# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609231814
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
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 Born           1  5.259963871338026E-002
 Born           2  7.434682088405440E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 Born           1  5.258335957843004E-002
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 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851526     
 Born           1  5.256007311428310E-002
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 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295927054     
 Born           1  5.253693594258652E-002
 Born           2  7.394709470652976E-005
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926358221     
 Born           1  5.259963871338026E-002
 Born           2  7.434682088405440E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269919     
 Born           1  5.258335957843004E-002
 Born           2  7.425584163278433E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851526     
 Born           1  5.256007311428310E-002
 Born           2  7.411291701501511E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295927054     
 Born           1  5.253693594258652E-002
 Born           2  7.394709470652976E-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  5.144557751402958E-002
 Born           2  8.503720575488108E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770757     
 Born           1  5.142945608010753E-002
 Born           2  8.494676374722014E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290923     
 Born           1  5.140635519069778E-002
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 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854354390     
 Born           1  5.138332790881782E-002
 Born           2  8.464188355668350E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551138603     
 Born           1  5.144557751402958E-002
 Born           2  8.503720575488108E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770757     
 Born           1  5.142945608010753E-002
 Born           2  8.494676374722014E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290923     
 Born           1  5.140635519069778E-002
 Born           2  8.480521288286354E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854354390     
 Born           1  5.138332790881782E-002
 Born           2  8.464188355668350E-005
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113708272     
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 Born           2  0.146073217061934     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611221453     
 Born           1   4.12290025555488     
 Born           2  0.146083710385929     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739178023     
 Born           1   4.12331027128179     
 Born           2  0.146150713162423     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872318584     
 Born           1   4.12459153538482     
 Born           2  0.146313642267513     
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113708272     
 Born           1   4.12294248071668     
 Born           2  0.146073217061934     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611221453     
 Born           1   4.12290025555488     
 Born           2  0.146083710385929     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739178023     
 Born           1   4.12331027128179     
 Born           2  0.146150713162423     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872318584     
 Born           1   4.12459153538482     
 Born           2  0.146313642267513     
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929660     
 Born           1  0.908623601837422     
 Born           2  1.310709177194651E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010058     
 Born           1  0.908426624580131     
 Born           2  1.310349984728942E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809000     
 Born           1  0.907703684956143     
 Born           2  1.309149347603473E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790730     
 Born           1  0.906168263070785     
 Born           2  1.306684221174852E-002
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929660     
 Born           1  0.908623601837422     
 Born           2  1.310709177194651E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010058     
 Born           1  0.908426624580131     
 Born           2  1.310349984728942E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809000     
 Born           1  0.907703684956143     
 Born           2  1.309149347603473E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790730     
 Born           1  0.906168263070785     
 Born           2  1.306684221174852E-002
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750745318     
 Born           1  6.636538169327100E-002
 Born           2  1.068248296863601E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628406696     
 Born           1  6.634922801321506E-002
 Born           2  1.067864264238111E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731271699     
 Born           1  6.629233646457798E-002
 Born           2  1.066706340104311E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691430788     
 Born           1  6.617328779294100E-002
 Born           2  1.064429573652324E-004
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750745318     
 Born           1  6.636538169327100E-002
 Born           2  1.068248296863601E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628406696     
 Born           1  6.634922801321506E-002
 Born           2  1.067864264238111E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731271699     
 Born           1  6.629233646457798E-002
 Born           2  1.066706340104311E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691430788     
 Born           1  6.617328779294100E-002
 Born           2  1.064429573652324E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686541700     
 Born           1  6.654304095788058E-002
 Born           2  1.080816653560092E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532208481     
 Born           1  6.652676590847229E-002
 Born           2  1.080421086674279E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493079500     
 Born           1  6.646967535694846E-002
 Born           2  1.079239067137686E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135886721     
 Born           1  6.635038416489424E-002
 Born           2  1.076924347933505E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686541700     
 Born           1  6.654304095788058E-002
 Born           2  1.080816653560092E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532208481     
 Born           1  6.652676590847229E-002
 Born           2  1.080421086674279E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493079500     
 Born           1  6.646967535694846E-002
 Born           2  1.079239067137686E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135886721     
 Born           1  6.635038416489424E-002
 Born           2  1.076924347933505E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686534180     
 Born           1  6.654304091795837E-002
 Born           2  1.080816653726713E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532200968     
 Born           1  6.652676586858634E-002
 Born           2  1.080421087035079E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493072020     
 Born           1  6.646967531713061E-002
 Born           2  1.079239067379226E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135879314     
 Born           1  6.635038412522956E-002
 Born           2  1.076924348067539E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686534180     
 Born           1  6.654304091795837E-002
 Born           2  1.080816653726713E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532200968     
 Born           1  6.652676586858634E-002
 Born           2  1.080421087035079E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493072020     
 Born           1  6.646967531713061E-002
 Born           2  1.079239067379226E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135879314     
 Born           1  6.635038412522956E-002
 Born           2  1.076924348067539E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750749443     
 Born           1  6.636538177642459E-002
 Born           2  1.068248299456785E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628410817     
 Born           1  6.634922809642721E-002
 Born           2  1.067864266665866E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731275802     
 Born           1  6.629233654767690E-002
 Born           2  1.066706342650153E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691434853     
 Born           1  6.617328787593948E-002
 Born           2  1.064429576036982E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750749443     
 Born           1  6.636538177642459E-002
 Born           2  1.068248299456785E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628410817     
 Born           1  6.634922809642721E-002
 Born           2  1.067864266665866E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731275802     
 Born           1  6.629233654767690E-002
 Born           2  1.066706342650153E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691434853     
 Born           1  6.617328787593948E-002
 Born           2  1.064429576036982E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929866     
 Born           1  0.908623603393436     
 Born           2  1.310709180569758E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010264     
 Born           1  0.908426626135783     
 Born           2  1.310349988090518E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809205     
 Born           1  0.907703686510507     
 Born           2  1.309149350978963E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790931     
 Born           1  0.906168264622517     
 Born           2  1.306684224532550E-002
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929866     
 Born           1  0.908623603393436     
 Born           2  1.310709180569758E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010264     
 Born           1  0.908426626135783     
 Born           2  1.310349988090518E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809205     
 Born           1  0.907703686510507     
 Born           2  1.309149350978963E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790931     
 Born           1  0.906168264622517     
 Born           2  1.306684224532550E-002
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113707280     
 Born           1   4.12294248042858     
 Born           2  0.146073217044093     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611220461     
 Born           1   4.12290025526680     
 Born           2  0.146083710368329     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739177032     
 Born           1   4.12331027099373     
 Born           2  0.146150713144703     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872317594     
 Born           1   4.12459153509678     
 Born           2  0.146313642249818     
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113707280     
 Born           1   4.12294248042858     
 Born           2  0.146073217044093     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611220461     
 Born           1   4.12290025526680     
 Born           2  0.146083710368329     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739177032     
 Born           1   4.12331027099373     
 Born           2  0.146150713144703     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872317594     
 Born           1   4.12459153509678     
 Born           2  0.146313642249818     
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551137878     
 Born           1  5.144557751735650E-002
 Born           2  8.503720576771388E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770032     
 Born           1  5.142945608348074E-002
 Born           2  8.494676378268409E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290198     
 Born           1  5.140635519404414E-002
 Born           2  8.480521291000655E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854353666     
 Born           1  5.138332791217586E-002
 Born           2  8.464188356848749E-005
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551137878     
 Born           1  5.144557751735650E-002
 Born           2  8.503720576771388E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770032     
 Born           1  5.142945608348074E-002
 Born           2  8.494676378268409E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290198     
 Born           1  5.140635519404414E-002
 Born           2  8.480521291000655E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854353666     
 Born           1  5.138332791217586E-002
 Born           2  8.464188356848749E-005
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926357856     
 Born           1  5.259963871688624E-002
 Born           2  7.434682090040211E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269554     
 Born           1  5.258335958198582E-002
 Born           2  7.425584163424332E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851162     
 Born           1  5.256007311781220E-002
 Born           2  7.411291700239536E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295926690     
 Born           1  5.253693594612411E-002
 Born           2  7.394709468870798E-005
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926357856     
 Born           1  5.259963871688624E-002
 Born           2  7.434682090040211E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269554     
 Born           1  5.258335958198582E-002
 Born           2  7.425584163424332E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851162     
 Born           1  5.256007311781220E-002
 Born           2  7.411291700239536E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295926690     
 Born           1  5.253693594612411E-002
 Born           2  7.394709468870798E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

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

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926358221     
 Born           1  5.259963871338026E-002
 Born           2  7.434682088405440E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269919     
 Born           1  5.258335957843004E-002
 Born           2  7.425584163278433E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851526     
 Born           1  5.256007311428310E-002
 Born           2  7.411291701501511E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295927054     
 Born           1  5.253693594258652E-002
 Born           2  7.394709470652976E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926358221     
 Born           1  5.259963871338026E-002
 Born           2  7.434682088405440E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269919     
 Born           1  5.258335957843004E-002
 Born           2  7.425584163278433E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851526     
 Born           1  5.256007311428310E-002
 Born           2  7.411291701501511E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295927054     
 Born           1  5.253693594258652E-002
 Born           2  7.394709470652976E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551138603     
 Born           1  5.144557751402958E-002
 Born           2  8.503720575488108E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770757     
 Born           1  5.142945608010753E-002
 Born           2  8.494676374722014E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290923     
 Born           1  5.140635519069778E-002
 Born           2  8.480521288286354E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854354390     
 Born           1  5.138332790881782E-002
 Born           2  8.464188355668350E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551138603     
 Born           1  5.144557751402958E-002
 Born           2  8.503720575488108E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770757     
 Born           1  5.142945608010753E-002
 Born           2  8.494676374722014E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290923     
 Born           1  5.140635519069778E-002
 Born           2  8.480521288286354E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854354390     
 Born           1  5.138332790881782E-002
 Born           2  8.464188355668350E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113708272     
 Born           1   4.12294248071668     
 Born           2  0.146073217061934     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611221453     
 Born           1   4.12290025555488     
 Born           2  0.146083710385929     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739178023     
 Born           1   4.12331027128179     
 Born           2  0.146150713162423     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872318584     
 Born           1   4.12459153538482     
 Born           2  0.146313642267513     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113708272     
 Born           1   4.12294248071668     
 Born           2  0.146073217061934     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611221453     
 Born           1   4.12290025555488     
 Born           2  0.146083710385929     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739178023     
 Born           1   4.12331027128179     
 Born           2  0.146150713162423     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872318584     
 Born           1   4.12459153538482     
 Born           2  0.146313642267513     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929660     
 Born           1  0.908623601837422     
 Born           2  1.310709177194651E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010058     
 Born           1  0.908426624580131     
 Born           2  1.310349984728942E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809000     
 Born           1  0.907703684956143     
 Born           2  1.309149347603473E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790730     
 Born           1  0.906168263070785     
 Born           2  1.306684221174852E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929660     
 Born           1  0.908623601837422     
 Born           2  1.310709177194651E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010058     
 Born           1  0.908426624580131     
 Born           2  1.310349984728942E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809000     
 Born           1  0.907703684956143     
 Born           2  1.309149347603473E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790730     
 Born           1  0.906168263070785     
 Born           2  1.306684221174852E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750745318     
 Born           1  6.636538169327100E-002
 Born           2  1.068248296863601E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628406696     
 Born           1  6.634922801321506E-002
 Born           2  1.067864264238111E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731271699     
 Born           1  6.629233646457798E-002
 Born           2  1.066706340104311E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691430788     
 Born           1  6.617328779294100E-002
 Born           2  1.064429573652324E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750745318     
 Born           1  6.636538169327100E-002
 Born           2  1.068248296863601E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628406696     
 Born           1  6.634922801321506E-002
 Born           2  1.067864264238111E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731271699     
 Born           1  6.629233646457798E-002
 Born           2  1.066706340104311E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691430788     
 Born           1  6.617328779294100E-002
 Born           2  1.064429573652324E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686541700     
 Born           1  6.654304095788058E-002
 Born           2  1.080816653560092E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532208481     
 Born           1  6.652676590847229E-002
 Born           2  1.080421086674279E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493079500     
 Born           1  6.646967535694846E-002
 Born           2  1.079239067137686E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135886721     
 Born           1  6.635038416489424E-002
 Born           2  1.076924347933505E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686541700     
 Born           1  6.654304095788058E-002
 Born           2  1.080816653560092E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532208481     
 Born           1  6.652676590847229E-002
 Born           2  1.080421086674279E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493079500     
 Born           1  6.646967535694846E-002
 Born           2  1.079239067137686E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135886721     
 Born           1  6.635038416489424E-002
 Born           2  1.076924347933505E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686534180     
 Born           1  6.654304091795837E-002
 Born           2  1.080816653726713E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532200968     
 Born           1  6.652676586858634E-002
 Born           2  1.080421087035079E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493072020     
 Born           1  6.646967531713061E-002
 Born           2  1.079239067379226E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135879314     
 Born           1  6.635038412522956E-002
 Born           2  1.076924348067539E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.33686534180     
 Born           1  6.654304091795837E-002
 Born           2  1.080816653726713E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.21532200968     
 Born           1  6.652676586858634E-002
 Born           2  1.080421087035079E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.67493072020     
 Born           1  6.646967531713061E-002
 Born           2  1.079239067379226E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.46135879314     
 Born           1  6.635038412522956E-002
 Born           2  1.076924348067539E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750749443     
 Born           1  6.636538177642459E-002
 Born           2  1.068248299456785E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628410817     
 Born           1  6.634922809642721E-002
 Born           2  1.067864266665866E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731275802     
 Born           1  6.629233654767690E-002
 Born           2  1.066706342650153E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691434853     
 Born           1  6.617328787593948E-002
 Born           2  1.064429576036982E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1643.51750749443     
 Born           1  6.636538177642459E-002
 Born           2  1.068248299456785E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1643.39628410817     
 Born           1  6.634922809642721E-002
 Born           2  1.067864266665866E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.85731275802     
 Born           1  6.629233654767690E-002
 Born           2  1.066706342650153E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.64691434853     
 Born           1  6.617328787593948E-002
 Born           2  1.064429576036982E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929866     
 Born           1  0.908623603393436     
 Born           2  1.310709180569758E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010264     
 Born           1  0.908426626135783     
 Born           2  1.310349988090518E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809205     
 Born           1  0.907703686510507     
 Born           2  1.309149350978963E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790931     
 Born           1  0.906168264622517     
 Born           2  1.306684224532550E-002
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1628.24427929866     
 Born           1  0.908623603393436     
 Born           2  1.310709180569758E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1628.14066010264     
 Born           1  0.908426626135783     
 Born           2  1.310349988090518E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1627.67989809205     
 Born           1  0.907703686510507     
 Born           2  1.309149350978963E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1626.64477790931     
 Born           1  0.906168264622517     
 Born           2  1.306684224532550E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113707280     
 Born           1   4.12294248042858     
 Born           2  0.146073217044093     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611220461     
 Born           1   4.12290025526680     
 Born           2  0.146083710368329     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739177032     
 Born           1   4.12331027099373     
 Born           2  0.146150713144703     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872317594     
 Born           1   4.12459153509678     
 Born           2  0.146313642249818     
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1332.50113707280     
 Born           1   4.12294248042858     
 Born           2  0.146073217044093     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1332.52611220461     
 Born           1   4.12290025526680     
 Born           2  0.146083710368329     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1332.63739177032     
 Born           1   4.12331027099373     
 Born           2  0.146150713144703     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1332.88872317594     
 Born           1   4.12459153509678     
 Born           2  0.146313642249818     
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551137878     
 Born           1  5.144557751735650E-002
 Born           2  8.503720576771388E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770032     
 Born           1  5.142945608348074E-002
 Born           2  8.494676378268409E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290198     
 Born           1  5.140635519404414E-002
 Born           2  8.480521291000655E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854353666     
 Born           1  5.138332791217586E-002
 Born           2  8.464188356848749E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.88551137878     
 Born           1  5.144557751735650E-002
 Born           2  8.503720576771388E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.91341770032     
 Born           1  5.142945608348074E-002
 Born           2  8.494676378268409E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1296.03775290198     
 Born           1  5.140635519404414E-002
 Born           2  8.480521291000655E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.31854353666     
 Born           1  5.138332791217586E-002
 Born           2  8.464188356848749E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926357856     
 Born           1  5.259963871688624E-002
 Born           2  7.434682090040211E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269554     
 Born           1  5.258335958198582E-002
 Born           2  7.425584163424332E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851162     
 Born           1  5.256007311781220E-002
 Born           2  7.411291700239536E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295926690     
 Born           1  5.253693594612411E-002
 Born           2  7.394709468870798E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1295.65926357856     
 Born           1  5.259963871688624E-002
 Born           2  7.434682090040211E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1295.68721269554     
 Born           1  5.258335958198582E-002
 Born           2  7.425584163424332E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.81173851162     
 Born           1  5.256007311781220E-002
 Born           2  7.411291700239536E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1296.09295926690     
 Born           1  5.253693594612411E-002
 Born           2  7.394709468870798E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000003  0.00000003    0.0000
          p =  0.00000124  0.00000124    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000165  0.00000165    0.0000
                           0.00000330
   ===========================================
      2   s =  0.00010423  0.00010423    0.0000
          p =  0.00010237  0.00010237    0.0000
          d =  0.00003455  0.00003455    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00023983  0.00023983    0.0000
                           0.00047965
   ===========================================
      3   s =  0.04585205  0.04585205    0.0000
          p =  0.04993158  0.04993158    0.0000
          d =  0.02548668  0.02548668    0.0000
          ns  -0.00037200 -0.00037200    0.0000
          ------------------------------------
          TOT  0.12089832  0.12089832    0.0000
                           0.24179663
   ===========================================
      4   s =  0.41317920  0.41317920    0.0000
          p =  0.30798170  0.30798170    0.0000
          d =  4.66481336  4.66481336    0.0000
          ns  -0.00183310 -0.00183310    0.0000
          ------------------------------------
          TOT  5.38414116  5.38414116    0.0000
                          10.76828233
   ===========================================
      5   s =  0.40893465  0.40893465    0.0000
          p =  0.39433360  0.39433360    0.0000
          d =  4.69525655  4.69525655    0.0000
          ns  -0.00276300 -0.00276300    0.0000
          ------------------------------------
          TOT  5.49576180  5.49576180    0.0000
                          10.99152360
   ===========================================
      6   s =  0.40896942  0.40896942    0.0000
          p =  0.40111845  0.40111845    0.0000
          d =  4.69163313  4.69163313    0.0000
          ns  -0.00276376 -0.00276376    0.0000
          ------------------------------------
          TOT  5.49895724  5.49895724    0.0000
                          10.99791449
   ===========================================
      7   s =  0.40896942  0.40896942    0.0000
          p =  0.40111845  0.40111845    0.0000
          d =  4.69163313  4.69163313    0.0000
          ns  -0.00276376 -0.00276376    0.0000
          ------------------------------------
          TOT  5.49895724  5.49895724    0.0000
                          10.99791448
   ===========================================
      8   s =  0.40893465  0.40893465    0.0000
          p =  0.39433360  0.39433360    0.0000
          d =  4.69525655  4.69525655    0.0000
          ns  -0.00276300 -0.00276300    0.0000
          ------------------------------------
          TOT  5.49576180  5.49576180    0.0000
                          10.99152360
   ===========================================
      9   s =  0.41317920  0.41317920    0.0000
          p =  0.30798170  0.30798170    0.0000
          d =  4.66481336  4.66481336    0.0000
          ns  -0.00183310 -0.00183310    0.0000
          ------------------------------------
          TOT  5.38414116  5.38414116    0.0000
                          10.76828233
   ===========================================
     10   s =  0.04585205  0.04585205    0.0000
          p =  0.04993158  0.04993158    0.0000
          d =  0.02548668  0.02548668    0.0000
          ns  -0.00037200 -0.00037200    0.0000
          ------------------------------------
          TOT  0.12089832  0.12089832    0.0000
                           0.24179663
   ===========================================
     11   s =  0.00010423  0.00010423    0.0000
          p =  0.00010237  0.00010237    0.0000
          d =  0.00003455  0.00003455    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00023983  0.00023983    0.0000
                           0.00047965
   ===========================================
     12   s =  0.00000003  0.00000003    0.0000
          p =  0.00000124  0.00000124    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000165  0.00000165    0.0000
                           0.00000330
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   66.0000000008909     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  35 OUT OF 200 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000480
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.241797
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.768282
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991524
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.997914
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.997914
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.991524
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.768282
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.241797
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000480
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  35 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5774325323 Delta E_F =   0.31181262E-10
                new E FERMI   0.5774325323  DOS(E_F) =     2.371649
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.585134D-01  5.436188D-07
                  2    0.000480  1.577837D-01  3.158679D-04
                  3    0.241797 -5.867210D-02  3.792592D-02
                  4   -0.231718  1.727340D-02  3.913020D-02
                  5   -0.008476 -1.880948D-01  1.305824D-03
                  6   -0.002086 -1.920620D-01  3.130508D-04
                  7   -0.002086 -1.920620D-01 -3.130508D-04
                  8   -0.008476 -1.880948D-01 -1.305824D-03
                  9   -0.231718  1.727340D-02 -3.913020D-02
                 10    0.241797 -5.867210D-02 -3.792592D-02
                 11    0.000480  1.577837D-01 -3.158679D-04
                 12    0.000003  1.585134D-01 -5.436287D-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
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   193.538134364  VAV INT.  -165.574898566  VMT ZERO     0.855515628
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.7648D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.1895D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  2.4653D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.8629D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  2.2820D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  6.6358D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  2.0189D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.6343D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  1.8066D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  7.6982D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  2.0923D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.9205D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  2.0598D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  4.9332D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.7209D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  7.5688D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  2.0175D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.7207D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  2.3012D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  6.6506D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  2.4808D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.8756D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  2.7727D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  8.1940D-09  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION  35 average rms-error : v+ + v- =  2.2238D-08
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):  35
      AMJ , ---> J=2, 34
           1.44D-06 -1.20D-07 -2.23D-07 -2.10D-07  9.91D-08  1.07D-07 -1.54D-06
           5.34D-08  3.04D-06  1.80D-05  2.03D-05 -2.64D-04 -5.78D-06  1.37D-04
           1.53D-04  1.37D-05 -2.03D-04 -3.55D-04 -2.55D-03  2.00D-03  6.92D-04
          -6.13D-02 -9.05D-03  5.74D-02 -3.62D-02 -1.81D+00  1.28D-02 -2.39D-01
          -1.01D-02 -1.97D-02  5.28D-01  1.88D-01  1.45D-01
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
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 POT_NS_CUTOFF INFO: cutting ns component           2
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 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
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 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
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 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
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 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 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           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000107
                                   band energy per atom :    0.0000010652

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

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

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

   Total contribution of atom  1 =    -0.00000205
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00021458
                                   band energy per atom :    0.0002145809

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

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

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

   Total contribution of atom  2 =    -0.00025228
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08634349
                                   band energy per atom :    0.0863434930

     coulomb  contribution :   0      0.01456534  1     -0.00566904
                               2     -0.00133736  3     -0.00003212
                               4     -0.00006796
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00745886

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

     eff. pot. contribution     :     -0.12224073
     total double counting contribution                 :     -0.19142478

   Total contribution of atom  3 =    -0.10508128
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098330 p = -3455.06623213
                                d =  -921.47951302 f =   -36.25321394
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275157
                                ns     -0.00002303
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098330 p = -3455.06623213
                                d =  -921.47951302 f =   -36.25321394
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275157
                                ns     -0.00002303
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.90959037
                                   band energy per atom :    3.0902944200

     coulomb  contribution :   0  14738.13943920  1     -0.00624037
                               2     -0.00109054  3     -0.00005890
                               4     -0.00007963
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.13196976

     ex.-cor. contribution :   0   -705.78074156  1     -0.00472410
                               2     -0.00126059  3      0.00002465
                               4      0.00179118
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78491042

     eff. pot. contribution     : -28651.21611326
     total double counting contribution                 : -14618.86905392

   Total contribution of atom  4 =-38002.77864429
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83342821 p = -3455.39159683
                                d =  -921.74493532 f =   -36.44245195
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843440
                                ns     -0.00014563
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342821 p = -3455.39159683
                                d =  -921.74493532 f =   -36.44245195
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843440
                                ns     -0.00014563
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10693992
                                   band energy per atom :    2.7178846986

     coulomb  contribution :   0  14746.21031847  1      0.00001952
                               2     -0.00000242  3      0.00000045
                               4     -0.00000964
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.21032637

     ex.-cor. contribution :   0   -705.96577108  1     -0.00001659
                               2     -0.00000262  3     -0.00000174
                               4      0.00278290
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96300913

     eff. pot. contribution     : -28657.04837125
     total double counting contribution                 : -14616.80105400

   Total contribution of atom  5 =-38002.90799392
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239306 p = -3455.41274643
                                d =  -921.76333322 f =   -36.45511260
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139651
                                ns     -0.00012529
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239306 p = -3455.41274643
                                d =  -921.76333322 f =   -36.45511260
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139651
                                ns     -0.00012529
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23748272
                                   band energy per atom :    2.7096879121

     coulomb  contribution :   0  14746.13622511  1      0.00000007
                               2      0.00000107  3      0.00000001
                               4     -0.00002653
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13619973

     ex.-cor. contribution :   0   -705.96695810  1     -0.00000042
                               2     -0.00000076  3     -0.00000002
                               4      0.00278779
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96417151

     eff. pot. contribution     : -28656.84561176
     total double counting contribution                 : -14616.67358354

   Total contribution of atom  6 =-38002.91106626
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.84239306 p = -3455.41274641
                                d =  -921.76333319 f =   -36.45511260
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139651
                                ns     -0.00012529
     single particle energies  spin  up    
         core   contribution :  s = -7280.84239306 p = -3455.41274641
                                d =  -921.76333319 f =   -36.45511260
       valence  contribution :  s =     0.03741022 p =     0.09616252
                                d =     1.22139651
                                ns     -0.00012529
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.23748262
                                   band energy per atom :    2.7096879133

     coulomb  contribution :   0  14746.13622505  1      0.00000007
                               2      0.00000107  3      0.00000001
                               4     -0.00002653
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13619967

     ex.-cor. contribution :   0   -705.96695810  1     -0.00000042
                               2     -0.00000076  3     -0.00000002
                               4      0.00278779
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96417151

     eff. pot. contribution     : -28656.84561173
     total double counting contribution                 : -14616.67358357

   Total contribution of atom  7 =-38002.91106619
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83342821 p = -3455.39159683
                                d =  -921.74493532 f =   -36.44245195
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843440
                                ns     -0.00014563
     single particle energies  spin  up    
         core   contribution :  s = -7280.83342821 p = -3455.39159683
                                d =  -921.74493532 f =   -36.44245195
       valence  contribution :  s =     0.03818892 p =     0.09246466
                                d =     1.22843440
                                ns     -0.00014563
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.10693993
                                   band energy per atom :    2.7178846980

     coulomb  contribution :   0  14746.21031852  1      0.00001952
                               2     -0.00000242  3      0.00000045
                               4     -0.00000964
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.21032643

     ex.-cor. contribution :   0   -705.96577108  1     -0.00001659
                               2     -0.00000262  3     -0.00000174
                               4      0.00278290
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96300913

     eff. pot. contribution     : -28657.04837129
     total double counting contribution                 : -14616.80105399

   Total contribution of atom  8 =-38002.90799392
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.70098330 p = -3455.06623212
                                d =  -921.47951302 f =   -36.25321394
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275157
                                ns     -0.00002303
     single particle energies  spin  up    
         core   contribution :  s = -7280.70098330 p = -3455.06623212
                                d =  -921.47951302 f =   -36.25321394
       valence  contribution :  s =     0.07543174 p =     0.08698693
                                d =     1.38275157
                                ns     -0.00002303
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.90959035
                                   band energy per atom :    3.0902944199

     coulomb  contribution :   0  14738.13943917  1     -0.00624037
                               2     -0.00109054  3     -0.00005890
                               4     -0.00007963
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.13196973

     ex.-cor. contribution :   0   -705.78074156  1     -0.00472410
                               2     -0.00126059  3      0.00002465
                               4      0.00179118
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78491042

     eff. pot. contribution     : -28651.21611323
     total double counting contribution                 : -14618.86905392

   Total contribution of atom  9 =-38002.77864427
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01741746 p =     0.01752243
                                d =     0.00833151
                                ns     -0.00009966
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08634349
                                   band energy per atom :    0.0863434930

     coulomb  contribution :   0      0.01456534  1     -0.00566904
                               2     -0.00133736  3     -0.00003212
                               4     -0.00006796
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00745886

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

     eff. pot. contribution     :     -0.12224073
     total double counting contribution                 :     -0.19142478

   Total contribution of atom 10 =    -0.10508128
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00004838 p =     0.00004547
                                d =     0.00001404
                                ns     -0.00000060
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00021458
                                   band energy per atom :    0.0002145809

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

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

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

   Total contribution of atom 11 =    -0.00025228
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00000001 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00000107
                                   band energy per atom :    0.0000010652

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

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

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

   Total contribution of atom 12 =    -0.00000205
   ----------------------------------------------------------------------
                                   sum of band energies :   17.2088523400
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40608008
                                eV  :         -3102359.22364436
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.577433 (Ry)
     E max =     0.577433 (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
 
===============================================================================
