# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220628085013
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103548     
 Born           1  5.354467554801384E-002
 Born           2  7.639222033197307E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514902018     
 Born           1  5.352811253606297E-002
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 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612626     
 Born           1  5.350443390223789E-002
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 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960556     
 Born           1  5.348093291100114E-002
 Born           2  7.598171989873228E-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   1294.69712103548     
 Born           1  5.354467554801384E-002
 Born           2  7.639222033197307E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514902018     
 Born           1  5.352811253606297E-002
 Born           2  7.629877208692930E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612626     
 Born           1  5.350443390223789E-002
 Born           2  7.615198798376000E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960556     
 Born           1  5.348093291100114E-002
 Born           2  7.598171989873228E-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)
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 Born           1  5.234782464438146E-002
 Born           2  8.741050510857846E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 Born           1  5.233142503169259E-002
 Born           2  8.731763473256793E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925899     
 Born           1  5.230793833254955E-002
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 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603233     
 Born           1  5.228455021596019E-002
 Born           2  8.700466414496821E-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   1294.92635115109     
 Born           1  5.234782464438146E-002
 Born           2  8.741050510857846E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568527     
 Born           1  5.233142503169259E-002
 Born           2  8.731763473256793E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925899     
 Born           1  5.230793833254955E-002
 Born           2  8.717230807426744E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603233     
 Born           1  5.228455021596019E-002
 Born           2  8.700466414496821E-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   1331.33972799806     
 Born           1   4.11024446968717     
 Born           2  0.145252766441531     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480348014     
 Born           1   4.11020381625554     
 Born           2  0.145263313220911     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000524     
 Born           1   4.11061851299080     
 Born           2  0.145330430055955     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991880     
 Born           1   4.11190895063062     
 Born           2  0.145493544032476     
 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   1331.33972799806     
 Born           1   4.11024446968717     
 Born           2  0.145252766441531     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480348014     
 Born           1   4.11020381625554     
 Born           2  0.145263313220911     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000524     
 Born           1   4.11061851299080     
 Born           2  0.145330430055955     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991880     
 Born           1   4.11190895063062     
 Born           2  0.145493544032476     
 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   1623.98269793492     
 Born           1  0.917849352313379     
 Born           2  1.337609439922197E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858607     
 Born           1  0.917654010900792     
 Born           2  1.337249590115306E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875670     
 Born           1  0.916938844020566     
 Born           2  1.336049096655645E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073682     
 Born           1  0.915421101393087     
 Born           2  1.333585953476729E-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   1623.98269793492     
 Born           1  0.917849352313379     
 Born           2  1.337609439922197E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858607     
 Born           1  0.917654010900792     
 Born           2  1.337249590115306E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875670     
 Born           1  0.916938844020566     
 Born           2  1.336049096655645E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073682     
 Born           1  0.915421101393087     
 Born           2  1.333585953476729E-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   1639.06034465161     
 Born           1  6.767030098520796E-002
 Born           2  1.103615448387426E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330561385     
 Born           1  6.765414343863735E-002
 Born           2  1.103225429202982E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292192431     
 Born           1  6.759744336141731E-002
 Born           2  1.102053395343997E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416946833     
 Born           1  6.747894088101936E-002
 Born           2  1.099752184415921E-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   1639.06034465161     
 Born           1  6.767030098520796E-002
 Born           2  1.103615448387426E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330561385     
 Born           1  6.765414343863735E-002
 Born           2  1.103225429202982E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292192431     
 Born           1  6.759744336141731E-002
 Born           2  1.102053395343997E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416946833     
 Born           1  6.747894088101936E-002
 Born           2  1.099752184415921E-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   1638.41495463447     
 Born           1  6.727710943294045E-002
 Born           2  1.098173652214267E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796730581     
 Born           1  6.726098123151938E-002
 Born           2  1.097777148832645E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781465712     
 Born           1  6.720468106520583E-002
 Born           2  1.096599868397831E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958784833     
 Born           1  6.708724003878216E-002
 Born           2  1.094300941937428E-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   1638.41495463447     
 Born           1  6.727710943294045E-002
 Born           2  1.098173652214267E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796730581     
 Born           1  6.726098123151938E-002
 Born           2  1.097777148832645E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781465712     
 Born           1  6.720468106520583E-002
 Born           2  1.096599868397831E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958784833     
 Born           1  6.708724003878216E-002
 Born           2  1.094300941937428E-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   1638.60502591184     
 Born           1  6.860525903816461E-002
 Born           2  1.110335930694345E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796143703     
 Born           1  6.858883519642882E-002
 Born           2  1.109934761691205E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746585616     
 Born           1  6.853138162759781E-002
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 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846930217     
 Born           1  6.841144219693170E-002
 Born           2  1.106417734783168E-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   1638.60502591184     
 Born           1  6.860525903816461E-002
 Born           2  1.110335930694345E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796143703     
 Born           1  6.858883519642882E-002
 Born           2  1.109934761691205E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746585616     
 Born           1  6.853138162759781E-002
 Born           2  1.108743650531334E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846930217     
 Born           1  6.841144219693170E-002
 Born           2  1.106417734783168E-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   1637.67443119371     
 Born           1  6.712090091597187E-002
 Born           2  1.123894200152006E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799078953     
 Born           1  6.710484193172163E-002
 Born           2  1.123491809482247E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026798083     
 Born           1  6.704883253480308E-002
 Born           2  1.122293360784080E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748704915     
 Born           1  6.693203435418521E-002
 Born           2  1.119949778974869E-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   1637.67443119371     
 Born           1  6.712090091597187E-002
 Born           2  1.123894200152006E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799078953     
 Born           1  6.710484193172163E-002
 Born           2  1.123491809482247E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026798083     
 Born           1  6.704883253480308E-002
 Born           2  1.122293360784080E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748704915     
 Born           1  6.693203435418521E-002
 Born           2  1.119949778974869E-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   1638.60502596923     
 Born           1  6.860525862508500E-002
 Born           2  1.110335921211490E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796149435     
 Born           1  6.858883478340796E-002
 Born           2  1.109934752566518E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746591312     
 Born           1  6.853138121490406E-002
 Born           2  1.108743640986107E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846935833     
 Born           1  6.841144178493308E-002
 Born           2  1.106417725295047E-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   1638.60502596923     
 Born           1  6.860525862508500E-002
 Born           2  1.110335921211490E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796149435     
 Born           1  6.858883478340796E-002
 Born           2  1.109934752566518E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746591312     
 Born           1  6.853138121490406E-002
 Born           2  1.108743640986107E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846935833     
 Born           1  6.841144178493308E-002
 Born           2  1.106417725295047E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495454696     
 Born           1  6.727710936667763E-002
 Born           2  1.098173651954658E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796721838     
 Born           1  6.726098116527936E-002
 Born           2  1.097777148253992E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781457008     
 Born           1  6.720468099898656E-002
 Born           2  1.096599868087980E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958776214     
 Born           1  6.708723997277939E-002
 Born           2  1.094300941590162E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495454696     
 Born           1  6.727710936667763E-002
 Born           2  1.098173651954658E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796721838     
 Born           1  6.726098116527936E-002
 Born           2  1.097777148253992E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781457008     
 Born           1  6.720468099898656E-002
 Born           2  1.096599868087980E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958776214     
 Born           1  6.708723997277939E-002
 Born           2  1.094300941590162E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034466483     
 Born           1  6.767030104838037E-002
 Born           2  1.103615450476764E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330562704     
 Born           1  6.765414350175075E-002
 Born           2  1.103225431305130E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292193740     
 Born           1  6.759744342454803E-002
 Born           2  1.102053397617166E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416948120     
 Born           1  6.747894094396890E-002
 Born           2  1.099752186949487E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034466483     
 Born           1  6.767030104838037E-002
 Born           2  1.103615450476764E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330562704     
 Born           1  6.765414350175075E-002
 Born           2  1.103225431305130E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292193740     
 Born           1  6.759744342454803E-002
 Born           2  1.102053397617166E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416948120     
 Born           1  6.747894094396890E-002
 Born           2  1.099752186949487E-004
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269792951     
 Born           1  0.917849351724158     
 Born           2  1.337609438685511E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858066     
 Born           1  0.917654010311722     
 Born           2  1.337249588869572E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875133     
 Born           1  0.916938843431854     
 Born           2  1.336049095421862E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073152     
 Born           1  0.915421100805431     
 Born           2  1.333585952247533E-002
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269792951     
 Born           1  0.917849351724158     
 Born           2  1.337609438685511E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858066     
 Born           1  0.917654010311722     
 Born           2  1.337249588869572E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875133     
 Born           1  0.916938843431854     
 Born           2  1.336049095421862E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073152     
 Born           1  0.915421100805431     
 Born           2  1.333585952247533E-002
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799479     
 Born           1   4.11024446795982     
 Born           2  0.145252766349530     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480347687     
 Born           1   4.11020381452820     
 Born           2  0.145263313128851     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000197     
 Born           1   4.11061851126332     
 Born           2  0.145330429963865     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991554     
 Born           1   4.11190894890262     
 Born           2  0.145493543940268     
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799479     
 Born           1   4.11024446795982     
 Born           2  0.145252766349530     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480347687     
 Born           1   4.11020381452820     
 Born           2  0.145263313128851     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000197     
 Born           1   4.11061851126332     
 Born           2  0.145330429963865     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991554     
 Born           1   4.11190894890262     
 Born           2  0.145493543940268     
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635114911     
 Born           1  5.234782463560990E-002
 Born           2  8.741050509989310E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568329     
 Born           1  5.233142502287844E-002
 Born           2  8.731763472474148E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925701     
 Born           1  5.230793832370088E-002
 Born           2  8.717230808043476E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603036     
 Born           1  5.228455020710986E-002
 Born           2  8.700466411236811E-005
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635114911     
 Born           1  5.234782463560990E-002
 Born           2  8.741050509989310E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568329     
 Born           1  5.233142502287844E-002
 Born           2  8.731763472474148E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925701     
 Born           1  5.230793832370088E-002
 Born           2  8.717230808043476E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603036     
 Born           1  5.228455020710986E-002
 Born           2  8.700466411236811E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103448     
 Born           1  5.354467554896905E-002
 Born           2  7.639222032288278E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514901918     
 Born           1  5.352811253703307E-002
 Born           2  7.629877211798440E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612526     
 Born           1  5.350443390320029E-002
 Born           2  7.615198798756577E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960456     
 Born           1  5.348093291195764E-002
 Born           2  7.598171989887364E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103448     
 Born           1  5.354467554896905E-002
 Born           2  7.639222032288278E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514901918     
 Born           1  5.352811253703307E-002
 Born           2  7.629877211798440E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612526     
 Born           1  5.350443390320029E-002
 Born           2  7.615198798756577E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960456     
 Born           1  5.348093291195764E-002
 Born           2  7.598171989887364E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

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

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103548     
 Born           1  5.354467554801384E-002
 Born           2  7.639222033197307E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514902018     
 Born           1  5.352811253606297E-002
 Born           2  7.629877208692930E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612626     
 Born           1  5.350443390223789E-002
 Born           2  7.615198798376000E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960556     
 Born           1  5.348093291100114E-002
 Born           2  7.598171989873228E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103548     
 Born           1  5.354467554801384E-002
 Born           2  7.639222033197307E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514902018     
 Born           1  5.352811253606297E-002
 Born           2  7.629877208692930E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612626     
 Born           1  5.350443390223789E-002
 Born           2  7.615198798376000E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960556     
 Born           1  5.348093291100114E-002
 Born           2  7.598171989873228E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635115109     
 Born           1  5.234782464438146E-002
 Born           2  8.741050510857846E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568527     
 Born           1  5.233142503169259E-002
 Born           2  8.731763473256793E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925899     
 Born           1  5.230793833254955E-002
 Born           2  8.717230807426744E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603233     
 Born           1  5.228455021596019E-002
 Born           2  8.700466414496821E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635115109     
 Born           1  5.234782464438146E-002
 Born           2  8.741050510857846E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568527     
 Born           1  5.233142503169259E-002
 Born           2  8.731763473256793E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925899     
 Born           1  5.230793833254955E-002
 Born           2  8.717230807426744E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603233     
 Born           1  5.228455021596019E-002
 Born           2  8.700466414496821E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799806     
 Born           1   4.11024446968717     
 Born           2  0.145252766441531     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480348014     
 Born           1   4.11020381625554     
 Born           2  0.145263313220911     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000524     
 Born           1   4.11061851299080     
 Born           2  0.145330430055955     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991880     
 Born           1   4.11190895063062     
 Born           2  0.145493544032476     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799806     
 Born           1   4.11024446968717     
 Born           2  0.145252766441531     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480348014     
 Born           1   4.11020381625554     
 Born           2  0.145263313220911     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000524     
 Born           1   4.11061851299080     
 Born           2  0.145330430055955     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991880     
 Born           1   4.11190895063062     
 Born           2  0.145493544032476     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269793492     
 Born           1  0.917849352313379     
 Born           2  1.337609439922197E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858607     
 Born           1  0.917654010900792     
 Born           2  1.337249590115306E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875670     
 Born           1  0.916938844020566     
 Born           2  1.336049096655645E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073682     
 Born           1  0.915421101393087     
 Born           2  1.333585953476729E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269793492     
 Born           1  0.917849352313379     
 Born           2  1.337609439922197E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858607     
 Born           1  0.917654010900792     
 Born           2  1.337249590115306E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875670     
 Born           1  0.916938844020566     
 Born           2  1.336049096655645E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073682     
 Born           1  0.915421101393087     
 Born           2  1.333585953476729E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034465161     
 Born           1  6.767030098520796E-002
 Born           2  1.103615448387426E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330561385     
 Born           1  6.765414343863735E-002
 Born           2  1.103225429202982E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292192431     
 Born           1  6.759744336141731E-002
 Born           2  1.102053395343997E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416946833     
 Born           1  6.747894088101936E-002
 Born           2  1.099752184415921E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034465161     
 Born           1  6.767030098520796E-002
 Born           2  1.103615448387426E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330561385     
 Born           1  6.765414343863735E-002
 Born           2  1.103225429202982E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292192431     
 Born           1  6.759744336141731E-002
 Born           2  1.102053395343997E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416946833     
 Born           1  6.747894088101936E-002
 Born           2  1.099752184415921E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495463447     
 Born           1  6.727710943294045E-002
 Born           2  1.098173652214267E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796730581     
 Born           1  6.726098123151938E-002
 Born           2  1.097777148832645E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781465712     
 Born           1  6.720468106520583E-002
 Born           2  1.096599868397831E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958784833     
 Born           1  6.708724003878216E-002
 Born           2  1.094300941937428E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495463447     
 Born           1  6.727710943294045E-002
 Born           2  1.098173652214267E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796730581     
 Born           1  6.726098123151938E-002
 Born           2  1.097777148832645E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781465712     
 Born           1  6.720468106520583E-002
 Born           2  1.096599868397831E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958784833     
 Born           1  6.708724003878216E-002
 Born           2  1.094300941937428E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502591184     
 Born           1  6.860525903816461E-002
 Born           2  1.110335930694345E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796143703     
 Born           1  6.858883519642882E-002
 Born           2  1.109934761691205E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746585616     
 Born           1  6.853138162759781E-002
 Born           2  1.108743650531334E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846930217     
 Born           1  6.841144219693170E-002
 Born           2  1.106417734783168E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502591184     
 Born           1  6.860525903816461E-002
 Born           2  1.110335930694345E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796143703     
 Born           1  6.858883519642882E-002
 Born           2  1.109934761691205E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746585616     
 Born           1  6.853138162759781E-002
 Born           2  1.108743650531334E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846930217     
 Born           1  6.841144219693170E-002
 Born           2  1.106417734783168E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443119371     
 Born           1  6.712090091597187E-002
 Born           2  1.123894200152006E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799078953     
 Born           1  6.710484193172163E-002
 Born           2  1.123491809482247E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026798083     
 Born           1  6.704883253480308E-002
 Born           2  1.122293360784080E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748704915     
 Born           1  6.693203435418521E-002
 Born           2  1.119949778974869E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443119371     
 Born           1  6.712090091597187E-002
 Born           2  1.123894200152006E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799078953     
 Born           1  6.710484193172163E-002
 Born           2  1.123491809482247E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026798083     
 Born           1  6.704883253480308E-002
 Born           2  1.122293360784080E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748704915     
 Born           1  6.693203435418521E-002
 Born           2  1.119949778974869E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502596923     
 Born           1  6.860525862508500E-002
 Born           2  1.110335921211490E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796149435     
 Born           1  6.858883478340796E-002
 Born           2  1.109934752566518E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746591312     
 Born           1  6.853138121490406E-002
 Born           2  1.108743640986107E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846935833     
 Born           1  6.841144178493308E-002
 Born           2  1.106417725295047E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502596923     
 Born           1  6.860525862508500E-002
 Born           2  1.110335921211490E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796149435     
 Born           1  6.858883478340796E-002
 Born           2  1.109934752566518E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746591312     
 Born           1  6.853138121490406E-002
 Born           2  1.108743640986107E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846935833     
 Born           1  6.841144178493308E-002
 Born           2  1.106417725295047E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495454696     
 Born           1  6.727710936667763E-002
 Born           2  1.098173651954658E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796721838     
 Born           1  6.726098116527936E-002
 Born           2  1.097777148253992E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781457008     
 Born           1  6.720468099898656E-002
 Born           2  1.096599868087980E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958776214     
 Born           1  6.708723997277939E-002
 Born           2  1.094300941590162E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495454696     
 Born           1  6.727710936667763E-002
 Born           2  1.098173651954658E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796721838     
 Born           1  6.726098116527936E-002
 Born           2  1.097777148253992E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781457008     
 Born           1  6.720468099898656E-002
 Born           2  1.096599868087980E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958776214     
 Born           1  6.708723997277939E-002
 Born           2  1.094300941590162E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034466483     
 Born           1  6.767030104838037E-002
 Born           2  1.103615450476764E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330562704     
 Born           1  6.765414350175075E-002
 Born           2  1.103225431305130E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292193740     
 Born           1  6.759744342454803E-002
 Born           2  1.102053397617166E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416948120     
 Born           1  6.747894094396890E-002
 Born           2  1.099752186949487E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034466483     
 Born           1  6.767030104838037E-002
 Born           2  1.103615450476764E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330562704     
 Born           1  6.765414350175075E-002
 Born           2  1.103225431305130E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292193740     
 Born           1  6.759744342454803E-002
 Born           2  1.102053397617166E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416948120     
 Born           1  6.747894094396890E-002
 Born           2  1.099752186949487E-004
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269792951     
 Born           1  0.917849351724158     
 Born           2  1.337609438685511E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858066     
 Born           1  0.917654010311722     
 Born           2  1.337249588869572E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875133     
 Born           1  0.916938843431854     
 Born           2  1.336049095421862E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073152     
 Born           1  0.915421100805431     
 Born           2  1.333585952247533E-002
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269792951     
 Born           1  0.917849351724158     
 Born           2  1.337609438685511E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273858066     
 Born           1  0.917654010311722     
 Born           2  1.337249588869572E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823875133     
 Born           1  0.916938843431854     
 Born           2  1.336049095421862E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958073152     
 Born           1  0.915421100805431     
 Born           2  1.333585952247533E-002
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799479     
 Born           1   4.11024446795982     
 Born           2  0.145252766349530     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480347687     
 Born           1   4.11020381452820     
 Born           2  0.145263313128851     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000197     
 Born           1   4.11061851126332     
 Born           2  0.145330429963865     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991554     
 Born           1   4.11190894890262     
 Born           2  0.145493543940268     
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972799479     
 Born           1   4.11024446795982     
 Born           2  0.145252766349530     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480347687     
 Born           1   4.11020381452820     
 Born           2  0.145263313128851     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47653000197     
 Born           1   4.11061851126332     
 Born           2  0.145330429963865     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886991554     
 Born           1   4.11190894890262     
 Born           2  0.145493543940268     
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635114911     
 Born           1  5.234782463560990E-002
 Born           2  8.741050509989310E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568329     
 Born           1  5.233142502287844E-002
 Born           2  8.731763472474148E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925701     
 Born           1  5.230793832370088E-002
 Born           2  8.717230808043476E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603036     
 Born           1  5.228455020710986E-002
 Born           2  8.700466411236811E-005
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635114911     
 Born           1  5.234782463560990E-002
 Born           2  8.741050509989310E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433568329     
 Born           1  5.233142502287844E-002
 Born           2  8.731763472474148E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901925701     
 Born           1  5.230793832370088E-002
 Born           2  8.717230808043476E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059603036     
 Born           1  5.228455020710986E-002
 Born           2  8.700466411236811E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103448     
 Born           1  5.354467554896905E-002
 Born           2  7.639222032288278E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514901918     
 Born           1  5.352811253703307E-002
 Born           2  7.629877211798440E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612526     
 Born           1  5.350443390320029E-002
 Born           2  7.615198798756577E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960456     
 Born           1  5.348093291195764E-002
 Born           2  7.598171989887364E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712103448     
 Born           1  5.354467554896905E-002
 Born           2  7.639222032288278E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514901918     
 Born           1  5.352811253703307E-002
 Born           2  7.629877211798440E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002612526     
 Born           1  5.350443390320029E-002
 Born           2  7.615198798756577E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203960456     
 Born           1  5.348093291195764E-002
 Born           2  7.598171989887364E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000039  0.00000039    0.0000
          p =  0.00000066  0.00000066    0.0000
          d =  0.00000065  0.00000065    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000170  0.00000170    0.0000
                           0.00000340
   ===========================================
      2   s =  0.00010768  0.00010768    0.0000
          p =  0.00010271  0.00010271    0.0000
          d =  0.00003546  0.00003546    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00024451  0.00024451    0.0000
                           0.00048902
   ===========================================
      3   s =  0.04597664  0.04597664    0.0000
          p =  0.04994941  0.04994941    0.0000
          d =  0.02547245  0.02547245    0.0000
          ns  -0.00036949 -0.00036949    0.0000
          ------------------------------------
          TOT  0.12102901  0.12102901    0.0000
                           0.24205802
   ===========================================
      4   s =  0.41291971  0.41291971    0.0000
          p =  0.30845242  0.30845242    0.0000
          d =  4.66440092  4.66440092    0.0000
          ns  -0.00181387 -0.00181387    0.0000
          ------------------------------------
          TOT  5.38395918  5.38395918    0.0000
                          10.76791837
   ===========================================
      5   s =  0.40923119  0.40923119    0.0000
          p =  0.39424573  0.39424573    0.0000
          d =  4.69504309  4.69504309    0.0000
          ns  -0.00274575 -0.00274575    0.0000
          ------------------------------------
          TOT  5.49577427  5.49577427    0.0000
                          10.99154854
   ===========================================
      6   s =  0.40876033  0.40876033    0.0000
          p =  0.40159505  0.40159505    0.0000
          d =  4.69155163  4.69155163    0.0000
          ns  -0.00274596 -0.00274596    0.0000
          ------------------------------------
          TOT  5.49916106  5.49916106    0.0000
                          10.99832211
   ===========================================
      7   s =  0.41038894  0.41038894    0.0000
          p =  0.40055595  0.40055595    0.0000
          d =  4.69136818  4.69136818    0.0000
          ns  -0.00273757 -0.00273757    0.0000
          ------------------------------------
          TOT  5.49957550  5.49957550    0.0000
                          10.99915099
   ===========================================
      8   s =  0.41069872  0.41069872    0.0000
          p =  0.40142047  0.40142047    0.0000
          d =  4.69113657  4.69113657    0.0000
          ns  -0.00274622 -0.00274622    0.0000
          ------------------------------------
          TOT  5.50050955  5.50050955    0.0000
                          11.00101911
   ===========================================
      9   s =  0.41038894  0.41038894    0.0000
          p =  0.40055595  0.40055595    0.0000
          d =  4.69136818  4.69136818    0.0000
          ns  -0.00273757 -0.00273757    0.0000
          ------------------------------------
          TOT  5.49957550  5.49957550    0.0000
                          10.99915099
   ===========================================
     10   s =  0.40876033  0.40876033    0.0000
          p =  0.40159505  0.40159505    0.0000
          d =  4.69155163  4.69155163    0.0000
          ns  -0.00274596 -0.00274596    0.0000
          ------------------------------------
          TOT  5.49916105  5.49916105    0.0000
                          10.99832211
   ===========================================
     11   s =  0.40923119  0.40923119    0.0000
          p =  0.39424573  0.39424573    0.0000
          d =  4.69504309  4.69504309    0.0000
          ns  -0.00274575 -0.00274575    0.0000
          ------------------------------------
          TOT  5.49577427  5.49577427    0.0000
                          10.99154854
   ===========================================
     12   s =  0.41291971  0.41291971    0.0000
          p =  0.30845242  0.30845242    0.0000
          d =  4.66440092  4.66440092    0.0000
          ns  -0.00181387 -0.00181387    0.0000
          ------------------------------------
          TOT  5.38395918  5.38395918    0.0000
                          10.76791837
   ===========================================
     13   s =  0.04597664  0.04597664    0.0000
          p =  0.04994941  0.04994941    0.0000
          d =  0.02547245  0.02547245    0.0000
          ns  -0.00036949 -0.00036949    0.0000
          ------------------------------------
          TOT  0.12102901  0.12102901    0.0000
                           0.24205802
   ===========================================
     14   s =  0.00010768  0.00010768    0.0000
          p =  0.00010271  0.00010271    0.0000
          d =  0.00003546  0.00003546    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00024451  0.00024451    0.0000
                           0.00048902
   ===========================================
     15   s =  0.00000039  0.00000039    0.0000
          p =  0.00000066  0.00000066    0.0000
          d =  0.00000065  0.00000065    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000170  0.00000170    0.0000
                           0.00000340
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   98.9999999986998     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  42 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 =  0.000489
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.242058
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.767918
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991549
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.998322
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.999151
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 79.001019
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.999151
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell = 78.998322
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell = 78.991549
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell = 78.767918
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   13 charge in wigner seitz cell =  0.242058
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   14 charge in wigner seitz cell =  0.000489
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   15 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  42 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5876594875 Delta E_F =  -0.31678961E-10
                new E FERMI   0.5876594875  DOS(E_F) =     2.747338
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.937989D-01  5.822200D-07
                  2    0.000489  1.930602D-01  3.174718D-04
                  3    0.242058 -2.369310D-02  3.798848D-02
                  4   -0.232082  5.167890D-02  3.923710D-02
                  5   -0.008451 -1.544104D-01  1.285536D-03
                  6   -0.001678 -1.579789D-01  2.767643D-04
                  7   -0.000849 -1.588545D-01 -6.687362D-05
                  8    0.001019 -1.590826D-01 -6.550574D-11
                  9   -0.000849 -1.588545D-01  6.687358D-05
                 10   -0.001678 -1.579789D-01 -2.767641D-04
                 11   -0.008451 -1.544104D-01 -1.285536D-03
                 12   -0.232082  5.167890D-02 -3.923710D-02
                 13    0.242058 -2.369310D-02 -3.798848D-02
                 14    0.000489  1.930602D-01 -3.174718D-04
                 15    0.000003  1.937989D-01 -5.822322D-07
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
 in espcb:           2           0          13           7
 in espcb:           3           0          13           7
 in espcb:           4           0          13           7
 in espcb:           5           0          13           7
 in espcb:           6           1          13           7
 in espcb:           7           1          13           7
 in espcb:           8           1          13           7
 in espcb:           9           1          13           7
 in espcb:          10           2          13           7
 in espcb:          11           2          13           7
 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
 in espcb:           2           0          14           7
 in espcb:           3           0          14           7
 in espcb:           4           0          14           7
 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
 in espcb:           9           1          14           7
 in espcb:          10           2          14           7
 in espcb:          11           2          14           7
 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
 in espcb:           2           0          15           8
 in espcb:           3           0          15           8
 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
 in espcb:           7           1          15           8
 in espcb:           8           1          15           8
 in espcb:           9           1          15           8
 in espcb:          10           2          15           8
 in espcb:          11           2          15           8
 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
 in espcb:           2           0          16           8
 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
 in espcb:           7           1          16           8
 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
 in espcb:           2           0          17           9
 in espcb:           3           0          17           9
 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
 in espcb:           7           1          17           9
 in espcb:           8           1          17           9
 in espcb:           9           1          17           9
 in espcb:          10           2          17           9
 in espcb:          11           2          17           9
 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
 in espcb:           2           0          18           9
 in espcb:           3           0          18           9
 in espcb:           4           0          18           9
 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
 in espcb:           7           1          18           9
 in espcb:           8           1          18           9
 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
 in espcb:           1           0          19          10
 in espcb:           2           0          19          10
 in espcb:           3           0          19          10
 in espcb:           4           0          19          10
 in espcb:           5           0          19          10
 in espcb:           6           1          19          10
 in espcb:           7           1          19          10
 in espcb:           8           1          19          10
 in espcb:           9           1          19          10
 in espcb:          10           2          19          10
 in espcb:          11           2          19          10
 in espcb:          12           3          19          10
 in espcb:           1           0          20          10
 in espcb:           2           0          20          10
 in espcb:           3           0          20          10
 in espcb:           4           0          20          10
 in espcb:           5           0          20          10
 in espcb:           6           1          20          10
 in espcb:           7           1          20          10
 in espcb:           8           1          20          10
 in espcb:           9           1          20          10
 in espcb:          10           2          20          10
 in espcb:          11           2          20          10
 in espcb:          12           3          20          10
 in espcb:           1           0          21          11
 in espcb:           2           0          21          11
 in espcb:           3           0          21          11
 in espcb:           4           0          21          11
 in espcb:           5           0          21          11
 in espcb:           6           1          21          11
 in espcb:           7           1          21          11
 in espcb:           8           1          21          11
 in espcb:           9           1          21          11
 in espcb:          10           2          21          11
 in espcb:          11           2          21          11
 in espcb:          12           3          21          11
 in espcb:           1           0          22          11
 in espcb:           2           0          22          11
 in espcb:           3           0          22          11
 in espcb:           4           0          22          11
 in espcb:           5           0          22          11
 in espcb:           6           1          22          11
 in espcb:           7           1          22          11
 in espcb:           8           1          22          11
 in espcb:           9           1          22          11
 in espcb:          10           2          22          11
 in espcb:          11           2          22          11
 in espcb:          12           3          22          11
 in espcb:           1           0          23          12
 in espcb:           2           0          23          12
 in espcb:           3           0          23          12
 in espcb:           4           0          23          12
 in espcb:           5           0          23          12
 in espcb:           6           1          23          12
 in espcb:           7           1          23          12
 in espcb:           8           1          23          12
 in espcb:           9           1          23          12
 in espcb:          10           2          23          12
 in espcb:          11           2          23          12
 in espcb:          12           3          23          12
 in espcb:           1           0          24          12
 in espcb:           2           0          24          12
 in espcb:           3           0          24          12
 in espcb:           4           0          24          12
 in espcb:           5           0          24          12
 in espcb:           6           1          24          12
 in espcb:           7           1          24          12
 in espcb:           8           1          24          12
 in espcb:           9           1          24          12
 in espcb:          10           2          24          12
 in espcb:          11           2          24          12
 in espcb:          12           3          24          12
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   290.307201545  VAV INT.  -240.955681348  VMT ZERO     0.830002425
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.2529D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.2681D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  2.0347D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.1284D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  1.9538D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.3641D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  2.5872D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.5452D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  2.9096D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  5.0827D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  3.4719D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0997D-08  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  3.1805D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  9.1846D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  4.5825D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  8.7284D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  3.1016D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  9.0655D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  3.2016D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.0760D-08  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  2.8919D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  5.0773D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  2.5469D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.5309D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 13 :v+ + v- =  1.9147D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  13 :v+ + v- =  6.3373D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 14 :v+ + v- =  2.0079D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  14 :v+ + v- =  3.1061D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 15 :v+ + v- =  2.2395D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  15 :v+ + v- =  3.2520D-09  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION  42 average rms-error : v+ + v- =  2.6287D-08
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   2
      AMJ , ---> J=2,  1

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000018 p =     0.00000030
                                d =     0.00000009
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000018 p =     0.00000030
                                d =     0.00000009
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000112
                                   band energy per atom :    0.0000011211

     coulomb  contribution :   0      0.00000033  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000033

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

     eff. pot. contribution     :     -0.00000348
     total double counting contribution                 :     -0.00000318

   Total contribution of atom  1 =    -0.00000206
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00022409
                                   band energy per atom :    0.0002240866

     coulomb  contribution :   0      0.00004763  1     -0.00000013
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000027
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004703

     ex.-cor. contribution :   0     -0.00001556  1     -0.00000943
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002583

     eff. pot. contribution     :     -0.00049332
     total double counting contribution                 :     -0.00047213

   Total contribution of atom  2 =    -0.00024804
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08867746
                                   band energy per atom :    0.0886774617

     coulomb  contribution :   0      0.01885051  1     -0.00568775
                               2     -0.00134159  3     -0.00003225
                               4     -0.00008052
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.01170840

     ex.-cor. contribution :   0     -0.05239326  1     -0.02325883
                               2     -0.00184264  3      0.00056757
                               4      0.00018947
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07673769

     eff. pot. contribution     :     -0.12466431
     total double counting contribution                 :     -0.18969360

   Total contribution of atom  3 =    -0.10101614
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039835 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039835 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.26824146
                                   band energy per atom :    3.1795218641

     coulomb  contribution :   0  14738.06631307  1     -0.00627925
                               2     -0.00107732  3     -0.00005740
                               4     -0.00014081
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.05875830

     ex.-cor. contribution :   0   -705.77976188  1     -0.00471403
                               2     -0.00125707  3      0.00002520
                               4      0.00177254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78393524

     eff. pot. contribution     : -28651.78943171
     total double counting contribution                 : -14619.51460865

   Total contribution of atom  4 =-38002.78285011
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353155 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608978
                                ns     -0.00016771
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353155 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608978
                                ns     -0.00016771
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47528751
                                   band energy per atom :    2.8068962026

     coulomb  contribution :   0  14746.19895838  1      0.00001923
                               2     -0.00000288  3      0.00000036
                               4     -0.00010385
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.19887125

     ex.-cor. contribution :   0   -705.96543930  1     -0.00001622
                               2     -0.00000192  3     -0.00000162
                               4      0.00276629
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96269277

     eff. pot. contribution     : -28657.66909030
     total double counting contribution                 : -14617.43291183

   Total contribution of atom  5 =-38002.90819934
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908724 p = -3455.30877348
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908724 p = -3455.30877348
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55208312
                                   band energy per atom :    2.8060761345

     coulomb  contribution :   0  14746.13162914  1      0.00000045
                               2      0.00000084  3      0.00000001
                               4     -0.00012186
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13150859

     ex.-cor. contribution :   0   -705.96692306  1     -0.00000059
                               2     -0.00000056  3     -0.00000002
                               4      0.00277076
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96415347

     eff. pot. contribution     : -28657.52665919
     total double counting contribution                 : -14617.35930407

   Total contribution of atom  6 =-38002.91138719
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161095
                                ns     -0.00014212
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161095
                                ns     -0.00014212
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55748185
                                   band energy per atom :    2.8054770551

     coulomb  contribution :   0  14746.20993792  1      0.00000004
                               2      0.00000003  3      0.00000000
                               4     -0.00011997
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.20981801

     ex.-cor. contribution :   0   -705.96768916  1     -0.00000000
                               2     -0.00000003  3     -0.00000000
                               4      0.00276040
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96492880

     eff. pot. contribution     : -28657.59895449
     total double counting contribution                 : -14617.35406528

   Total contribution of atom  7 =-38002.91154712
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79402823 p = -3455.29667653
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =     0.04248261 p =     0.10023463
                                d =     1.26650118
                                ns     -0.00015064
     single particle energies  spin  up    
         core   contribution :  s = -7280.79402823 p = -3455.29667653
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =     0.04248261 p =     0.10023463
                                d =     1.26650118
                                ns     -0.00015064
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47162353
                                   band energy per atom :    2.8181355462

     coulomb  contribution :   0  14746.27184995  1      0.00000000
                               2      0.00000064  3      0.00000000
                               4     -0.00012693
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.27172367

     ex.-cor. contribution :   0   -705.96892984  1     -0.00000000
                               2     -0.00000017  3     -0.00000000
                               4      0.00277248
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96615753

     eff. pot. contribution     : -28657.74614237
     total double counting contribution                 : -14617.44057623

   Total contribution of atom  8 =-38002.91219976
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161095
                                ns     -0.00014212
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161095
                                ns     -0.00014212
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55748183
                                   band energy per atom :    2.8054770533

     coulomb  contribution :   0  14746.20993795  1      0.00000004
                               2      0.00000003  3      0.00000000
                               4     -0.00011997
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.20981805

     ex.-cor. contribution :   0   -705.96768916  1     -0.00000000
                               2     -0.00000003  3     -0.00000000
                               4      0.00276040
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96492880

     eff. pot. contribution     : -28657.59895454
     total double counting contribution                 : -14617.35406529

   Total contribution of atom  9 =-38002.91154712
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908726 p = -3455.30877352
                                d =  -921.67675266 f =   -36.39446626
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908726 p = -3455.30877352
                                d =  -921.67675266 f =   -36.39446626
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55208326
                                   band energy per atom :    2.8060761359

     coulomb  contribution :   0  14746.13162905  1      0.00000045
                               2      0.00000084  3      0.00000001
                               4     -0.00012186
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13150849

     ex.-cor. contribution :   0   -705.96692306  1     -0.00000059
                               2     -0.00000056  3     -0.00000002
                               4      0.00277076
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96415347

     eff. pot. contribution     : -28657.52665902
     total double counting contribution                 : -14617.35930400

   Total contribution of atom 10 =-38002.91138726
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608978
                                ns     -0.00016771
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608978
                                ns     -0.00016771
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47528755
                                   band energy per atom :    2.8068962021

     coulomb  contribution :   0  14746.19895851  1      0.00001923
                               2     -0.00000288  3      0.00000036
                               4     -0.00010385
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.19887138

     ex.-cor. contribution :   0   -705.96543930  1     -0.00001622
                               2     -0.00000192  3     -0.00000162
                               4      0.00276629
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96269278

     eff. pot. contribution     : -28657.66909037
     total double counting contribution                 : -14617.43291177

   Total contribution of atom 11 =-38002.90819931
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039835 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039835 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.26824146
                                   band energy per atom :    3.1795218642

     coulomb  contribution :   0  14738.06631306  1     -0.00627925
                               2     -0.00107732  3     -0.00005740
                               4     -0.00014081
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.05875829

     ex.-cor. contribution :   0   -705.77976188  1     -0.00471403
                               2     -0.00125707  3      0.00002520
                               4      0.00177254
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78393524

     eff. pot. contribution     : -28651.78943170
     total double counting contribution                 : -14619.51460865

   Total contribution of atom 12 =-38002.78285011
   ----------------------------------------------------------------------
   Total energies atom  13
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08867746
                                   band energy per atom :    0.0886774617

     coulomb  contribution :   0      0.01885051  1     -0.00568775
                               2     -0.00134159  3     -0.00003225
                               4     -0.00008052
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.01170840

     ex.-cor. contribution :   0     -0.05239326  1     -0.02325883
                               2     -0.00184264  3      0.00056757
                               4      0.00018947
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07673769

     eff. pot. contribution     :     -0.12466431
     total double counting contribution                 :     -0.18969360

   Total contribution of atom 13 =    -0.10101614
   ----------------------------------------------------------------------
   Total energies atom  14
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00022409
                                   band energy per atom :    0.0002240866

     coulomb  contribution :   0      0.00004763  1     -0.00000013
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000027
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004703

     ex.-cor. contribution :   0     -0.00001556  1     -0.00000943
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002583

     eff. pot. contribution     :     -0.00049332
     total double counting contribution                 :     -0.00047213

   Total contribution of atom 14 =    -0.00024804
   ----------------------------------------------------------------------
   Total energies atom  15
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000018 p =     0.00000030
                                d =     0.00000009
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000018 p =     0.00000030
                                d =     0.00000009
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000112
                                   band energy per atom :    0.0000011211

     coulomb  contribution :   0      0.00000033  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000033

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

     eff. pot. contribution     :     -0.00000348
     total double counting contribution                 :     -0.00000318

   Total contribution of atom 15 =    -0.00000206
   ----------------------------------------------------------------------
                                   sum of band energies :   26.1918833966
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -342026.14269979
                                eV  :         -4653539.29234477
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.587659 (Ry)
     E max =     0.587659 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  48             poles = 5
                       contour: N1 = 7, N2 =  29, N3 = 7
 
===============================================================================
