# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609231814
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 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   1295.65926456254     
 Born           1  5.259963800096628E-002
 Born           2  7.434681878016432E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367943     
 Born           1  5.258335886627939E-002
 Born           2  7.425583950931058E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949517     
 Born           1  5.256007240254025E-002
 Born           2  7.411291488726527E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024966     
 Born           1  5.253693523124153E-002
 Born           2  7.394709258823065E-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   1295.65926456254     
 Born           1  5.259963800096628E-002
 Born           2  7.434681878016432E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367943     
 Born           1  5.258335886627939E-002
 Born           2  7.425583950931058E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949517     
 Born           1  5.256007240254025E-002
 Born           2  7.411291488726527E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024966     
 Born           1  5.253693523124153E-002
 Born           2  7.394709258823065E-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   1295.88551191836     
 Born           1  5.144557661475792E-002
 Born           2  8.503720294710880E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823986     
 Born           1  5.142945518097055E-002
 Born           2  8.494676092298364E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344136     
 Born           1  5.140635429175918E-002
 Born           2  8.480521007617253E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407567     
 Born           1  5.138332701012213E-002
 Born           2  8.464188075951040E-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   1295.88551191836     
 Born           1  5.144557661475792E-002
 Born           2  8.503720294710880E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823986     
 Born           1  5.142945518097055E-002
 Born           2  8.494676092298364E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344136     
 Born           1  5.140635429175918E-002
 Born           2  8.480521007617253E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407567     
 Born           1  5.138332701012213E-002
 Born           2  8.464188075951040E-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   1332.50113690219     
 Born           1   4.12294252448411     
 Born           2  0.146073219171662     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203397     
 Born           1   4.12290029932324     
 Born           2  0.146083712495637     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159955     
 Born           1   4.12331031505592     
 Born           2  0.146150715273414     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300487     
 Born           1   4.12459157917298     
 Born           2  0.146313644380471     
 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   1332.50113690219     
 Born           1   4.12294252448411     
 Born           2  0.146073219171662     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203397     
 Born           1   4.12290029932324     
 Born           2  0.146083712495637     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159955     
 Born           1   4.12331031505592     
 Born           2  0.146150715273414     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300487     
 Born           1   4.12459157917298     
 Born           2  0.146313644380471     
 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   1628.24428018622     
 Born           1  0.908623633634645     
 Born           2  1.310709243007695E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098930     
 Born           1  0.908426656370548     
 Born           2  1.310350050519026E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897475     
 Born           1  0.907703716718302     
 Born           2  1.309149413342015E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878315     
 Born           1  0.906168294770855     
 Born           2  1.306684286773356E-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   1628.24428018622     
 Born           1  0.908623633634645     
 Born           2  1.310709243007695E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098930     
 Born           1  0.908426656370548     
 Born           2  1.310350050519026E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897475     
 Born           1  0.907703716718302     
 Born           2  1.309149413342015E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878315     
 Born           1  0.906168294770855     
 Born           2  1.306684286773356E-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   1643.51750853597     
 Born           1  6.636538490554957E-002
 Born           2  1.068248399409497E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514909     
 Born           1  6.634923122481887E-002
 Born           2  1.067864366256914E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379614     
 Born           1  6.629233967315025E-002
 Born           2  1.066706442514619E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538037     
 Born           1  6.617329099500686E-002
 Born           2  1.064429675427543E-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   1643.51750853597     
 Born           1  6.636538490554957E-002
 Born           2  1.068248399409497E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514909     
 Born           1  6.634923122481887E-002
 Born           2  1.067864366256914E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379614     
 Born           1  6.629233967315025E-002
 Born           2  1.066706442514619E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538037     
 Born           1  6.617329099500686E-002
 Born           2  1.064429675427543E-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   1643.33686354533     
 Born           1  6.654303958496600E-002
 Born           2  1.080816687499950E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021441     
 Born           1  6.652676453596455E-002
 Born           2  1.080421120452422E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893024     
 Born           1  6.646967398602903E-002
 Born           2  1.079239100776712E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701510     
 Born           1  6.635038279745430E-002
 Born           2  1.076924381299165E-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   1643.33686354533     
 Born           1  6.654303958496600E-002
 Born           2  1.080816687499950E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021441     
 Born           1  6.652676453596455E-002
 Born           2  1.080421120452422E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893024     
 Born           1  6.646967398602903E-002
 Born           2  1.079239100776712E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701510     
 Born           1  6.635038279745430E-002
 Born           2  1.076924381299165E-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   1643.33686353357     
 Born           1  6.654303956733679E-002
 Born           2  1.080816687203482E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020267     
 Born           1  6.652676451832393E-002
 Born           2  1.080421120441172E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492891859     
 Born           1  6.646967396841463E-002
 Born           2  1.079239100716817E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700364     
 Born           1  6.635038277982716E-002
 Born           2  1.076924381334024E-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   1643.33686353357     
 Born           1  6.654303956733679E-002
 Born           2  1.080816687203482E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020267     
 Born           1  6.652676451832393E-002
 Born           2  1.080421120441172E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492891859     
 Born           1  6.646967396841463E-002
 Born           2  1.079239100716817E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700364     
 Born           1  6.635038277982716E-002
 Born           2  1.076924381334024E-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   1643.51750854624     
 Born           1  6.636538489146009E-002
 Born           2  1.068248398609685E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515935     
 Born           1  6.634923121071697E-002
 Born           2  1.067864365869610E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380641     
 Born           1  6.629233965913722E-002
 Born           2  1.066706441856159E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691539066     
 Born           1  6.617329098094014E-002
 Born           2  1.064429674912636E-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   1643.51750854624     
 Born           1  6.636538489146009E-002
 Born           2  1.068248398609685E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515935     
 Born           1  6.634923121071697E-002
 Born           2  1.067864365869610E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380641     
 Born           1  6.629233965913722E-002
 Born           2  1.066706441856159E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691539066     
 Born           1  6.617329098094014E-002
 Born           2  1.064429674912636E-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   1628.24428019094     
 Born           1  0.908623634279491     
 Born           2  1.310709244392791E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099401     
 Born           1  0.908426657015229     
 Born           2  1.310350051906047E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897941     
 Born           1  0.907703717362463     
 Born           2  1.309149414727521E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878769     
 Born           1  0.906168295413732     
 Born           2  1.306684288159879E-002
 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   1628.24428019094     
 Born           1  0.908623634279491     
 Born           2  1.310709244392791E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099401     
 Born           1  0.908426657015229     
 Born           2  1.310350051906047E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897941     
 Born           1  0.907703717362463     
 Born           2  1.309149414727521E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878769     
 Born           1  0.906168295413732     
 Born           2  1.306684288159879E-002
 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   1332.50113689638     
 Born           1   4.12294252425706     
 Born           2  0.146073219158544     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202816     
 Born           1   4.12290029909618     
 Born           2  0.146083712482699     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159374     
 Born           1   4.12331031482889     
 Born           2  0.146150715260207     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299907     
 Born           1   4.12459157894595     
 Born           2  0.146313644367677     
 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   1332.50113689638     
 Born           1   4.12294252425706     
 Born           2  0.146073219158544     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202816     
 Born           1   4.12290029909618     
 Born           2  0.146083712482699     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159374     
 Born           1   4.12331031482889     
 Born           2  0.146150715260207     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299907     
 Born           1   4.12459157894595     
 Born           2  0.146313644367677     
 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   1295.88551191454     
 Born           1  5.144557661656662E-002
 Born           2  8.503720293739145E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823604     
 Born           1  5.142945518284159E-002
 Born           2  8.494676094231763E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343754     
 Born           1  5.140635429360827E-002
 Born           2  8.480521008978693E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407185     
 Born           1  5.138332701197339E-002
 Born           2  8.464188077709902E-005
 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   1295.88551191454     
 Born           1  5.144557661656662E-002
 Born           2  8.503720293739145E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823604     
 Born           1  5.142945518284159E-002
 Born           2  8.494676094231763E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343754     
 Born           1  5.140635429360827E-002
 Born           2  8.480521008978693E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407185     
 Born           1  5.138332701197339E-002
 Born           2  8.464188077709902E-005
 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   1295.65926456062     
 Born           1  5.259963800280314E-002
 Born           2  7.434681877561129E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367752     
 Born           1  5.258335886814600E-002
 Born           2  7.425583949958957E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949325     
 Born           1  5.256007240441452E-002
 Born           2  7.411291490331093E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024775     
 Born           1  5.253693523309719E-002
 Born           2  7.394709259717026E-005
 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   1295.65926456062     
 Born           1  5.259963800280314E-002
 Born           2  7.434681877561129E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367752     
 Born           1  5.258335886814600E-002
 Born           2  7.425583949958957E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949325     
 Born           1  5.256007240441452E-002
 Born           2  7.411291490331093E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024775     
 Born           1  5.253693523309719E-002
 Born           2  7.394709259717026E-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 12,#of points= 12
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456254     
 Born           1  5.259963800096628E-002
 Born           2  7.434681878016432E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367943     
 Born           1  5.258335886627939E-002
 Born           2  7.425583950931058E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949517     
 Born           1  5.256007240254025E-002
 Born           2  7.411291488726527E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024966     
 Born           1  5.253693523124153E-002
 Born           2  7.394709258823065E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456254     
 Born           1  5.259963800096628E-002
 Born           2  7.434681878016432E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367943     
 Born           1  5.258335886627939E-002
 Born           2  7.425583950931058E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949517     
 Born           1  5.256007240254025E-002
 Born           2  7.411291488726527E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024966     
 Born           1  5.253693523124153E-002
 Born           2  7.394709258823065E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191836     
 Born           1  5.144557661475792E-002
 Born           2  8.503720294710880E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823986     
 Born           1  5.142945518097055E-002
 Born           2  8.494676092298364E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344136     
 Born           1  5.140635429175918E-002
 Born           2  8.480521007617253E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407567     
 Born           1  5.138332701012213E-002
 Born           2  8.464188075951040E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191836     
 Born           1  5.144557661475792E-002
 Born           2  8.503720294710880E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823986     
 Born           1  5.142945518097055E-002
 Born           2  8.494676092298364E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775344136     
 Born           1  5.140635429175918E-002
 Born           2  8.480521007617253E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407567     
 Born           1  5.138332701012213E-002
 Born           2  8.464188075951040E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690219     
 Born           1   4.12294252448411     
 Born           2  0.146073219171662     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203397     
 Born           1   4.12290029932324     
 Born           2  0.146083712495637     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159955     
 Born           1   4.12331031505592     
 Born           2  0.146150715273414     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300487     
 Born           1   4.12459157917298     
 Born           2  0.146313644380471     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113690219     
 Born           1   4.12294252448411     
 Born           2  0.146073219171662     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611203397     
 Born           1   4.12290029932324     
 Born           2  0.146083712495637     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159955     
 Born           1   4.12331031505592     
 Born           2  0.146150715273414     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872300487     
 Born           1   4.12459157917298     
 Born           2  0.146313644380471     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018622     
 Born           1  0.908623633634645     
 Born           2  1.310709243007695E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098930     
 Born           1  0.908426656370548     
 Born           2  1.310350050519026E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897475     
 Born           1  0.907703716718302     
 Born           2  1.309149413342015E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878315     
 Born           1  0.906168294770855     
 Born           2  1.306684286773356E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428018622     
 Born           1  0.908623633634645     
 Born           2  1.310709243007695E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066098930     
 Born           1  0.908426656370548     
 Born           2  1.310350050519026E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897475     
 Born           1  0.907703716718302     
 Born           2  1.309149413342015E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878315     
 Born           1  0.906168294770855     
 Born           2  1.306684286773356E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853597     
 Born           1  6.636538490554957E-002
 Born           2  1.068248399409497E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514909     
 Born           1  6.634923122481887E-002
 Born           2  1.067864366256914E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379614     
 Born           1  6.629233967315025E-002
 Born           2  1.066706442514619E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538037     
 Born           1  6.617329099500686E-002
 Born           2  1.064429675427543E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750853597     
 Born           1  6.636538490554957E-002
 Born           2  1.068248399409497E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628514909     
 Born           1  6.634923122481887E-002
 Born           2  1.067864366256914E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731379614     
 Born           1  6.629233967315025E-002
 Born           2  1.066706442514619E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691538037     
 Born           1  6.617329099500686E-002
 Born           2  1.064429675427543E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354533     
 Born           1  6.654303958496600E-002
 Born           2  1.080816687499950E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021441     
 Born           1  6.652676453596455E-002
 Born           2  1.080421120452422E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893024     
 Born           1  6.646967398602903E-002
 Born           2  1.079239100776712E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701510     
 Born           1  6.635038279745430E-002
 Born           2  1.076924381299165E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686354533     
 Born           1  6.654303958496600E-002
 Born           2  1.080816687499950E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532021441     
 Born           1  6.652676453596455E-002
 Born           2  1.080421120452422E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492893024     
 Born           1  6.646967398602903E-002
 Born           2  1.079239100776712E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135701510     
 Born           1  6.635038279745430E-002
 Born           2  1.076924381299165E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353357     
 Born           1  6.654303956733679E-002
 Born           2  1.080816687203482E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020267     
 Born           1  6.652676451832393E-002
 Born           2  1.080421120441172E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492891859     
 Born           1  6.646967396841463E-002
 Born           2  1.079239100716817E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700364     
 Born           1  6.635038277982716E-002
 Born           2  1.076924381334024E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686353357     
 Born           1  6.654303956733679E-002
 Born           2  1.080816687203482E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532020267     
 Born           1  6.652676451832393E-002
 Born           2  1.080421120441172E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67492891859     
 Born           1  6.646967396841463E-002
 Born           2  1.079239100716817E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135700364     
 Born           1  6.635038277982716E-002
 Born           2  1.076924381334024E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854624     
 Born           1  6.636538489146009E-002
 Born           2  1.068248398609685E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515935     
 Born           1  6.634923121071697E-002
 Born           2  1.067864365869610E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380641     
 Born           1  6.629233965913722E-002
 Born           2  1.066706441856159E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691539066     
 Born           1  6.617329098094014E-002
 Born           2  1.064429674912636E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750854624     
 Born           1  6.636538489146009E-002
 Born           2  1.068248398609685E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628515935     
 Born           1  6.634923121071697E-002
 Born           2  1.067864365869610E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731380641     
 Born           1  6.629233965913722E-002
 Born           2  1.066706441856159E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691539066     
 Born           1  6.617329098094014E-002
 Born           2  1.064429674912636E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428019094     
 Born           1  0.908623634279491     
 Born           2  1.310709244392791E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099401     
 Born           1  0.908426657015229     
 Born           2  1.310350051906047E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897941     
 Born           1  0.907703717362463     
 Born           2  1.309149414727521E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878769     
 Born           1  0.906168295413732     
 Born           2  1.306684288159879E-002
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24428019094     
 Born           1  0.908623634279491     
 Born           2  1.310709244392791E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066099401     
 Born           1  0.908426657015229     
 Born           2  1.310350051906047E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989897941     
 Born           1  0.907703717362463     
 Born           2  1.309149414727521E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477878769     
 Born           1  0.906168295413732     
 Born           2  1.306684288159879E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689638     
 Born           1   4.12294252425706     
 Born           2  0.146073219158544     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202816     
 Born           1   4.12290029909618     
 Born           2  0.146083712482699     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159374     
 Born           1   4.12331031482889     
 Born           2  0.146150715260207     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299907     
 Born           1   4.12459157894595     
 Born           2  0.146313644367677     
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113689638     
 Born           1   4.12294252425706     
 Born           2  0.146073219158544     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611202816     
 Born           1   4.12290029909618     
 Born           2  0.146083712482699     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739159374     
 Born           1   4.12331031482889     
 Born           2  0.146150715260207     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872299907     
 Born           1   4.12459157894595     
 Born           2  0.146313644367677     
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191454     
 Born           1  5.144557661656662E-002
 Born           2  8.503720293739145E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823604     
 Born           1  5.142945518284159E-002
 Born           2  8.494676094231763E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343754     
 Born           1  5.140635429360827E-002
 Born           2  8.480521008978693E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407185     
 Born           1  5.138332701197339E-002
 Born           2  8.464188077709902E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551191454     
 Born           1  5.144557661656662E-002
 Born           2  8.503720293739145E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341823604     
 Born           1  5.142945518284159E-002
 Born           2  8.494676094231763E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775343754     
 Born           1  5.140635429360827E-002
 Born           2  8.480521008978693E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854407185     
 Born           1  5.138332701197339E-002
 Born           2  8.464188077709902E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456062     
 Born           1  5.259963800280314E-002
 Born           2  7.434681877561129E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367752     
 Born           1  5.258335886814600E-002
 Born           2  7.425583949958957E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949325     
 Born           1  5.256007240441452E-002
 Born           2  7.411291490331093E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024775     
 Born           1  5.253693523309719E-002
 Born           2  7.394709259717026E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926456062     
 Born           1  5.259963800280314E-002
 Born           2  7.434681877561129E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721367752     
 Born           1  5.258335886814600E-002
 Born           2  7.425583949958957E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173949325     
 Born           1  5.256007240441452E-002
 Born           2  7.411291490331093E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09296024775     
 Born           1  5.253693523309719E-002
 Born           2  7.394709259717026E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000003  0.00000003    0.0000
          p =  0.00000124  0.00000124    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000165  0.00000165    0.0000
                           0.00000330
   ===========================================
      2   s =  0.00010423  0.00010423    0.0000
          p =  0.00010237  0.00010237    0.0000
          d =  0.00003455  0.00003455    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00023983  0.00023983    0.0000
                           0.00047965
   ===========================================
      3   s =  0.04585205  0.04585205    0.0000
          p =  0.04993158  0.04993158    0.0000
          d =  0.02548668  0.02548668    0.0000
          ns  -0.00037200 -0.00037200    0.0000
          ------------------------------------
          TOT  0.12089832  0.12089832    0.0000
                           0.24179663
   ===========================================
      4   s =  0.41317920  0.41317920    0.0000
          p =  0.30798170  0.30798170    0.0000
          d =  4.66481336  4.66481336    0.0000
          ns  -0.00183310 -0.00183310    0.0000
          ------------------------------------
          TOT  5.38414117  5.38414117    0.0000
                          10.76828233
   ===========================================
      5   s =  0.40893465  0.40893465    0.0000
          p =  0.39433360  0.39433360    0.0000
          d =  4.69525655  4.69525655    0.0000
          ns  -0.00276300 -0.00276300    0.0000
          ------------------------------------
          TOT  5.49576180  5.49576180    0.0000
                          10.99152360
   ===========================================
      6   s =  0.40896942  0.40896942    0.0000
          p =  0.40111845  0.40111845    0.0000
          d =  4.69163313  4.69163313    0.0000
          ns  -0.00276376 -0.00276376    0.0000
          ------------------------------------
          TOT  5.49895724  5.49895724    0.0000
                          10.99791448
   ===========================================
      7   s =  0.40896942  0.40896942    0.0000
          p =  0.40111845  0.40111845    0.0000
          d =  4.69163313  4.69163313    0.0000
          ns  -0.00276376 -0.00276376    0.0000
          ------------------------------------
          TOT  5.49895724  5.49895724    0.0000
                          10.99791448
   ===========================================
      8   s =  0.40893465  0.40893465    0.0000
          p =  0.39433360  0.39433360    0.0000
          d =  4.69525655  4.69525655    0.0000
          ns  -0.00276300 -0.00276300    0.0000
          ------------------------------------
          TOT  5.49576180  5.49576180    0.0000
                          10.99152360
   ===========================================
      9   s =  0.41317920  0.41317920    0.0000
          p =  0.30798170  0.30798170    0.0000
          d =  4.66481336  4.66481336    0.0000
          ns  -0.00183310 -0.00183310    0.0000
          ------------------------------------
          TOT  5.38414117  5.38414117    0.0000
                          10.76828233
   ===========================================
     10   s =  0.04585205  0.04585205    0.0000
          p =  0.04993158  0.04993158    0.0000
          d =  0.02548668  0.02548668    0.0000
          ns  -0.00037200 -0.00037200    0.0000
          ------------------------------------
          TOT  0.12089832  0.12089832    0.0000
                           0.24179663
   ===========================================
     11   s =  0.00010423  0.00010423    0.0000
          p =  0.00010237  0.00010237    0.0000
          d =  0.00003455  0.00003455    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00023983  0.00023983    0.0000
                           0.00047965
   ===========================================
     12   s =  0.00000003  0.00000003    0.0000
          p =  0.00000124  0.00000124    0.0000
          d =  0.00000038  0.00000038    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)   66.0000000063824     
 
##############################################################################
                                 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    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 :  36 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 =  0.000480
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.241797
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.768282
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991524
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.997914
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.997914
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.991524
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.768282
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.241797
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000480
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  36 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5774325323 Delta E_F =   0.22413613E-09
                new E FERMI   0.5774325320  DOS(E_F) =     2.371649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.585135D-01  5.436224D-07
                  2    0.000480  1.577837D-01  3.158679D-04
                  3    0.241797 -5.867208D-02  3.792592D-02
                  4   -0.231718  1.727341D-02  3.913020D-02
                  5   -0.008476 -1.880948D-01  1.305829D-03
                  6   -0.002086 -1.920620D-01  3.130536D-04
                  7   -0.002086 -1.920620D-01 -3.130536D-04
                  8   -0.008476 -1.880948D-01 -1.305829D-03
                  9   -0.231718  1.727341D-02 -3.913020D-02
                 10    0.241797 -5.867208D-02 -3.792592D-02
                 11    0.000480  1.577837D-01 -3.158679D-04
                 12    0.000003  1.585135D-01 -5.436220D-07
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
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 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
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 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
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 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
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 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
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 in espcb:           6           1           9           5
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 in espcb:           1           0          10           5
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 in espcb:           5           0          10           5
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 in espcb:           1           0          11           6
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 in espcb:           6           1          11           6
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 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
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 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
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 in espcb:           1           0          13           7
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 in espcb:           1           0          14           7
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 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
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 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
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 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
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 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
  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
 Vacancies are ignored for VBC
  VOL INT.   193.538134364  VAV INT.  -165.574902760  VMT ZERO     0.855515650
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.6421D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.1883D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  5.2792D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  7.8532D-10  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  4.9290D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.7290D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  4.4493D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  8.5847D-10  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  1.7678D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.5667D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  4.3406D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0646D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  4.4044D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0672D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.8498D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.5962D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  4.5867D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  8.4731D-10  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  4.9164D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  5.7287D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  5.2556D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  7.8255D-10  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  5.6298D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  7.1881D-09  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION  36 average rms-error : v+ + v- =  6.0003D-09
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 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
 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
 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
 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
 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
 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
 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
 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
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 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
 POT_NS_CUTOFF INFO: cutting ns component          24
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 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
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000106
                                   band energy per atom :    0.0000010649

     coulomb  contribution :   0      0.00000026  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000026

     ex.-cor. contribution :   0     -0.00000003  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000003

     eff. pot. contribution     :     -0.00000335
     total double counting contribution                 :     -0.00000312

   Total contribution of atom  1 =    -0.00000205
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00021458
                                   band energy per atom :    0.0002145806

     coulomb  contribution :   0      0.00003821  1     -0.00000013
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003766

     ex.-cor. contribution :   0     -0.00001514  1     -0.00000926
                               2     -0.00000140  3      0.00000049
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002522

     eff. pot. contribution     :     -0.00047930
     total double counting contribution                 :     -0.00046686

   Total contribution of atom  2 =    -0.00025228
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08634349
                                   band energy per atom :    0.0863434928

     coulomb  contribution :   0      0.01456535  1     -0.00566904
                               2     -0.00133736  3     -0.00003212
                               4     -0.00006796
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00745886

     ex.-cor. contribution :   0     -0.05231950  1     -0.02323738
                               2     -0.00184537  3      0.00056863
                               4      0.00019072
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07664290

     eff. pot. contribution     :     -0.12224073
     total double counting contribution                 :     -0.19142477

   Total contribution of atom  3 =    -0.10508128
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098344 p = -3455.06623241
                                d =  -921.47951327 f =   -36.25321405
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275156
                                ns     -0.00002303
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098344 p = -3455.06623241
                                d =  -921.47951327 f =   -36.25321405
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275156
                                ns     -0.00002303
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.90959196
                                   band energy per atom :    3.0902944014

     coulomb  contribution :   0  14738.13944233  1     -0.00624037
                               2     -0.00109054  3     -0.00005890
                               4     -0.00007963
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.13197289

     ex.-cor. contribution :   0   -705.78074164  1     -0.00472410
                               2     -0.00126059  3      0.00002465
                               4      0.00179118
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78491050

     eff. pot. contribution     : -28651.21611486
     total double counting contribution                 : -14618.86905247

   Total contribution of atom  4 =-38002.77864444
   ----------------------------------------------------------------------
   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 =     0.03818892 p =     0.09246466
                                d =     1.22843439
                                ns     -0.00014563
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493510 f =   -36.44245184
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843439
                                ns     -0.00014563
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10693856
                                   band energy per atom :    2.7178846892

     coulomb  contribution :   0  14746.21031623  1      0.00001952
                               2     -0.00000242  3      0.00000045
                               4     -0.00000964
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.21032414

     ex.-cor. contribution :   0   -705.96577101  1     -0.00001659
                               2     -0.00000262  3     -0.00000174
                               4      0.00278290
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96300906

     eff. pot. contribution     : -28657.04837028
     total double counting contribution                 : -14616.80105521

   Total contribution of atom  5 =-38002.90799377
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239322 p = -3455.41274673
                                d =  -921.76333350 f =   -36.45511273
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139652
                                ns     -0.00012529
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239322 p = -3455.41274673
                                d =  -921.76333350 f =   -36.45511273
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139652
                                ns     -0.00012529
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23748442
                                   band energy per atom :    2.7096879285

     coulomb  contribution :   0  14746.13622730  1      0.00000007
                               2      0.00000107  3      0.00000001
                               4     -0.00002653
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13620192

     ex.-cor. contribution :   0   -705.96695818  1     -0.00000042
                               2     -0.00000076  3     -0.00000002
                               4      0.00278779
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96417159

     eff. pot. contribution     : -28656.84561234
     total double counting contribution                 : -14616.67358201

   Total contribution of atom  6 =-38002.91106643
   ----------------------------------------------------------------------
   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 =     0.03741022 p =     0.09616252
                                d =     1.22139652
                                ns     -0.00012529
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239321 p = -3455.41274673
                                d =  -921.76333349 f =   -36.45511273
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139652
                                ns     -0.00012529
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23748438
                                   band energy per atom :    2.7096879289

     coulomb  contribution :   0  14746.13622721  1      0.00000007
                               2      0.00000107  3      0.00000001
                               4     -0.00002653
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13620183

     ex.-cor. contribution :   0   -705.96695818  1     -0.00000042
                               2     -0.00000076  3     -0.00000002
                               4      0.00278779
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96417159

     eff. pot. contribution     : -28656.84561229
     total double counting contribution                 : -14616.67358205

   Total contribution of atom  7 =-38002.91106642
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493509 f =   -36.44245184
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843439
                                ns     -0.00014563
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342809 p = -3455.39159659
                                d =  -921.74493509 f =   -36.44245184
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843439
                                ns     -0.00014563
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10693853
                                   band energy per atom :    2.7178846893

     coulomb  contribution :   0  14746.21031617  1      0.00001952
                               2     -0.00000242  3      0.00000045
                               4     -0.00000964
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.21032407

     ex.-cor. contribution :   0   -705.96577101  1     -0.00001659
                               2     -0.00000262  3     -0.00000174
                               4      0.00278290
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96300906

     eff. pot. contribution     : -28657.04837025
     total double counting contribution                 : -14616.80105524

   Total contribution of atom  8 =-38002.90799377
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098345 p = -3455.06623242
                                d =  -921.47951328 f =   -36.25321406
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275156
                                ns     -0.00002303
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098345 p = -3455.06623242
                                d =  -921.47951328 f =   -36.25321406
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275156
                                ns     -0.00002303
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.90959200
                                   band energy per atom :    3.0902944011

     coulomb  contribution :   0  14738.13944241  1     -0.00624037
                               2     -0.00109054  3     -0.00005890
                               4     -0.00007963
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.13197297

     ex.-cor. contribution :   0   -705.78074164  1     -0.00472410
                               2     -0.00126059  3      0.00002465
                               4      0.00179118
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78491050

     eff. pot. contribution     : -28651.21611490
     total double counting contribution                 : -14618.86905244

   Total contribution of atom  9 =-38002.77864444
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08634349
                                   band energy per atom :    0.0863434928

     coulomb  contribution :   0      0.01456535  1     -0.00566904
                               2     -0.00133736  3     -0.00003212
                               4     -0.00006796
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00745886

     ex.-cor. contribution :   0     -0.05231950  1     -0.02323738
                               2     -0.00184537  3      0.00056863
                               4      0.00019072
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07664290

     eff. pot. contribution     :     -0.12224073
     total double counting contribution                 :     -0.19142477

   Total contribution of atom 10 =    -0.10508128
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00021458
                                   band energy per atom :    0.0002145806

     coulomb  contribution :   0      0.00003821  1     -0.00000013
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003766

     ex.-cor. contribution :   0     -0.00001514  1     -0.00000926
                               2     -0.00000140  3      0.00000049
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002522

     eff. pot. contribution     :     -0.00047930
     total double counting contribution                 :     -0.00046686

   Total contribution of atom 11 =    -0.00025228
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000106
                                   band energy per atom :    0.0000010649

     coulomb  contribution :   0      0.00000026  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000026

     ex.-cor. contribution :   0     -0.00000003  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000003

     eff. pot. contribution     :     -0.00000335
     total double counting contribution                 :     -0.00000312

   Total contribution of atom 12 =    -0.00000205
   ----------------------------------------------------------------------
                                   sum of band energies :   17.2088523152
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40608047
                                eV  :         -3102359.22364972
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
