# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609230002
 ==== 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   1297.49162803868     
 Born           1  5.235708020642016E-002
 Born           2  7.375614992478635E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831914041E-002
 Born           2  7.366578949438127E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866799765E-002
 Born           2  7.352380151750343E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133930795E-002
 Born           2  7.335900614327639E-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   1297.49162803868     
 Born           1  5.235708020642016E-002
 Born           2  7.375614992478635E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831914041E-002
 Born           2  7.366578949438127E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866799765E-002
 Born           2  7.352380151750343E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133930795E-002
 Born           2  7.335900614327639E-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   1298.21072414218     
 Born           1  5.346965600591554E-002
 Born           2  7.861195882632622E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374866379E-002
 Born           2  7.852203329014728E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290057341E-002
 Born           2  7.838095472699963E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603272946E-002
 Born           2  7.821759852546334E-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   1298.21072414218     
 Born           1  5.346965600591554E-002
 Born           2  7.861195882632622E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374866379E-002
 Born           2  7.852203329014728E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290057341E-002
 Born           2  7.838095472699963E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603272946E-002
 Born           2  7.821759852546334E-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   1333.07279768238     
 Born           1   3.80912806581472     
 Born           2  0.129688167424107     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749532     
 Born           2  0.129697330347334     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038907     
 Born           2  0.129756324149269     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122628     
 Born           2  0.129899977918663     
 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   1333.07279768238     
 Born           1   3.80912806581472     
 Born           2  0.129688167424107     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749532     
 Born           2  0.129697330347334     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038907     
 Born           2  0.129756324149269     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122628     
 Born           2  0.129899977918663     
 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   1631.12450188658     
 Born           1  0.842075169896983     
 Born           2  1.173315252202148E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352888     
 Born           2  1.172987992722270E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230218     
 Born           2  1.171895691049747E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093841     
 Born           2  1.169654371236428E-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   1631.12450188658     
 Born           1  0.842075169896983     
 Born           2  1.173315252202148E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352888     
 Born           2  1.172987992722270E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230218     
 Born           2  1.171895691049747E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093841     
 Born           2  1.169654371236428E-002
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.30005005563     
 Born           1  6.619008762415730E-002
 Born           2  1.081314920010001E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634809247E-002
 Born           2  1.080929057111115E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224644702E-002
 Born           2  1.079755462309625E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719459044E-002
 Born           2  1.077439079952391E-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   1646.30005005563     
 Born           1  6.619008762415730E-002
 Born           2  1.081314920010001E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634809247E-002
 Born           2  1.080929057111115E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224644702E-002
 Born           2  1.079755462309625E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719459044E-002
 Born           2  1.077439079952391E-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)
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 Born           1  6.858818137173256E-002
 Born           2  1.112357504510098E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389605     
 Born           1  6.857140130426222E-002
 Born           2  1.111953915329047E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750152293E-002
 Born           2  1.110736420491975E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436978     
 Born           1  6.838804757090099E-002
 Born           2  1.108342157086655E-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   1646.64673179129     
 Born           1  6.858818137173256E-002
 Born           2  1.112357504510098E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389605     
 Born           1  6.857140130426222E-002
 Born           2  1.111953915329047E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750152293E-002
 Born           2  1.110736420491975E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436978     
 Born           1  6.838804757090099E-002
 Born           2  1.108342157086655E-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   1646.64673179129     
 Born           1  6.858818137172738E-002
 Born           2  1.112357504356211E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389604     
 Born           1  6.857140130426063E-002
 Born           2  1.111953914987043E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750148375E-002
 Born           2  1.110736420563059E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436977     
 Born           1  6.838804757087212E-002
 Born           2  1.108342157040045E-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   1646.64673179129     
 Born           1  6.858818137172738E-002
 Born           2  1.112357504356211E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389604     
 Born           1  6.857140130426063E-002
 Born           2  1.111953914987043E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750148375E-002
 Born           2  1.110736420563059E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436977     
 Born           1  6.838804757087212E-002
 Born           2  1.108342157040045E-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   1646.30005005563     
 Born           1  6.619008762416655E-002
 Born           2  1.081314920146513E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634807139E-002
 Born           2  1.080929057005189E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224641817E-002
 Born           2  1.079755462084918E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719457487E-002
 Born           2  1.077439079894161E-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   1646.30005005563     
 Born           1  6.619008762416655E-002
 Born           2  1.081314920146513E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634807139E-002
 Born           2  1.080929057005189E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224641817E-002
 Born           2  1.079755462084918E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719457487E-002
 Born           2  1.077439079894161E-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   1631.12450188659     
 Born           1  0.842075169897016     
 Born           2  1.173315252198657E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352981     
 Born           2  1.172987992724529E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230304     
 Born           2  1.171895691045403E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093913     
 Born           2  1.169654371233376E-002
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.12450188659     
 Born           1  0.842075169897016     
 Born           2  1.173315252198657E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352981     
 Born           2  1.172987992724529E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230304     
 Born           2  1.171895691045403E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093913     
 Born           2  1.169654371233376E-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   1333.07279768238     
 Born           1   3.80912806581475     
 Born           2  0.129688167424094     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749534     
 Born           2  0.129697330347277     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038908     
 Born           2  0.129756324149294     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122629     
 Born           2  0.129899977918741     
 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   1333.07279768238     
 Born           1   3.80912806581475     
 Born           2  0.129688167424094     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749534     
 Born           2  0.129697330347277     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038908     
 Born           2  0.129756324149294     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122629     
 Born           2  0.129899977918741     
 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   1298.21072414217     
 Born           1  5.346965600588297E-002
 Born           2  7.861195883967637E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374865076E-002
 Born           2  7.852203328897495E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290055461E-002
 Born           2  7.838095471854214E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603275120E-002
 Born           2  7.821759854520862E-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   1298.21072414217     
 Born           1  5.346965600588297E-002
 Born           2  7.861195883967637E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374865076E-002
 Born           2  7.852203328897495E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290055461E-002
 Born           2  7.838095471854214E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603275120E-002
 Born           2  7.821759854520862E-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   1297.49162803868     
 Born           1  5.235708020639923E-002
 Born           2  7.375614991352348E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831911849E-002
 Born           2  7.366578950886164E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866798289E-002
 Born           2  7.352380153793526E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133927247E-002
 Born           2  7.335900614462166E-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   1297.49162803868     
 Born           1  5.235708020639923E-002
 Born           2  7.375614991352348E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831911849E-002
 Born           2  7.366578950886164E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866798289E-002
 Born           2  7.352380153793526E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133927247E-002
 Born           2  7.335900614462166E-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   1297.49162803868     
 Born           1  5.235708020642016E-002
 Born           2  7.375614992478635E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831914041E-002
 Born           2  7.366578949438127E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866799765E-002
 Born           2  7.352380151750343E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133930795E-002
 Born           2  7.335900614327639E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.49162803868     
 Born           1  5.235708020642016E-002
 Born           2  7.375614992478635E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831914041E-002
 Born           2  7.366578949438127E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866799765E-002
 Born           2  7.352380151750343E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133930795E-002
 Born           2  7.335900614327639E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.21072414218     
 Born           1  5.346965600591554E-002
 Born           2  7.861195882632622E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374866379E-002
 Born           2  7.852203329014728E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290057341E-002
 Born           2  7.838095472699963E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603272946E-002
 Born           2  7.821759852546334E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.21072414218     
 Born           1  5.346965600591554E-002
 Born           2  7.861195882632622E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374866379E-002
 Born           2  7.852203329014728E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290057341E-002
 Born           2  7.838095472699963E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603272946E-002
 Born           2  7.821759852546334E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07279768238     
 Born           1   3.80912806581472     
 Born           2  0.129688167424107     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749532     
 Born           2  0.129697330347334     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038907     
 Born           2  0.129756324149269     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122628     
 Born           2  0.129899977918663     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07279768238     
 Born           1   3.80912806581472     
 Born           2  0.129688167424107     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749532     
 Born           2  0.129697330347334     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038907     
 Born           2  0.129756324149269     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122628     
 Born           2  0.129899977918663     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.12450188658     
 Born           1  0.842075169896983     
 Born           2  1.173315252202148E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352888     
 Born           2  1.172987992722270E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230218     
 Born           2  1.171895691049747E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093841     
 Born           2  1.169654371236428E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.12450188658     
 Born           1  0.842075169896983     
 Born           2  1.173315252202148E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352888     
 Born           2  1.172987992722270E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230218     
 Born           2  1.171895691049747E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093841     
 Born           2  1.169654371236428E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.30005005563     
 Born           1  6.619008762415730E-002
 Born           2  1.081314920010001E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634809247E-002
 Born           2  1.080929057111115E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224644702E-002
 Born           2  1.079755462309625E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719459044E-002
 Born           2  1.077439079952391E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.30005005563     
 Born           1  6.619008762415730E-002
 Born           2  1.081314920010001E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634809247E-002
 Born           2  1.080929057111115E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224644702E-002
 Born           2  1.079755462309625E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719459044E-002
 Born           2  1.077439079952391E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.64673179129     
 Born           1  6.858818137173256E-002
 Born           2  1.112357504510098E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389605     
 Born           1  6.857140130426222E-002
 Born           2  1.111953915329047E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750152293E-002
 Born           2  1.110736420491975E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436978     
 Born           1  6.838804757090099E-002
 Born           2  1.108342157086655E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.64673179129     
 Born           1  6.858818137173256E-002
 Born           2  1.112357504510098E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389605     
 Born           1  6.857140130426222E-002
 Born           2  1.111953915329047E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750152293E-002
 Born           2  1.110736420491975E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436978     
 Born           1  6.838804757090099E-002
 Born           2  1.108342157086655E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.64673179129     
 Born           1  6.858818137172738E-002
 Born           2  1.112357504356211E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389604     
 Born           1  6.857140130426063E-002
 Born           2  1.111953914987043E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750148375E-002
 Born           2  1.110736420563059E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436977     
 Born           1  6.838804757087212E-002
 Born           2  1.108342157040045E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.64673179129     
 Born           1  6.858818137172738E-002
 Born           2  1.112357504356211E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.52220389604     
 Born           1  6.857140130426063E-002
 Born           2  1.111953914987043E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.96855531665     
 Born           1  6.851214750148375E-002
 Born           2  1.110736420563059E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.72528436977     
 Born           1  6.838804757087212E-002
 Born           2  1.108342157040045E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.30005005563     
 Born           1  6.619008762416655E-002
 Born           2  1.081314920146513E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634807139E-002
 Born           2  1.080929057005189E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224641817E-002
 Born           2  1.079755462084918E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719457487E-002
 Born           2  1.077439079894161E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.30005005563     
 Born           1  6.619008762416655E-002
 Born           2  1.081314920146513E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.17600744154     
 Born           1  6.617394634807139E-002
 Born           2  1.080929057005189E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.62451364243     
 Born           1  6.611688224641817E-002
 Born           2  1.079755462084918E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.38606497107     
 Born           1  6.599731719457487E-002
 Born           2  1.077439079894161E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.12450188659     
 Born           1  0.842075169897016     
 Born           2  1.173315252198657E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352981     
 Born           2  1.172987992724529E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230304     
 Born           2  1.171895691045403E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093913     
 Born           2  1.169654371233376E-002
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.12450188659     
 Born           1  0.842075169897016     
 Born           2  1.173315252198657E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.01834532153     
 Born           1  0.841889586352981     
 Born           2  1.172987992724529E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.54630933861     
 Born           1  0.841209015230304     
 Born           2  1.171895691045403E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.48591475638     
 Born           1  0.839764048093913     
 Born           2  1.169654371233376E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07279768238     
 Born           1   3.80912806581475     
 Born           2  0.129688167424094     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749534     
 Born           2  0.129697330347277     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038908     
 Born           2  0.129756324149294     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122629     
 Born           2  0.129899977918741     
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07279768238     
 Born           1   3.80912806581475     
 Born           2  0.129688167424094     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.09769022207     
 Born           1   3.80908672749534     
 Born           2  0.129697330347277     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.20860191218     
 Born           1   3.80945898038908     
 Born           2  0.129756324149294     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.45910318802     
 Born           1   3.81063021122629     
 Born           2  0.129899977918741     
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.21072414217     
 Born           1  5.346965600588297E-002
 Born           2  7.861195883967637E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374865076E-002
 Born           2  7.852203328897495E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290055461E-002
 Born           2  7.838095471854214E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603275120E-002
 Born           2  7.821759854520862E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.21072414217     
 Born           1  5.346965600588297E-002
 Born           2  7.861195883967637E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.23849639539     
 Born           1  5.345352374865076E-002
 Born           2  7.852203328897495E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.36223444518     
 Born           1  5.343048290055461E-002
 Born           2  7.838095471854214E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.64167760654     
 Born           1  5.340765603275120E-002
 Born           2  7.821759854520862E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.49162803868     
 Born           1  5.235708020639923E-002
 Born           2  7.375614991352348E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831911849E-002
 Born           2  7.366578950886164E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866798289E-002
 Born           2  7.352380153793526E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133927247E-002
 Born           2  7.335900614462166E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.49162803868     
 Born           1  5.235708020639923E-002
 Born           2  7.375614991352348E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.51943612543     
 Born           1  5.234085831911849E-002
 Born           2  7.366578950886164E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.64333377255     
 Born           1  5.231762866798289E-002
 Born           2  7.352380153793526E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.92313701542     
 Born           1  5.229450133927247E-002
 Born           2  7.335900614462166E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000003  0.00000003    0.0000
          p =  0.00000126  0.00000126    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000167  0.00000167    0.0000
                           0.00000333
   ===========================================
      2   s =  0.00010873  0.00010873    0.0000
          p =  0.00010523  0.00010523    0.0000
          d =  0.00003512  0.00003512    0.0000
          ns  -0.00000132 -0.00000132    0.0000
          ------------------------------------
          TOT  0.00024776  0.00024776    0.0000
                           0.00049551
   ===========================================
      3   s =  0.04581738  0.04581738    0.0000
          p =  0.04974263  0.04974263    0.0000
          d =  0.02545321  0.02545321    0.0000
          ns  -0.00038552 -0.00038552    0.0000
          ------------------------------------
          TOT  0.12062770  0.12062770    0.0000
                           0.24125540
   ===========================================
      4   s =  0.41346577  0.41346577    0.0000
          p =  0.30767549  0.30767549    0.0000
          d =  4.66504782  4.66504782    0.0000
          ns  -0.00189528 -0.00189528    0.0000
          ------------------------------------
          TOT  5.38429380  5.38429380    0.0000
                          10.76858760
   ===========================================
      5   s =  0.40908262  0.40908262    0.0000
          p =  0.39386843  0.39386843    0.0000
          d =  4.69547099  4.69547099    0.0000
          ns  -0.00283314 -0.00283314    0.0000
          ------------------------------------
          TOT  5.49558890  5.49558890    0.0000
                          10.99117780
   ===========================================
      6   s =  0.40908613  0.40908613    0.0000
          p =  0.40082351  0.40082351    0.0000
          d =  4.69176107  4.69176107    0.0000
          ns  -0.00283560 -0.00283560    0.0000
          ------------------------------------
          TOT  5.49883511  5.49883511    0.0000
                          10.99767022
   ===========================================
      7   s =  0.40908613  0.40908613    0.0000
          p =  0.40082351  0.40082351    0.0000
          d =  4.69176107  4.69176107    0.0000
          ns  -0.00283560 -0.00283560    0.0000
          ------------------------------------
          TOT  5.49883511  5.49883511    0.0000
                          10.99767022
   ===========================================
      8   s =  0.40908262  0.40908262    0.0000
          p =  0.39386843  0.39386843    0.0000
          d =  4.69547099  4.69547099    0.0000
          ns  -0.00283314 -0.00283314    0.0000
          ------------------------------------
          TOT  5.49558890  5.49558890    0.0000
                          10.99117780
   ===========================================
      9   s =  0.41346577  0.41346577    0.0000
          p =  0.30767549  0.30767549    0.0000
          d =  4.66504782  4.66504782    0.0000
          ns  -0.00189528 -0.00189528    0.0000
          ------------------------------------
          TOT  5.38429380  5.38429380    0.0000
                          10.76858760
   ===========================================
     10   s =  0.04581738  0.04581738    0.0000
          p =  0.04974263  0.04974263    0.0000
          d =  0.02545321  0.02545321    0.0000
          ns  -0.00038552 -0.00038552    0.0000
          ------------------------------------
          TOT  0.12062770  0.12062770    0.0000
                           0.24125540
   ===========================================
     11   s =  0.00010873  0.00010873    0.0000
          p =  0.00010523  0.00010523    0.0000
          d =  0.00003512  0.00003512    0.0000
          ns  -0.00000132 -0.00000132    0.0000
          ------------------------------------
          TOT  0.00024776  0.00024776    0.0000
                           0.00049551
   ===========================================
     12   s =  0.00000003  0.00000003    0.0000
          p =  0.00000126  0.00000126    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000167  0.00000167    0.0000
                           0.00000333
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   65.9983797221521     
 
##############################################################################
                                 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 : 157 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 =  0.000496
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.241255
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.768588
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991178
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.997670
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.997670
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.991178
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.768588
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.241255
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000496
       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 157 charge neutrality in unit cell =    -0.001620
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5718134469 Delta E_F =  -0.56849035E-04
                new E FERMI   0.5718702959  DOS(E_F) =     2.375118
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.585828D-01  1.005777D-06
                  2    0.000496  1.578313D-01  3.199755D-04
                  3    0.241255 -5.835594D-02  3.789009D-02
                  4   -0.231412  1.690601D-02  3.908613D-02
                  5   -0.008822 -1.880925D-01  1.286855D-03
                  6   -0.002330 -1.921326D-01  3.674957D-04
                  7   -0.002330 -1.921326D-01 -3.674957D-04
                  8   -0.008822 -1.880925D-01 -1.286855D-03
                  9   -0.231412  1.690601D-02 -3.908613D-02
                 10    0.241255 -5.835594D-02 -3.789009D-02
                 11    0.000496  1.578313D-01 -3.199755D-04
                 12    0.000003  1.585828D-01 -1.005777D-06
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
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 in espcb:           1           0           8           4
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 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
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 in espcb:           8           1           8           4
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 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
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 in espcb:           6           1           9           5
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 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
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 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
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 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
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 in espcb:           1           0          12           6
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 in espcb:           1           0          13           7
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 in espcb:           1           0          14           7
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 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
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 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
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 in espcb:          10           2          15           8
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 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
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 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
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 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
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 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
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 in espcb:           3           0          18           9
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 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
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 in espcb:          10           2          18           9
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 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.  -165.565168151  VMT ZERO     0.855465352
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.1700D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.4404D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  1.1610D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.4443D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  5.6204D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.0303D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  3.9990D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.4478D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  3.5399D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.4156D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  3.5822D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.1486D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  3.5822D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.1486D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  3.5399D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.4156D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  3.9990D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.4478D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  5.6204D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.0303D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  1.1610D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.4443D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  1.1700D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.4404D-04  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION 157 average rms-error : v+ + v- =  7.9939D-03
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 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           3
 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           3
 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           3
 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
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================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003862 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003862 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00007828
                                   band energy per atom :    0.0000782805

     coulomb  contribution :   0      0.00000039  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000039

     ex.-cor. contribution :   0     -0.00000004  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000005

     eff. pot. contribution     :     -0.00000496
     total double counting contribution                 :     -0.00000461

   Total contribution of atom  1 =     0.00007367
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008856 p =     0.00004621
                                d =     0.00001409
                                ns     -0.00000059
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008856 p =     0.00004621
                                d =     0.00001409
                                ns     -0.00000059
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00029655
                                   band energy per atom :    0.0002965533

     coulomb  contribution :   0      0.00003965  1     -0.00000014
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003909

     ex.-cor. contribution :   0     -0.00001594  1     -0.00000955
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002634

     eff. pot. contribution     :     -0.00048977
     total double counting contribution                 :     -0.00047702

   Total contribution of atom  2 =    -0.00018047
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719336 p =     0.01717172
                                d =     0.00817577
                                ns     -0.00010167
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719336 p =     0.01717172
                                d =     0.00817577
                                ns     -0.00010167
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08487835
                                   band energy per atom :    0.0848783485

     coulomb  contribution :   0      0.01452857  1     -0.00566389
                               2     -0.00133204  3     -0.00003156
                               4     -0.00007011
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00743097

     ex.-cor. contribution :   0     -0.05222851  1     -0.02311096
                               2     -0.00182569  3      0.00056679
                               4      0.00019761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07640076

     eff. pot. contribution     :     -0.12193796
     total double counting contribution                 :     -0.19090775

   Total contribution of atom  3 =    -0.10602940
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.72823812 p = -3455.13090429
                                d =  -921.53265418 f =   -36.28973989
       valence  contribution :  s =     0.07331020 p =     0.08522243
                                d =     1.35722180
                                ns     -0.00001531
     single particle energies  spin  up    
         core   contribution :  s = -7280.72823812 p = -3455.13090429
                                d =  -921.53265418 f =   -36.28973989
       valence  contribution :  s =     0.07331020 p =     0.08522243
                                d =     1.35722180
                                ns     -0.00001531
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23384.33159475
                                   band energy per atom :    3.0314782126

     coulomb  contribution :   0  14738.18575908  1     -0.00623249
                               2     -0.00107782  3     -0.00005861
                               4     -0.00008065
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.17830952

     ex.-cor. contribution :   0   -705.78099640  1     -0.00469908
                               2     -0.00125839  3      0.00002604
                               4      0.00185027
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78507757

     eff. pot. contribution     : -28650.83943182
     total double counting contribution                 : -14618.44619987

   Total contribution of atom  4 =-38002.77779462
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.85958894 p = -3455.45376390
                                d =  -921.79571268 f =   -36.47738834
       valence  contribution :  s =     0.03608592 p =     0.09021765
                                d =     1.20338327
                                ns     -0.00012985
     single particle energies  spin  up    
         core   contribution :  s = -7280.85958894 p = -3455.45376390
                                d =  -921.79571268 f =   -36.47738834
       valence  contribution :  s =     0.03608592 p =     0.09021765
                                d =     1.20338327
                                ns     -0.00012985
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.51379372
                                   band energy per atom :    2.6591139976

     coulomb  contribution :   0  14746.24820599  1      0.00002017
                               2     -0.00000265  3      0.00000078
                               4     -0.00000890
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.24821539

     ex.-cor. contribution :   0   -705.96576004  1     -0.00001699
                               2     -0.00000168  3     -0.00000156
                               4      0.00285202
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96292825

     eff. pot. contribution     : -28656.67921581
     total double counting contribution                 : -14616.39392867

   Total contribution of atom  5 =-38002.90772239
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.86938391 p = -3455.47689803
                                d =  -921.81579378 f =   -36.49124895
       valence  contribution :  s =     0.03521182 p =     0.09386924
                                d =     1.19567180
                                ns     -0.00010879
     single particle energies  spin  up    
         core   contribution :  s = -7280.86938391 p = -3455.47689803
                                d =  -921.81579378 f =   -36.49124895
       valence  contribution :  s =     0.03521182 p =     0.09386924
                                d =     1.19567180
                                ns     -0.00010879
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.65736119
                                   band energy per atom :    2.6492881465

     coulomb  contribution :   0  14746.16735637  1     -0.00000013
                               2      0.00000140  3      0.00000001
                               4     -0.00002573
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.16733191

     ex.-cor. contribution :   0   -705.96697358  1     -0.00000029
                               2     -0.00000089  3     -0.00000002
                               4      0.00285875
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96411603

     eff. pot. contribution     : -28656.45696741
     total double counting contribution                 : -14616.25375152

   Total contribution of atom  6 =-38002.91111272
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.86938391 p = -3455.47689803
                                d =  -921.81579378 f =   -36.49124895
       valence  contribution :  s =     0.03521182 p =     0.09386924
                                d =     1.19567180
                                ns     -0.00010879
     single particle energies  spin  up    
         core   contribution :  s = -7280.86938391 p = -3455.47689803
                                d =  -921.81579378 f =   -36.49124895
       valence  contribution :  s =     0.03521182 p =     0.09386924
                                d =     1.19567180
                                ns     -0.00010879
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.65736119
                                   band energy per atom :    2.6492881465

     coulomb  contribution :   0  14746.16735637  1     -0.00000013
                               2      0.00000140  3      0.00000001
                               4     -0.00002573
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.16733191

     ex.-cor. contribution :   0   -705.96697358  1     -0.00000029
                               2     -0.00000089  3     -0.00000002
                               4      0.00285875
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96411603

     eff. pot. contribution     : -28656.45696741
     total double counting contribution                 : -14616.25375152

   Total contribution of atom  7 =-38002.91111272
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.85958894 p = -3455.45376390
                                d =  -921.79571268 f =   -36.47738834
       valence  contribution :  s =     0.03608592 p =     0.09021765
                                d =     1.20338327
                                ns     -0.00012985
     single particle energies  spin  up    
         core   contribution :  s = -7280.85958894 p = -3455.45376390
                                d =  -921.79571268 f =   -36.47738834
       valence  contribution :  s =     0.03608592 p =     0.09021765
                                d =     1.20338327
                                ns     -0.00012985
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.51379372
                                   band energy per atom :    2.6591139976

     coulomb  contribution :   0  14746.24820599  1      0.00002017
                               2     -0.00000265  3      0.00000078
                               4     -0.00000890
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.24821539

     ex.-cor. contribution :   0   -705.96576004  1     -0.00001699
                               2     -0.00000168  3     -0.00000156
                               4      0.00285202
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96292825

     eff. pot. contribution     : -28656.67921581
     total double counting contribution                 : -14616.39392867

   Total contribution of atom  8 =-38002.90772239
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.72823812 p = -3455.13090429
                                d =  -921.53265418 f =   -36.28973989
       valence  contribution :  s =     0.07331020 p =     0.08522243
                                d =     1.35722180
                                ns     -0.00001531
     single particle energies  spin  up    
         core   contribution :  s = -7280.72823812 p = -3455.13090429
                                d =  -921.53265418 f =   -36.28973989
       valence  contribution :  s =     0.07331020 p =     0.08522243
                                d =     1.35722180
                                ns     -0.00001531
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23384.33159475
                                   band energy per atom :    3.0314782126

     coulomb  contribution :   0  14738.18575908  1     -0.00623249
                               2     -0.00107782  3     -0.00005861
                               4     -0.00008065
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.17830952

     ex.-cor. contribution :   0   -705.78099640  1     -0.00469908
                               2     -0.00125839  3      0.00002604
                               4      0.00185027
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78507757

     eff. pot. contribution     : -28650.83943182
     total double counting contribution                 : -14618.44619987

   Total contribution of atom  9 =-38002.77779462
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719336 p =     0.01717172
                                d =     0.00817577
                                ns     -0.00010167
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719336 p =     0.01717172
                                d =     0.00817577
                                ns     -0.00010167
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08487835
                                   band energy per atom :    0.0848783485

     coulomb  contribution :   0      0.01452857  1     -0.00566389
                               2     -0.00133204  3     -0.00003156
                               4     -0.00007011
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00743097

     ex.-cor. contribution :   0     -0.05222851  1     -0.02311096
                               2     -0.00182569  3      0.00056679
                               4      0.00019761
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07640076

     eff. pot. contribution     :     -0.12193796
     total double counting contribution                 :     -0.19090775

   Total contribution of atom 10 =    -0.10602940
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008856 p =     0.00004621
                                d =     0.00001409
                                ns     -0.00000059
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008856 p =     0.00004621
                                d =     0.00001409
                                ns     -0.00000059
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00029655
                                   band energy per atom :    0.0002965533

     coulomb  contribution :   0      0.00003965  1     -0.00000014
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003909

     ex.-cor. contribution :   0     -0.00001594  1     -0.00000955
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002634

     eff. pot. contribution     :     -0.00048977
     total double counting contribution                 :     -0.00047702

   Total contribution of atom 11 =    -0.00018047
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003862 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003862 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00007828
                                   band energy per atom :    0.0000782805

     coulomb  contribution :   0      0.00000039  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000039

     ex.-cor. contribution :   0     -0.00000004  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000005

     eff. pot. contribution     :     -0.00000496
     total double counting contribution                 :     -0.00000461

   Total contribution of atom 12 =     0.00007367
   ----------------------------------------------------------------------
                                   sum of band energies :   16.8502670780
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40553185
                                eV  :         -3102359.21618522
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
