048313
   ===========================================
     15   s =  0.00000039  0.00000039    0.0000
          p =  0.00000064  0.00000064    0.0000
          d =  0.00000063  0.00000063    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000165  0.00000165    0.0000
                           0.00000330
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   98.9496235851478     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF 200 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000483
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.241644
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.760920
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.984814
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.993101
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.993788
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 79.000271
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.993719
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell = 78.993033
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell = 78.984798
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell = 78.760920
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   13 charge in wigner seitz cell =  0.241643
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   14 charge in wigner seitz cell =  0.000483
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   15 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.050376
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5774325321 Delta E_F =  -0.12270649E-02
                new E FERMI   0.5786595970  DOS(E_F) =     2.736960
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS 

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.883458D-01 -6.362023D-06
                  2    0.000483  1.876080D-01  3.316804D-04
                  3    0.241644 -2.966067D-02  3.809086D-02
                  4   -0.239080  4.603038D-02  3.920423D-02
                  5   -0.015186 -1.563213D-01  3.956181D-04
                  6   -0.006899 -1.520338D-01 -1.044372D-03
                  7   -0.006212 -1.429395D-01 -1.305712D-03
                  8    0.000271 -1.406495D-01  6.899066D-05
                  9   -0.006281 -1.442438D-01  1.437513D-03
                 10   -0.006967 -1.538540D-01  1.022181D-03
                 11   -0.015202 -1.578579D-01 -4.258913D-04
                 12   -0.239080  4.479067D-02 -3.923674D-02
                 13    0.241643 -3.059134D-02 -3.812349D-02
                 14    0.000483  1.869866D-01 -3.645762D-04
                 15    0.000003  1.880351D-01 -2.653709D-05
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
 in espcb:           2           0          13           7
 in espcb:           3           0          13           7
 in espcb:           4           0          13           7
 in espcb:           5           0          13           7
 in espcb:           6           1          13           7
 in espcb:           7           1          13           7
 in espcb:           8           1          13           7
 in espcb:           9           1          13           7
 in espcb:          10           2          13           7
 in espcb:          11           2          13           7
 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
 in espcb:           2           0          14           7
 in espcb:           3           0          14           7
 in espcb:           4           0          14           7
 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
 in espcb:           9           1          14           7
 in espcb:          10           2          14           7
 in espcb:          11           2          14           7
 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
 in espcb:           2           0          15           8
 in espcb:           3           0          15           8
 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
 in espcb:           7           1          15           8
 in espcb:           8           1          15           8
 in espcb:           9           1          15           8
 in espcb:          10           2          15           8
 in espcb:          11           2          15           8
 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
 in espcb:           2           0          16           8
 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
 in espcb:           7           1          16           8
 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
 in espcb:           2           0          17           9
 in espcb:           3           0          17           9
 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
 in espcb:           7           1          17           9
 in espcb:           8           1          17           9
 in espcb:           9           1          17           9
 in espcb:          10           2          17           9
 in espcb:          11           2          17           9
 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
 in espcb:           2           0          18           9
 in espcb:           3           0          18           9
 in espcb:           4           0          18           9
 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
 in espcb:           7           1          18           9
 in espcb:           8           1          18           9
 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
 in espcb:           1           0          19          10
 in espcb:           2           0          19          10
 in espcb:           3           0          19          10
 in espcb:           4           0          19          10
 in espcb:           5           0          19          10
 in espcb:           6           1          19          10
 in espcb:           7           1          19          10
 in espcb:           8           1          19          10
 in espcb:           9           1          19          10
 in espcb:          10           2          19          10
 in espcb:          11           2          19          10
 in espcb:          12           3          19          10
 in espcb:           1           0          20          10
 in espcb:           2           0          20          10
 in espcb:           3           0          20          10
 in espcb:           4           0          20          10
 in espcb:           5           0          20          10
 in espcb:           6           1          20          10
 in espcb:           7           1          20          10
 in espcb:           8           1          20          10
 in espcb:           9           1          20          10
 in espcb:          10           2          20          10
 in espcb:          11           2          20          10
 in espcb:          12           3          20          10
 in espcb:           1           0          21          11
 in espcb:           2           0          21          11
 in espcb:           3           0          21          11
 in espcb:           4           0          21          11
 in espcb:           5           0          21          11
 in espcb:           6           1          21          11
 in espcb:           7           1          21          11
 in espcb:           8           1          21          11
 in espcb:           9           1          21          11
 in espcb:          10           2          21          11
 in espcb:          11           2          21          11
 in espcb:          12           3          21          11
 in espcb:           1           0          22          11
 in espcb:           2           0          22          11
 in espcb:           3           0          22          11
 in espcb:           4           0          22          11
 in espcb:           5           0          22          11
 in espcb:           6           1          22          11
 in espcb:           7           1          22          11
 in espcb:           8           1          22          11
 in espcb:           9           1          22          11
 in espcb:          10           2          22          11
 in espcb:          11           2          22          11
 in espcb:          12           3          22          11
 in espcb:           1           0          23          12
 in espcb:           2           0          23          12
 in espcb:           3           0          23          12
 in espcb:           4           0          23          12
 in espcb:           5           0          23          12
 in espcb:           6           1          23          12
 in espcb:           7           1          23          12
 in espcb:           8           1          23          12
 in espcb:           9           1          23          12
 in espcb:          10           2          23          12
 in espcb:          11           2          23          12
 in espcb:          12           3          23          12
 in espcb:           1           0          24          12
 in espcb:           2           0          24          12
 in espcb:           3           0          24          12
 in espcb:           4           0          24          12
 in espcb:           5           0          24          12
 in espcb:           6           1          24          12
 in espcb:           7           1          24          12
 in espcb:           8           1          24          12
 in espcb:           9           1          24          12
 in espcb:          10           2          24          12
 in espcb:          11           2          24          12
 in espcb:          12           3          24          12
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   290.307201545  VAV INT.  -239.643037643  VMT ZERO     0.825480857
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.7855D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.4673D-05  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  2.9434D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.4581D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  6.4382D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.0187D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  1.8255D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.3863D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  3.2176D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.4249D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  6.9394D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.4352D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  1.3396D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.6825D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.8469D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.6416D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  1.2512D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.1284D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  5.7124D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.3223D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  7.9374D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.3769D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  2.6473D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  5.2911D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom 13 :v+ + v- =  1.2642D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.7975D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom 14 :v+ + v- =  7.0851D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  14 :v+ + v- =  2.1446D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom 15 :v+ + v- =  3.8564D-04  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  15 :v+ + v- =  7.2246D-05  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  7.3558D-03
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
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 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
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 POT_NS_CUTOFF INFO: cutting ns component           9
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 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
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 POT_NS_CUTOFF INFO: cutting ns component           9
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 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
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 POT_NS_CUTOFF INFO: cutting ns component          23
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 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
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 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
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 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
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 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
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 POT_NS_CUTOFF INFO: cutting ns component           2
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 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
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 POT_NS_CUTOFF INFO: cutting ns component           2
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 POT_NS_CUTOFF INFO: cutting ns component           6
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 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
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 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
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 POT_NS_CUTOFF INFO: cutting ns component          20
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 POT_NS_CUTOFF INFO: cutting ns component          15
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================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00096981 p =     0.00000028
                                d =     0.00000008
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00096981 p =     0.00000028
                                d =     0.00000008
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00194033
                                   band energy per atom :    0.0019403282

     coulomb  contribution :   0      0.00000358  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000001
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000359

     ex.-cor. contribution :   0     -0.00000066  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000066

     eff. pot. contribution     :     -0.00003864
     total double counting contribution                 :     -0.00003571

   Total contribution of atom  1 =     0.00190461
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00101911 p =     0.00004521
                                d =     0.00001431
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00101911 p =     0.00004521
                                d =     0.00001431
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00215604
                                   band energy per atom :    0.0021560352

     coulomb  contribution :   0      0.00004985  1     -0.00000014
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000026
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004925

     ex.-cor. contribution :   0     -0.00001801  1     -0.00000835
                               2     -0.00000147  3      0.00000041
                               4      0.00000010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002732

     eff. pot. contribution     :     -0.00052695
     total double counting contribution                 :     -0.00050502

   Total contribution of atom  2 =     0.00165102
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01839478 p =     0.01748722
                                d =     0.00831306
                                ns     -0.00010021
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01839478 p =     0.01748722
                                d =     0.00831306
                                ns     -0.00010021
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08818970
                                   band energy per atom :    0.0881897001

     coulomb  contribution :   0      0.01819161  1     -0.00571953
                               2     -0.00134668  3     -0.00003214
                               4     -0.00007907
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.01101419

     ex.-cor. contribution :   0     -0.05251380  1     -0.02328503
                               2     -0.00184392  3      0.00056822
                               4      0.00019137
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07688317

     eff. pot. contribution     :     -0.12261686
     total double counting contribution                 :     -0.18848584

   Total contribution of atom  3 =    -0.10029614
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098344 p = -3455.06623242
                                d =  -921.47951327 f =   -36.25321405
       valence  contribution :  s =     0.07585396 p =     0.08659328
                                d =     1.38159414
                                ns     -0.00002086
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098344 p = -3455.06623242
                                d =  -921.47951327 f =   -36.25321405
       valence  contribution :  s =     0.07585396 p =     0.08659328
                                d =     1.38159414
                                ns     -0.00002086
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.91184534
                                   band energy per atom :    3.0880410287

     coulomb  contribution :   0  14737.93322381  1     -0.00627251
                               2     -0.00107935  3     -0.00005664
                               4     -0.00012955
     --------------------------------------------------------------------
     tot. coulomb contribution :  14737.92568575

     ex.-cor. contribution :   0   -705.77735972  1     -0.00469719
                               2     -0.00125574  3      0.00002533
                               4      0.00178812
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78149920

     eff. pot. contribution     : -28651.01536903
     total double counting contribution                 : -14618.87118249

   Total contribution of atom  4 =-38002.78302783
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493510 f =   -36.44245184
       valence  contribution :  s =     0.03892768 p =     0.09179019
                                d =     1.22742442
                                ns     -0.00014424
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493510 f =   -36.44245184
       valence  contribution :  s =     0.03892768 p =     0.09179019
                                d =     1.22742442
                                ns     -0.00014424
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10882714
                                   band energy per atom :    2.7159961070

     coulomb  contribution :   0  14746.05500521  1      0.00004170
                               2     -0.00000379  3      0.00000064
                               4     -0.00009546
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.05494830

     ex.-cor. contribution :   0   -705.96295549  1     -0.00001638
                               2     -0.00000174  3     -0.00000166
                               4      0.00278308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96019219

     eff. pot. contribution     : -28656.89470807
     total double counting contribution                 : -14616.79995196

   Total contribution of atom  5 =-38002.90877910
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333350 f =   -36.45511273
       valence  contribution :  s =     0.03798356 p =     0.09599774
                                d =     1.22057315
                                ns     -0.00012402
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333350 f =   -36.45511273
       valence  contribution :  s =     0.03798356 p =     0.09599774
                                d =     1.22057315
                                ns     -0.00012402
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23831147
                                   band energy per atom :    2.7088608736

     coulomb  contribution :   0  14746.16677856  1      0.00000627
                               2      0.00000065  3      0.00000010
                               4     -0.00013838
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.16664720

     ex.-cor. contribution :   0   -705.96755389  1     -0.00000074
                               2     -0.00000046  3     -0.00000002
                               4      0.00278888
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96476623

     eff. pot. contribution     : -28656.87591984
     total double counting contribution                 : -14616.67403887

   Total contribution of atom  6 =-38002.91235033
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03888230 p =     0.09534007
                                d =     1.22032178
                                ns     -0.00011880
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03888230 p =     0.09534007
                                d =     1.22032178
                                ns     -0.00011880
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23832160
                                   band energy per atom :    2.7088506994

     coulomb  contribution :   0  14746.22885881  1      0.00000015
                               2      0.00000009  3      0.00000001
                               4     -0.00016430
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.22869476

     ex.-cor. contribution :   0   -705.96810283  1     -0.00000000
                               2     -0.00000002  3     -0.00000000
                               4      0.00278161
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96532125

     eff. pot. contribution     : -28656.93787841
     total double counting contribution                 : -14616.67450490

   Total contribution of atom  7 =-38002.91282651
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03934190 p =     0.09616301
                                d =     1.22100007
                                ns     -0.00012467
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03934190 p =     0.09616301
                                d =     1.22100007
                                ns     -0.00012467
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23441167
                                   band energy per atom :    2.7127606335

     coulomb  contribution :   0  14746.80633578  1      0.00000005
                               2      0.00000155  3      0.00000000
                               4     -0.00018665
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.80615074

     ex.-cor. contribution :   0   -705.97806453  1     -0.00000001
                               2     -0.00000019  3     -0.00000000
                               4      0.00279464
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.97527010

     eff. pot. contribution     : -28657.51013494
     total double counting contribution                 : -14616.67925430

   Total contribution of atom  8 =-38002.91366597
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03892104 p =     0.09534350
                                d =     1.22035365
                                ns     -0.00011873
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03892104 p =     0.09534350
                                d =     1.22035365
                                ns     -0.00011873
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23817336
                                   band energy per atom :    2.7089989388

     coulomb  contribution :   0  14746.23724038  1      0.00000171
                               2      0.00000009  3      0.00000004
                               4     -0.00016052
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.23708169

     ex.-cor. contribution :   0   -705.96818245  1     -0.00000005
                               2     -0.00000002  3     -0.00000000
                               4      0.00277995
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96540257

     eff. pot. contribution     : -28656.94612934
     total double counting contribution                 : -14616.67445022

   Total contribution of atom  9 =-38002.91262358
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03802204 p =     0.09600147
                                d =     1.22060557
                                ns     -0.00012395
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03802204 p =     0.09600147
                                d =     1.22060557
                                ns     -0.00012395
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23816205
                                   band energy per atom :    2.7090102533

     coulomb  contribution :   0  14746.17535828  1      0.00000581
                               2      0.00000061  3      0.00000011
                               4     -0.00013318
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.17523162

     ex.-cor. contribution :   0   -705.96763722  1     -0.00000070
                               2     -0.00000047  3     -0.00000002
                               4      0.00278722
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96485120

     eff. pot. contribution     : -28656.88436716
     total double counting contribution                 : -14616.67398673

   Total contribution of atom 10 =-38002.91214878
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493509 f =   -36.44245184
       valence  contribution :  s =     0.03892719 p =     0.09178599
                                d =     1.22742519
                                ns     -0.00014423
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493509 f =   -36.44245184
       valence  contribution :  s =     0.03892719 p =     0.09178599
                                d =     1.22742519
                                ns     -0.00014423
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10883495
                                   band energy per atom :    2.7159882686

     coulomb  contribution :   0  14746.05441422  1      0.00004087
                               2     -0.00000380  3      0.00000063
                               4     -0.00009116
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.05436076

     ex.-cor. contribution :   0   -705.96294371  1     -0.00001635
                               2     -0.00000174  3     -0.00000166
                               4      0.00278307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96018038

     eff. pot. contribution     : -28656.89411383
     total double counting contribution                 : -14616.79993346

   Total contribution of atom 11 =-38002.90876841
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098345 p = -3455.06623242
                                d =  -921.47951327 f =   -36.25321406
       valence  contribution :  s =     0.07585366 p =     0.08659318
                                d =     1.38159476
                                ns     -0.00002087
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098345 p = -3455.06623242
                                d =  -921.47951327 f =   -36.25321406
       valence  contribution :  s =     0.07585366 p =     0.08659318
                                d =     1.38159476
                                ns     -0.00002087
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.91184493
                                   band energy per atom :    3.0880414613

     coulomb  contribution :   0  14737.93351434  1     -0.00628361
                               2     -0.00107937  3     -0.00005638
                               4     -0.00012728
     --------------------------------------------------------------------
     tot. coulomb contribution :  14737.92596769

     ex.-cor. contribution :   0   -705.77736243  1     -0.00469716
                               2     -0.00125579  3      0.00002533
                               4      0.00178812
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78150192

     eff. pot. contribution     : -28651.01551489
     total double counting contribution                 : -14618.87104912

   Total contribution of atom 12 =-38002.78289405
   ----------------------------------------------------------------------
   Total energies atom  13
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01839444 p =     0.01748714
                                d =     0.00831307
                                ns     -0.00010021
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01839444 p =     0.01748714
                                d =     0.00831307
                                ns     -0.00010021
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08818889
                                   band energy per atom :    0.0881888859

     coulomb  contribution :   0      0.01807823  1     -0.00573006
                               2     -0.00134666  3     -0.00003196
                               4     -0.00007872
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.01089082

     ex.-cor. contribution :   0     -0.05251344  1     -0.02328494
                               2     -0.00184393  3      0.00056822
                               4      0.00019137
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07688272

     eff. pot. contribution     :     -0.12261612
     total double counting contribution                 :     -0.18860802

   Total contribution of atom 13 =    -0.10041913
   ----------------------------------------------------------------------
   Total energies atom  14
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00101910 p =     0.00004521
                                d =     0.00001431
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00101910 p =     0.00004521
                                d =     0.00001431
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00215603
                                   band energy per atom :    0.0021560251

     coulomb  contribution :   0      0.00004969  1     -0.00000017
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000026
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004906

     ex.-cor. contribution :   0     -0.00001801  1     -0.00000834
                               2     -0.00000147  3      0.00000041
                               4      0.00000010
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002732

     eff. pot. contribution     :     -0.00052693
     total double counting contribution                 :     -0.00050519

   Total contribution of atom 14 =     0.00165084
   ----------------------------------------------------------------------
   Total energies atom  15
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00096981 p =     0.00000028
                                d =     0.00000008
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00096981 p =     0.00000028
                                d =     0.00000008
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00194033
                                   band energy per atom :    0.0019403282

     coulomb  contribution :   0      0.00000358  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000001
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000358

     ex.-cor. contribution :   0     -0.00000066  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000066

     eff. pot. contribution     :     -0.00003864
     total double counting contribution                 :     -0.00003572

   Total contribution of atom 15 =     0.00190461
   ----------------------------------------------------------------------
                                   sum of band energies :   25.3411195668
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -342026.14068874
                                eV  :         -4653539.26498290
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
