# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609223920
 ==== 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   1304.66422349969     
 Born           1  5.142990433725082E-002
 Born           2  7.156076563166706E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828289     
 Born           1  5.141390217540510E-002
 Born           2  7.147276300958112E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089024000671E-002
 Born           2  7.133434648146225E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839017     
 Born           1  5.136779972127319E-002
 Born           2  7.117347150478291E-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   1304.66422349969     
 Born           1  5.142990433725082E-002
 Born           2  7.156076563166706E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828289     
 Born           1  5.141390217540510E-002
 Born           2  7.147276300958112E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089024000671E-002
 Born           2  7.133434648146225E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839017     
 Born           1  5.136779972127319E-002
 Born           2  7.117347150478291E-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   1305.26985629993     
 Born           1  5.239785367559143E-002
 Born           2  7.565692555306264E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566393843E-002
 Born           2  7.556927214053227E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035990909E-002
 Born           2  7.543158641457917E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965573536E-002
 Born           2  7.527186881736730E-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   1305.26985629993     
 Born           1  5.239785367559143E-002
 Born           2  7.565692555306264E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566393843E-002
 Born           2  7.556927214053227E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035990909E-002
 Born           2  7.543158641457917E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965573536E-002
 Born           2  7.527186881736730E-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   1335.18072189486     
 Born           1   2.86063348616779     
 Born           2  8.465152403592113E-002
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400593     
 Born           2  8.465720889114708E-002
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550565     
 Born           2  8.469463409362363E-002
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522594     
 Born           2  8.478610209317668E-002
 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   1335.18072189486     
 Born           1   2.86063348616779     
 Born           2  8.465152403592113E-002
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400593     
 Born           2  8.465720889114708E-002
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550565     
 Born           2  8.469463409362363E-002
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522594     
 Born           2  8.478610209317668E-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   1642.81443678413     
 Born           1  0.648224045043341     
 Born           2  8.023047276338733E-003
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548359     
 Born           2  8.020705475086091E-003
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644428     
 Born           2  8.012813985483648E-003
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149858     
 Born           2  7.996564849545838E-003
 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   1642.81443678413     
 Born           1  0.648224045043341     
 Born           2  8.023047276338733E-003
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548359     
 Born           2  8.020705475086091E-003
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644428     
 Born           2  8.012813985483648E-003
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149858     
 Born           2  7.996564849545838E-003
 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   1658.84947876372     
 Born           1  6.976094543584135E-002
 Born           2  1.195479458007129E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459662408E-002
 Born           2  1.195049898450454E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804005472E-002
 Born           2  1.193717933044911E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962593871E-002
 Born           2  1.191067399543224E-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   1658.84947876372     
 Born           1  6.976094543584135E-002
 Born           2  1.195479458007129E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459662408E-002
 Born           2  1.195049898450454E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804005472E-002
 Born           2  1.193717933044911E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962593871E-002
 Born           2  1.191067399543224E-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   1659.42079192617     
 Born           1  7.248066354886963E-002
 Born           2  1.247115759651484E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263496814E-002
 Born           2  1.246664517771508E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436656782E-002
 Born           2  1.245268599962217E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046113766E-002
 Born           2  1.242493655283992E-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   1659.42079192617     
 Born           1  7.248066354886963E-002
 Born           2  1.247115759651484E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263496814E-002
 Born           2  1.246664517771508E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436656782E-002
 Born           2  1.245268599962217E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046113766E-002
 Born           2  1.242493655283992E-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   1659.42079192617     
 Born           1  7.248066354887875E-002
 Born           2  1.247115759732468E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263494346E-002
 Born           2  1.246664517782635E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436654828E-002
 Born           2  1.245268600092716E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046114915E-002
 Born           2  1.242493655111507E-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   1659.42079192617     
 Born           1  7.248066354887875E-002
 Born           2  1.247115759732468E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263494346E-002
 Born           2  1.246664517782635E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436654828E-002
 Born           2  1.245268600092716E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046114915E-002
 Born           2  1.242493655111507E-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   1658.84947876372     
 Born           1  6.976094543584165E-002
 Born           2  1.195479457969944E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459661961E-002
 Born           2  1.195049898595425E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804006763E-002
 Born           2  1.193717932971174E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962590015E-002
 Born           2  1.191067399816117E-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   1658.84947876372     
 Born           1  6.976094543584165E-002
 Born           2  1.195479457969944E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459661961E-002
 Born           2  1.195049898595425E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804006763E-002
 Born           2  1.193717932971174E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962590015E-002
 Born           2  1.191067399816117E-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   1642.81443678413     
 Born           1  0.648224045043323     
 Born           2  8.023047276367714E-003
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548336     
 Born           2  8.020705475054660E-003
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644476     
 Born           2  8.012813985507086E-003
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149837     
 Born           2  7.996564849573926E-003
 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   1642.81443678413     
 Born           1  0.648224045043323     
 Born           2  8.023047276367714E-003
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548336     
 Born           2  8.020705475054660E-003
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644476     
 Born           2  8.012813985507086E-003
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149837     
 Born           2  7.996564849573926E-003
 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   1335.18072189486     
 Born           1   2.86063348616778     
 Born           2  8.465152403592928E-002
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400591     
 Born           2  8.465720889118757E-002
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550564     
 Born           2  8.469463409351932E-002
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522595     
 Born           2  8.478610209318088E-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   1335.18072189486     
 Born           1   2.86063348616778     
 Born           2  8.465152403592928E-002
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400591     
 Born           2  8.465720889118757E-002
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550564     
 Born           2  8.469463409351932E-002
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522595     
 Born           2  8.478610209318088E-002
 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   1305.26985629993     
 Born           1  5.239785367557902E-002
 Born           2  7.565692553994767E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566394909E-002
 Born           2  7.556927213469002E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035991383E-002
 Born           2  7.543158642341850E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965574599E-002
 Born           2  7.527186882815744E-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   1305.26985629993     
 Born           1  5.239785367557902E-002
 Born           2  7.565692553994767E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566394909E-002
 Born           2  7.556927213469002E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035991383E-002
 Born           2  7.543158642341850E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965574599E-002
 Born           2  7.527186882815744E-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   1304.66422349969     
 Born           1  5.142990433724016E-002
 Born           2  7.156076563152758E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828288     
 Born           1  5.141390217538837E-002
 Born           2  7.147276300641580E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089023999667E-002
 Born           2  7.133434648010993E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839018     
 Born           1  5.136779972130027E-002
 Born           2  7.117347151419930E-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   1304.66422349969     
 Born           1  5.142990433724016E-002
 Born           2  7.156076563152758E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828288     
 Born           1  5.141390217538837E-002
 Born           2  7.147276300641580E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089023999667E-002
 Born           2  7.133434648010993E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839018     
 Born           1  5.136779972130027E-002
 Born           2  7.117347151419930E-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   1304.66422349969     
 Born           1  5.142990433725082E-002
 Born           2  7.156076563166706E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828289     
 Born           1  5.141390217540510E-002
 Born           2  7.147276300958112E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089024000671E-002
 Born           2  7.133434648146225E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839017     
 Born           1  5.136779972127319E-002
 Born           2  7.117347150478291E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.66422349969     
 Born           1  5.142990433725082E-002
 Born           2  7.156076563166706E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828289     
 Born           1  5.141390217540510E-002
 Born           2  7.147276300958112E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089024000671E-002
 Born           2  7.133434648146225E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839017     
 Born           1  5.136779972127319E-002
 Born           2  7.117347150478291E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.26985629993     
 Born           1  5.239785367559143E-002
 Born           2  7.565692555306264E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566393843E-002
 Born           2  7.556927214053227E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035990909E-002
 Born           2  7.543158641457917E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965573536E-002
 Born           2  7.527186881736730E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.26985629993     
 Born           1  5.239785367559143E-002
 Born           2  7.565692555306264E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566393843E-002
 Born           2  7.556927214053227E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035990909E-002
 Born           2  7.543158641457917E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965573536E-002
 Born           2  7.527186881736730E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.18072189486     
 Born           1   2.86063348616779     
 Born           2  8.465152403592113E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400593     
 Born           2  8.465720889114708E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550565     
 Born           2  8.469463409362363E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522594     
 Born           2  8.478610209317668E-002
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.18072189486     
 Born           1   2.86063348616779     
 Born           2  8.465152403592113E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400593     
 Born           2  8.465720889114708E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550565     
 Born           2  8.469463409362363E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522594     
 Born           2  8.478610209317668E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.81443678413     
 Born           1  0.648224045043341     
 Born           2  8.023047276338733E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548359     
 Born           2  8.020705475086091E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644428     
 Born           2  8.012813985483648E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149858     
 Born           2  7.996564849545838E-003
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.81443678413     
 Born           1  0.648224045043341     
 Born           2  8.023047276338733E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548359     
 Born           2  8.020705475086091E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644428     
 Born           2  8.012813985483648E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149858     
 Born           2  7.996564849545838E-003
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1658.84947876372     
 Born           1  6.976094543584135E-002
 Born           2  1.195479458007129E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459662408E-002
 Born           2  1.195049898450454E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804005472E-002
 Born           2  1.193717933044911E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962593871E-002
 Born           2  1.191067399543224E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1658.84947876372     
 Born           1  6.976094543584135E-002
 Born           2  1.195479458007129E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459662408E-002
 Born           2  1.195049898450454E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804005472E-002
 Born           2  1.193717933044911E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962593871E-002
 Born           2  1.191067399543224E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.42079192617     
 Born           1  7.248066354886963E-002
 Born           2  1.247115759651484E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263496814E-002
 Born           2  1.246664517771508E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436656782E-002
 Born           2  1.245268599962217E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046113766E-002
 Born           2  1.242493655283992E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.42079192617     
 Born           1  7.248066354886963E-002
 Born           2  1.247115759651484E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263496814E-002
 Born           2  1.246664517771508E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436656782E-002
 Born           2  1.245268599962217E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046113766E-002
 Born           2  1.242493655283992E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.42079192617     
 Born           1  7.248066354887875E-002
 Born           2  1.247115759732468E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263494346E-002
 Born           2  1.246664517782635E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436654828E-002
 Born           2  1.245268600092716E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046114915E-002
 Born           2  1.242493655111507E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.42079192617     
 Born           1  7.248066354887875E-002
 Born           2  1.247115759732468E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.28344486781     
 Born           1  7.246228263494346E-002
 Born           2  1.246664517782635E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.67286359291     
 Born           1  7.239716436654828E-002
 Born           2  1.245268600092716E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.30210791519     
 Born           1  7.226066046114915E-002
 Born           2  1.242493655111507E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1658.84947876372     
 Born           1  6.976094543584165E-002
 Born           2  1.195479457969944E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459661961E-002
 Born           2  1.195049898595425E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804006763E-002
 Born           2  1.193717932971174E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962590015E-002
 Born           2  1.191067399816117E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1658.84947876372     
 Born           1  6.976094543584165E-002
 Born           2  1.195479457969944E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.71284745362     
 Born           1  6.974329459661961E-002
 Born           2  1.195049898595425E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.10544398494     
 Born           1  6.968082804006763E-002
 Born           2  1.193717932971174E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.74179822447     
 Born           1  6.954992962590015E-002
 Born           2  1.191067399816117E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.81443678413     
 Born           1  0.648224045043323     
 Born           2  8.023047276367714E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548336     
 Born           2  8.020705475054660E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644476     
 Born           2  8.012813985507086E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149837     
 Born           2  7.996564849573926E-003
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.81443678413     
 Born           1  0.648224045043323     
 Born           2  8.023047276367714E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.69719312870     
 Born           1  0.648072560548336     
 Born           2  8.020705475054660E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.17590177212     
 Born           1  0.647514740644476     
 Born           2  8.012813985507086E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.00512338030     
 Born           1  0.646328986149837     
 Born           2  7.996564849573926E-003
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.18072189486     
 Born           1   2.86063348616778     
 Born           2  8.465152403592928E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400591     
 Born           2  8.465720889118757E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550564     
 Born           2  8.469463409351932E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522595     
 Born           2  8.478610209318088E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.18072189486     
 Born           1   2.86063348616778     
 Born           2  8.465152403592928E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.20530536970     
 Born           1   2.86059783400591     
 Born           2  8.465720889118757E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.31484045008     
 Born           1   2.86086209550564     
 Born           2  8.469463409351932E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.56223535711     
 Born           1   2.86171029522595     
 Born           2  8.478610209318088E-002
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.26985629993     
 Born           1  5.239785367557902E-002
 Born           2  7.565692553994767E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566394909E-002
 Born           2  7.556927213469002E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035991383E-002
 Born           2  7.543158642341850E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965574599E-002
 Born           2  7.527186882815744E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.26985629993     
 Born           1  5.239785367557902E-002
 Born           2  7.565692553994767E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.29707161372     
 Born           1  5.238192566394909E-002
 Born           2  7.556927213469002E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.41832898524     
 Born           1  5.235907035991383E-002
 Born           2  7.543158642341850E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.69217436362     
 Born           1  5.233622965574599E-002
 Born           2  7.527186882815744E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.66422349969     
 Born           1  5.142990433724016E-002
 Born           2  7.156076563152758E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828288     
 Born           1  5.141390217538837E-002
 Born           2  7.147276300641580E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089023999667E-002
 Born           2  7.133434648010993E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839018     
 Born           1  5.136779972130027E-002
 Born           2  7.117347151419930E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.66422349969     
 Born           1  5.142990433724016E-002
 Born           2  7.156076563152758E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.69146828288     
 Born           1  5.141390217538837E-002
 Born           2  7.147276300641580E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.81285690411     
 Born           1  5.139089023999667E-002
 Born           2  7.133434648010993E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.08699839018     
 Born           1  5.136779972130027E-002
 Born           2  7.117347151419930E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000005  0.00000005    0.0000
          p =  0.00000130  0.00000130    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  0.00000174  0.00000174    0.0000
                           0.00000347
   ===========================================
      2   s =  0.00012564  0.00012564    0.0000
          p =  0.00011560  0.00011560    0.0000
          d =  0.00003736  0.00003736    0.0000
          ns  -0.00000129 -0.00000129    0.0000
          ------------------------------------
          TOT  0.00027731  0.00027731    0.0000
                           0.00055463
   ===========================================
      3   s =  0.04546524  0.04546524    0.0000
          p =  0.04893846  0.04893846    0.0000
          d =  0.02530285  0.02530285    0.0000
          ns  -0.00043979 -0.00043979    0.0000
          ------------------------------------
          TOT  0.11926675  0.11926675    0.0000
                           0.23853350
   ===========================================
      4   s =  0.41456447  0.41456447    0.0000
          p =  0.30551536  0.30551536    0.0000
          d =  4.66708746  4.66708746    0.0000
          ns  -0.00212554 -0.00212554    0.0000
          ------------------------------------
          TOT  5.38504175  5.38504175    0.0000
                          10.77008350
   ===========================================
      5   s =  0.40952969  0.40952969    0.0000
          p =  0.39148773  0.39148773    0.0000
          d =  4.69719325  4.69719325    0.0000
          ns  -0.00311504 -0.00311504    0.0000
          ------------------------------------
          TOT  5.49509563  5.49509563    0.0000
                          10.99019126
   ===========================================
      6   s =  0.40932868  0.40932868    0.0000
          p =  0.39882482  0.39882482    0.0000
          d =  4.69314151  4.69314151    0.0000
          ns  -0.00311871 -0.00311871    0.0000
          ------------------------------------
          TOT  5.49817630  5.49817630    0.0000
                          10.99635260
   ===========================================
      7   s =  0.40932868  0.40932868    0.0000
          p =  0.39882482  0.39882482    0.0000
          d =  4.69314151  4.69314151    0.0000
          ns  -0.00311871 -0.00311871    0.0000
          ------------------------------------
          TOT  5.49817630  5.49817630    0.0000
                          10.99635260
   ===========================================
      8   s =  0.40952969  0.40952969    0.0000
          p =  0.39148773  0.39148773    0.0000
          d =  4.69719325  4.69719325    0.0000
          ns  -0.00311504 -0.00311504    0.0000
          ------------------------------------
          TOT  5.49509563  5.49509563    0.0000
                          10.99019126
   ===========================================
      9   s =  0.41456447  0.41456447    0.0000
          p =  0.30551536  0.30551536    0.0000
          d =  4.66708746  4.66708746    0.0000
          ns  -0.00212554 -0.00212554    0.0000
          ------------------------------------
          TOT  5.38504175  5.38504175    0.0000
                          10.77008350
   ===========================================
     10   s =  0.04546524  0.04546524    0.0000
          p =  0.04893846  0.04893846    0.0000
          d =  0.02530285  0.02530285    0.0000
          ns  -0.00043979 -0.00043979    0.0000
          ------------------------------------
          TOT  0.11926675  0.11926675    0.0000
                           0.23853350
   ===========================================
     11   s =  0.00012564  0.00012564    0.0000
          p =  0.00011560  0.00011560    0.0000
          d =  0.00003736  0.00003736    0.0000
          ns  -0.00000129 -0.00000129    0.0000
          ------------------------------------
          TOT  0.00027731  0.00027731    0.0000
                           0.00055463
   ===========================================
     12   s =  0.00000005  0.00000005    0.0000
          p =  0.00000130  0.00000130    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  0.00000174  0.00000174    0.0000
                           0.00000347
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   65.9914379227162     
 
##############################################################################
                                 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 : 200 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 =  0.000555
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.238534
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.770084
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.990191
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.996353
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.996353
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.990191
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.770084
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.238534
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000555
       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 200 charge neutrality in unit cell =    -0.008562
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5489836870 Delta E_F =  -0.30001958E-03
                new E FERMI   0.5492837066  DOS(E_F) =     2.378200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.589422D-01  3.143430D-06
                  2    0.000555  1.581023D-01  3.364109D-04
                  3    0.238534 -5.641020D-02  3.764037D-02
                  4   -0.229916  1.501898D-02  3.897947D-02
                  5   -0.009809 -1.886987D-01  1.286208D-03
                  6   -0.003647 -1.922289D-01  3.430449D-04
                  7   -0.003647 -1.922289D-01 -3.430449D-04
                  8   -0.009809 -1.886987D-01 -1.286208D-03
                  9   -0.229916  1.501898D-02 -3.897947D-02
                 10    0.238534 -5.641020D-02 -3.764037D-02
                 11    0.000555  1.581023D-01 -3.364109D-04
                 12    0.000003  1.589422D-01 -3.143430D-06
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
 in espcb:           2           0          13           7
 in espcb:           3           0          13           7
 in espcb:           4           0          13           7
 in espcb:           5           0          13           7
 in espcb:           6           1          13           7
 in espcb:           7           1          13           7
 in espcb:           8           1          13           7
 in espcb:           9           1          13           7
 in espcb:          10           2          13           7
 in espcb:          11           2          13           7
 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
 in espcb:           2           0          14           7
 in espcb:           3           0          14           7
 in espcb:           4           0          14           7
 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
 in espcb:           9           1          14           7
 in espcb:          10           2          14           7
 in espcb:          11           2          14           7
 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
 in espcb:           2           0          15           8
 in espcb:           3           0          15           8
 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
 in espcb:           7           1          15           8
 in espcb:           8           1          15           8
 in espcb:           9           1          15           8
 in espcb:          10           2          15           8
 in espcb:          11           2          15           8
 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
 in espcb:           2           0          16           8
 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
 in espcb:           7           1          16           8
 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
 in espcb:           2           0          17           9
 in espcb:           3           0          17           9
 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
 in espcb:           7           1          17           9
 in espcb:           8           1          17           9
 in espcb:           9           1          17           9
 in espcb:          10           2          17           9
 in espcb:          11           2          17           9
 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
 in espcb:           2           0          18           9
 in espcb:           3           0          18           9
 in espcb:           4           0          18           9
 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
 in espcb:           7           1          18           9
 in espcb:           8           1          18           9
 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
  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.  -165.501451617  VMT ZERO     0.855136132
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.6666D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6774D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  5.5545D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.1103D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  2.6305D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.7694D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  2.0470D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.1977D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  1.8053D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0491D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  1.8338D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0313D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  1.8338D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0313D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.8053D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0491D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  2.0470D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.1977D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  2.6305D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.7694D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  5.5545D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.1103D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  5.6666D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.6774D-03  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION 200 average rms-error : v+ + v- =  3.8199D-02
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 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
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019588 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019588 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00039281
                                   band energy per atom :    0.0003928074

     coulomb  contribution :   0      0.00000101  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000102

     ex.-cor. contribution :   0     -0.00000015  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000016

     eff. pot. contribution     :     -0.00001187
     total double counting contribution                 :     -0.00001102

   Total contribution of atom  1 =     0.00038179
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025104 p =     0.00004831
                                d =     0.00001420
                                ns     -0.00000055
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025104 p =     0.00004831
                                d =     0.00001420
                                ns     -0.00000055
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00062603
                                   band energy per atom :    0.0006260279

     coulomb  contribution :   0      0.00004521  1     -0.00000016
                               2     -0.00000016  3     -0.00000006
                               4     -0.00000021
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004461

     ex.-cor. contribution :   0     -0.00001911  1     -0.00001060
                               2     -0.00000158  3      0.00000052
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00003068

     eff. pot. contribution     :     -0.00052052
     total double counting contribution                 :     -0.00050659

   Total contribution of atom  2 =     0.00011944
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01617925 p =     0.01573327
                                d =     0.00753074
                                ns     -0.00010794
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01617925 p =     0.01573327
                                d =     0.00753074
                                ns     -0.00010794
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.07867064
                                   band energy per atom :    0.0786706360

     coulomb  contribution :   0      0.01438086  1     -0.00560929
                               2     -0.00130739  3     -0.00002985
                               4     -0.00007869
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00735564

     ex.-cor. contribution :   0     -0.05169013  1     -0.02258874
                               2     -0.00176050  3      0.00056136
                               4      0.00022503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07525298

     eff. pot. contribution     :     -0.12010953
     total double counting contribution                 :     -0.18800687

   Total contribution of atom  3 =    -0.10933624
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83053560 p = -3455.37755177
                                d =  -921.73174389 f =   -36.43211054
       valence  contribution :  s =     0.06487956 p =     0.07790182
                                d =     1.25149825
                                ns      0.00001736
     single particle energies  spin  up    
         core   contribution :  s = -7280.83053560 p = -3455.37755177
                                d =  -921.73174389 f =   -36.43211054
       valence  contribution :  s =     0.06487956 p =     0.07790182
                                d =     1.25149825
                                ns      0.00001736
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.95528963
                                   band energy per atom :    2.7885939782

     coulomb  contribution :   0  14738.56907098  1     -0.00623934
                               2     -0.00102332  3     -0.00005221
                               4     -0.00008352
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.56167259

     ex.-cor. contribution :   0   -705.78241132  1     -0.00456668
                               2     -0.00125692  3      0.00003063
                               4      0.00206671
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78613757

     eff. pot. contribution     : -28649.59397647
     total double counting contribution                 : -14616.81844145

   Total contribution of atom  4 =-38002.77373108
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.95918923 p = -3455.69466601
                                d =  -921.98933638 f =   -36.61711915
       valence  contribution :  s =     0.02761677 p =     0.08096822
                                d =     1.09887228
                                ns     -0.00005574
     single particle energies  spin  up    
         core   contribution :  s = -7280.95918923 p = -3455.69466601
                                d =  -921.98933638 f =   -36.61711915
       valence  contribution :  s =     0.02761677 p =     0.08096822
                                d =     1.09887228
                                ns     -0.00005574
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.10581846
                                   band energy per atom :    2.4148030645

     coulomb  contribution :   0  14746.59833030  1      0.00002220
                               2     -0.00000271  3      0.00000074
                               4     -0.00000364
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.59834690

     ex.-cor. contribution :   0   -705.96673328  1     -0.00001895
                               2     -0.00000191  3     -0.00000157
                               4      0.00312819
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96362752

     eff. pot. contribution     : -28655.43630948
     total double counting contribution                 : -14614.80159010

   Total contribution of atom  5 =-38002.90740856
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.97128443 p = -3455.72307866
                                d =  -922.01404149 f =   -36.63406082
       valence  contribution :  s =     0.02646689 p =     0.08448196
                                d =     1.08977091
                                ns     -0.00003431
     single particle energies  spin  up    
         core   contribution :  s = -7280.97128443 p = -3455.72307866
                                d =  -922.01404149 f =   -36.63406082
       valence  contribution :  s =     0.02646689 p =     0.08448196
                                d =     1.08977091
                                ns     -0.00003431
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.28355992
                                   band energy per atom :    2.4013708996

     coulomb  contribution :   0  14746.45653349  1     -0.00000003
                               2      0.00000121  3      0.00000000
                               4     -0.00002192
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.45651275

     ex.-cor. contribution :   0   -705.96732491  1     -0.00000042
                               2     -0.00000082  3     -0.00000002
                               4      0.00313616
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96419000

     eff. pot. contribution     : -28655.11999258
     total double counting contribution                 : -14614.62766983

   Total contribution of atom  6 =-38002.91122975
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.97128443 p = -3455.72307866
                                d =  -922.01404149 f =   -36.63406082
       valence  contribution :  s =     0.02646689 p =     0.08448196
                                d =     1.08977091
                                ns     -0.00003431
     single particle energies  spin  up    
         core   contribution :  s = -7280.97128443 p = -3455.72307866
                                d =  -922.01404149 f =   -36.63406082
       valence  contribution :  s =     0.02646689 p =     0.08448196
                                d =     1.08977091
                                ns     -0.00003431
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.28355992
                                   band energy per atom :    2.4013708996

     coulomb  contribution :   0  14746.45653349  1     -0.00000003
                               2      0.00000121  3      0.00000000
                               4     -0.00002192
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.45651275

     ex.-cor. contribution :   0   -705.96732491  1     -0.00000042
                               2     -0.00000082  3     -0.00000002
                               4      0.00313616
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96419000

     eff. pot. contribution     : -28655.11999258
     total double counting contribution                 : -14614.62766983

   Total contribution of atom  7 =-38002.91122975
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.95918923 p = -3455.69466601
                                d =  -921.98933638 f =   -36.61711915
       valence  contribution :  s =     0.02761677 p =     0.08096822
                                d =     1.09887228
                                ns     -0.00005574
     single particle energies  spin  up    
         core   contribution :  s = -7280.95918923 p = -3455.69466601
                                d =  -921.98933638 f =   -36.61711915
       valence  contribution :  s =     0.02761677 p =     0.08096822
                                d =     1.09887228
                                ns     -0.00005574
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.10581846
                                   band energy per atom :    2.4148030645

     coulomb  contribution :   0  14746.59833030  1      0.00002220
                               2     -0.00000271  3      0.00000074
                               4     -0.00000364
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.59834690

     ex.-cor. contribution :   0   -705.96673328  1     -0.00001895
                               2     -0.00000191  3     -0.00000157
                               4      0.00312819
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96362752

     eff. pot. contribution     : -28655.43630948
     total double counting contribution                 : -14614.80159010

   Total contribution of atom  8 =-38002.90740856
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83053560 p = -3455.37755177
                                d =  -921.73174389 f =   -36.43211054
       valence  contribution :  s =     0.06487956 p =     0.07790182
                                d =     1.25149825
                                ns      0.00001736
     single particle energies  spin  up    
         core   contribution :  s = -7280.83053560 p = -3455.37755177
                                d =  -921.73174389 f =   -36.43211054
       valence  contribution :  s =     0.06487956 p =     0.07790182
                                d =     1.25149825
                                ns      0.00001736
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.95528963
                                   band energy per atom :    2.7885939782

     coulomb  contribution :   0  14738.56907098  1     -0.00623934
                               2     -0.00102332  3     -0.00005221
                               4     -0.00008352
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.56167259

     ex.-cor. contribution :   0   -705.78241132  1     -0.00456668
                               2     -0.00125692  3      0.00003063
                               4      0.00206671
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78613757

     eff. pot. contribution     : -28649.59397647
     total double counting contribution                 : -14616.81844145

   Total contribution of atom  9 =-38002.77373108
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01617925 p =     0.01573327
                                d =     0.00753074
                                ns     -0.00010794
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01617925 p =     0.01573327
                                d =     0.00753074
                                ns     -0.00010794
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.07867064
                                   band energy per atom :    0.0786706360

     coulomb  contribution :   0      0.01438086  1     -0.00560929
                               2     -0.00130739  3     -0.00002985
                               4     -0.00007869
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00735564

     ex.-cor. contribution :   0     -0.05169013  1     -0.02258874
                               2     -0.00176050  3      0.00056136
                               4      0.00022503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07525298

     eff. pot. contribution     :     -0.12010953
     total double counting contribution                 :     -0.18800687

   Total contribution of atom 10 =    -0.10933624
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025104 p =     0.00004831
                                d =     0.00001420
                                ns     -0.00000055
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025104 p =     0.00004831
                                d =     0.00001420
                                ns     -0.00000055
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00062603
                                   band energy per atom :    0.0006260279

     coulomb  contribution :   0      0.00004521  1     -0.00000016
                               2     -0.00000016  3     -0.00000006
                               4     -0.00000021
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004461

     ex.-cor. contribution :   0     -0.00001911  1     -0.00001060
                               2     -0.00000158  3      0.00000052
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00003068

     eff. pot. contribution     :     -0.00052052
     total double counting contribution                 :     -0.00050659

   Total contribution of atom 11 =     0.00011944
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019588 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019588 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00039281
                                   band energy per atom :    0.0003928074

     coulomb  contribution :   0      0.00000101  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000102

     ex.-cor. contribution :   0     -0.00000015  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000016

     eff. pot. contribution     :     -0.00001187
     total double counting contribution                 :     -0.00001102

   Total contribution of atom 12 =     0.00038179
   ----------------------------------------------------------------------
                                   sum of band energies :   15.3689148275
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40240880
                                eV  :         -3102359.17369371
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
