# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220628090928
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096070     
 Born           1  5.354467560232554E-002
 Born           2  7.639222043595144E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 Born           1  5.352811259032136E-002
 Born           2  7.629877226437566E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
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 Born           1  5.350443395647795E-002
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 CALCTMAT: IE=           4  ATOM:           1
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 Born           0   1295.13203953088     
 Born           1  5.348093296520752E-002
 Born           2  7.598172001715880E-005
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096070     
 Born           1  5.354467560232554E-002
 Born           2  7.639222043595144E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894541     
 Born           1  5.352811259032136E-002
 Born           2  7.629877226437566E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605152     
 Born           1  5.350443395647795E-002
 Born           2  7.615198811923446E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953088     
 Born           1  5.348093296520752E-002
 Born           2  7.598172001715880E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108259     
 Born           1  5.234782470553321E-002
 Born           2  8.741050522482526E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 Born           2  8.731763486024267E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901919053     
 Born           1  5.230793839365803E-002
 Born           2  8.717230820095564E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596393     
 Born           1  5.228455027705518E-002
 Born           2  8.700466426849528E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108259     
 Born           1  5.234782470553321E-002
 Born           2  8.741050522482526E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561679     
 Born           1  5.233142509281453E-002
 Born           2  8.731763486024267E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901919053     
 Born           1  5.230793839365803E-002
 Born           2  8.717230820095564E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596393     
 Born           1  5.228455027705518E-002
 Born           2  8.700466426849528E-005
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791862     
 Born           1   4.11024446743418     
 Born           2  0.145252766315701     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480340070     
 Born           1   4.11020381400262     
 Born           2  0.145263313094797     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992583     
 Born           1   4.11061851073805     
 Born           2  0.145330429930061     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983946     
 Born           1   4.11190894837803     
 Born           2  0.145493543906599     
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791862     
 Born           1   4.11024446743418     
 Born           2  0.145252766315701     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480340070     
 Born           1   4.11020381400262     
 Born           2  0.145263313094797     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992583     
 Born           1   4.11061851073805     
 Born           2  0.145330429930061     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983946     
 Born           1   4.11190894837803     
 Born           2  0.145493543906599     
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746800     
 Born           1  0.917849346285850     
 Born           2  1.337609427433693E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273811955     
 Born           1  0.917654004874834     
 Born           2  1.337249577618405E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829195     
 Born           1  0.916938838000803     
 Born           2  1.336049084171793E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027604     
 Born           1  0.915421095387030     
 Born           2  1.333585941025303E-002
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746800     
 Born           1  0.917849346285850     
 Born           2  1.337609427433693E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273811955     
 Born           1  0.917654004874834     
 Born           2  1.337249577618405E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829195     
 Born           1  0.916938838000803     
 Born           2  1.336049084171793E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027604     
 Born           1  0.915421095387030     
 Born           2  1.333585941025303E-002
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034405726     
 Born           1  6.767030084621840E-002
 Born           2  1.103615446056329E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330502003     
 Born           1  6.765414329964355E-002
 Born           2  1.103225426957978E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292133286     
 Born           1  6.759744322276687E-002
 Born           2  1.102053393180731E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416888219     
 Born           1  6.747894074297529E-002
 Born           2  1.099752182089156E-004
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034405726     
 Born           1  6.767030084621840E-002
 Born           2  1.103615446056329E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330502003     
 Born           1  6.765414329964355E-002
 Born           2  1.103225426957978E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292133286     
 Born           1  6.759744322276687E-002
 Born           2  1.102053393180731E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416888219     
 Born           1  6.747894074297529E-002
 Born           2  1.099752182089156E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495456059     
 Born           1  6.727710939756060E-002
 Born           2  1.098173652828887E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796723200     
 Born           1  6.726098119615498E-002
 Born           2  1.097777149404596E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781458364     
 Born           1  6.720468102979293E-002
 Born           2  1.096599869049615E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958777559     
 Born           1  6.708724000358310E-002
 Born           2  1.094300942221783E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495456059     
 Born           1  6.727710939756060E-002
 Born           2  1.098173652828887E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796723200     
 Born           1  6.726098119615498E-002
 Born           2  1.097777149404596E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781458364     
 Born           1  6.720468102979293E-002
 Born           2  1.096599869049615E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958777559     
 Born           1  6.708724000358310E-002
 Born           2  1.094300942221783E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502650796     
 Born           1  6.860525895978363E-002
 Born           2  1.110335927083269E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796203263     
 Born           1  6.858883511802877E-002
 Born           2  1.109934758074760E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746644943     
 Born           1  6.853138154903637E-002
 Born           2  1.108743646503005E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846989023     
 Born           1  6.841144211822570E-002
 Born           2  1.106417730778887E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502650796     
 Born           1  6.860525895978363E-002
 Born           2  1.110335927083269E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796203263     
 Born           1  6.858883511802877E-002
 Born           2  1.109934758074760E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746644943     
 Born           1  6.853138154903637E-002
 Born           2  1.108743646503005E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846989023     
 Born           1  6.841144211822570E-002
 Born           2  1.106417730778887E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443206588     
 Born           1  6.712090082860367E-002
 Born           2  1.123894194177110E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799166091     
 Born           1  6.710484184429519E-002
 Born           2  1.123491803515190E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026884867     
 Born           1  6.704883244718922E-002
 Born           2  1.122293354447765E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748790907     
 Born           1  6.693203426621347E-002
 Born           2  1.119949773261665E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443206588     
 Born           1  6.712090082860367E-002
 Born           2  1.123894194177110E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799166091     
 Born           1  6.710484184429519E-002
 Born           2  1.123491803515190E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026884867     
 Born           1  6.704883244718922E-002
 Born           2  1.122293354447765E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748790907     
 Born           1  6.693203426621347E-002
 Born           2  1.119949773261665E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502654814     
 Born           1  6.860525854146982E-002
 Born           2  1.110335917356096E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796207274     
 Born           1  6.858883469979732E-002
 Born           2  1.109934748657877E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746648925     
 Born           1  6.853138113121444E-002
 Born           2  1.108743637373340E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846992940     
 Born           1  6.841144170100294E-002
 Born           2  1.106417721501268E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502654814     
 Born           1  6.860525854146982E-002
 Born           2  1.110335917356096E-004
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796207274     
 Born           1  6.858883469979732E-002
 Born           2  1.109934748657877E-004
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746648925     
 Born           1  6.853138113121444E-002
 Born           2  1.108743637373340E-004
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846992940     
 Born           1  6.841144170100294E-002
 Born           2  1.106417721501268E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495448060     
 Born           1  6.727710933997609E-002
 Born           2  1.098173652359411E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796715209     
 Born           1  6.726098113857266E-002
 Born           2  1.097777148883129E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781450409     
 Born           1  6.720468097233484E-002
 Born           2  1.096599868485623E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958769683     
 Born           1  6.708723994621139E-002
 Born           2  1.094300941947397E-004
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495448060     
 Born           1  6.727710933997609E-002
 Born           2  1.098173652359411E-004
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796715209     
 Born           1  6.726098113857266E-002
 Born           2  1.097777148883129E-004
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781450409     
 Born           1  6.720468097233484E-002
 Born           2  1.096599868485623E-004
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958769683     
 Born           1  6.708723994621139E-002
 Born           2  1.094300941947397E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034407220     
 Born           1  6.767030090328363E-002
 Born           2  1.103615448339242E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330503494     
 Born           1  6.765414335673832E-002
 Born           2  1.103225428788971E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292134767     
 Born           1  6.759744327976093E-002
 Born           2  1.102053395044156E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416889676     
 Born           1  6.747894079989593E-002
 Born           2  1.099752184272348E-004
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034407220     
 Born           1  6.767030090328363E-002
 Born           2  1.103615448339242E-004
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330503494     
 Born           1  6.765414335673832E-002
 Born           2  1.103225428788971E-004
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292134767     
 Born           1  6.759744327976093E-002
 Born           2  1.102053395044156E-004
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416889676     
 Born           1  6.747894079989593E-002
 Born           2  1.099752184272348E-004
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746969     
 Born           1  0.917849345660974     
 Born           2  1.337609426103031E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273812124     
 Born           1  0.917654004250126     
 Born           2  1.337249576293008E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829365     
 Born           1  0.916938837376524     
 Born           2  1.336049082853445E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027774     
 Born           1  0.915421094763779     
 Born           2  1.333585939711697E-002
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746969     
 Born           1  0.917849345660974     
 Born           2  1.337609426103031E-002
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273812124     
 Born           1  0.917654004250126     
 Born           2  1.337249576293008E-002
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829365     
 Born           1  0.916938837376524     
 Born           2  1.336049082853445E-002
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027774     
 Born           1  0.915421094763779     
 Born           2  1.333585939711697E-002
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791689     
 Born           1   4.11024446579530     
 Born           2  0.145252766228248     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480339898     
 Born           1   4.11020381236377     
 Born           2  0.145263313007711     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992411     
 Born           1   4.11061850909900     
 Born           2  0.145330429842635     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983775     
 Born           1   4.11190894673852     
 Born           2  0.145493543818946     
 atom:           13
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          13
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791689     
 Born           1   4.11024446579530     
 Born           2  0.145252766228248     
 CALCTMAT: IE=           2  ATOM:          13
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480339898     
 Born           1   4.11020381236377     
 Born           2  0.145263313007711     
 CALCTMAT: IE=           3  ATOM:          13
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992411     
 Born           1   4.11061850909900     
 Born           2  0.145330429842635     
 CALCTMAT: IE=           4  ATOM:          13
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983775     
 Born           1   4.11190894673852     
 Born           2  0.145493543818946     
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108148     
 Born           1  5.234782469632455E-002
 Born           2  8.741050521860372E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561567     
 Born           1  5.233142508353505E-002
 Born           2  8.731763485719088E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901918942     
 Born           1  5.230793838439632E-002
 Born           2  8.717230822084046E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596282     
 Born           1  5.228455026776959E-002
 Born           2  8.700466427829551E-005
 atom:           14
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          14
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108148     
 Born           1  5.234782469632455E-002
 Born           2  8.741050521860372E-005
 CALCTMAT: IE=           2  ATOM:          14
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561567     
 Born           1  5.233142508353505E-002
 Born           2  8.731763485719088E-005
 CALCTMAT: IE=           3  ATOM:          14
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901918942     
 Born           1  5.230793838439632E-002
 Born           2  8.717230822084046E-005
 CALCTMAT: IE=           4  ATOM:          14
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596282     
 Born           1  5.228455026776959E-002
 Born           2  8.700466427829551E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096014     
 Born           1  5.354467560276315E-002
 Born           2  7.639222045249375E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894484     
 Born           1  5.352811259083393E-002
 Born           2  7.629877226237303E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605095     
 Born           1  5.350443395697922E-002
 Born           2  7.615198811272896E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953031     
 Born           1  5.348093296571388E-002
 Born           2  7.598172002408241E-005
 atom:           15
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          15
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096014     
 Born           1  5.354467560276315E-002
 Born           2  7.639222045249375E-005
 CALCTMAT: IE=           2  ATOM:          15
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894484     
 Born           1  5.352811259083393E-002
 Born           2  7.629877226237303E-005
 CALCTMAT: IE=           3  ATOM:          15
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605095     
 Born           1  5.350443395697922E-002
 Born           2  7.615198811272896E-005
 CALCTMAT: IE=           4  ATOM:          15
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953031     
 Born           1  5.348093296571388E-002
 Born           2  7.598172002408241E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

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

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 15,#of points= 15
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096070     
 Born           1  5.354467560232554E-002
 Born           2  7.639222043595144E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894541     
 Born           1  5.352811259032136E-002
 Born           2  7.629877226437566E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605152     
 Born           1  5.350443395647795E-002
 Born           2  7.615198811923446E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953088     
 Born           1  5.348093296520752E-002
 Born           2  7.598172001715880E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096070     
 Born           1  5.354467560232554E-002
 Born           2  7.639222043595144E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894541     
 Born           1  5.352811259032136E-002
 Born           2  7.629877226437566E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605152     
 Born           1  5.350443395647795E-002
 Born           2  7.615198811923446E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953088     
 Born           1  5.348093296520752E-002
 Born           2  7.598172001715880E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108259     
 Born           1  5.234782470553321E-002
 Born           2  8.741050522482526E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561679     
 Born           1  5.233142509281453E-002
 Born           2  8.731763486024267E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901919053     
 Born           1  5.230793839365803E-002
 Born           2  8.717230820095564E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596393     
 Born           1  5.228455027705518E-002
 Born           2  8.700466426849528E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108259     
 Born           1  5.234782470553321E-002
 Born           2  8.741050522482526E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561679     
 Born           1  5.233142509281453E-002
 Born           2  8.731763486024267E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901919053     
 Born           1  5.230793839365803E-002
 Born           2  8.717230820095564E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596393     
 Born           1  5.228455027705518E-002
 Born           2  8.700466426849528E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791862     
 Born           1   4.11024446743418     
 Born           2  0.145252766315701     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480340070     
 Born           1   4.11020381400262     
 Born           2  0.145263313094797     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992583     
 Born           1   4.11061851073805     
 Born           2  0.145330429930061     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983946     
 Born           1   4.11190894837803     
 Born           2  0.145493543906599     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791862     
 Born           1   4.11024446743418     
 Born           2  0.145252766315701     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480340070     
 Born           1   4.11020381400262     
 Born           2  0.145263313094797     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992583     
 Born           1   4.11061851073805     
 Born           2  0.145330429930061     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983946     
 Born           1   4.11190894837803     
 Born           2  0.145493543906599     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746800     
 Born           1  0.917849346285850     
 Born           2  1.337609427433693E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273811955     
 Born           1  0.917654004874834     
 Born           2  1.337249577618405E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829195     
 Born           1  0.916938838000803     
 Born           2  1.336049084171793E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027604     
 Born           1  0.915421095387030     
 Born           2  1.333585941025303E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746800     
 Born           1  0.917849346285850     
 Born           2  1.337609427433693E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273811955     
 Born           1  0.917654004874834     
 Born           2  1.337249577618405E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829195     
 Born           1  0.916938838000803     
 Born           2  1.336049084171793E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027604     
 Born           1  0.915421095387030     
 Born           2  1.333585941025303E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034405726     
 Born           1  6.767030084621840E-002
 Born           2  1.103615446056329E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330502003     
 Born           1  6.765414329964355E-002
 Born           2  1.103225426957978E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292133286     
 Born           1  6.759744322276687E-002
 Born           2  1.102053393180731E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416888219     
 Born           1  6.747894074297529E-002
 Born           2  1.099752182089156E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034405726     
 Born           1  6.767030084621840E-002
 Born           2  1.103615446056329E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330502003     
 Born           1  6.765414329964355E-002
 Born           2  1.103225426957978E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292133286     
 Born           1  6.759744322276687E-002
 Born           2  1.102053393180731E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416888219     
 Born           1  6.747894074297529E-002
 Born           2  1.099752182089156E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495456059     
 Born           1  6.727710939756060E-002
 Born           2  1.098173652828887E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796723200     
 Born           1  6.726098119615498E-002
 Born           2  1.097777149404596E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781458364     
 Born           1  6.720468102979293E-002
 Born           2  1.096599869049615E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958777559     
 Born           1  6.708724000358310E-002
 Born           2  1.094300942221783E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495456059     
 Born           1  6.727710939756060E-002
 Born           2  1.098173652828887E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796723200     
 Born           1  6.726098119615498E-002
 Born           2  1.097777149404596E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781458364     
 Born           1  6.720468102979293E-002
 Born           2  1.096599869049615E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958777559     
 Born           1  6.708724000358310E-002
 Born           2  1.094300942221783E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502650796     
 Born           1  6.860525895978363E-002
 Born           2  1.110335927083269E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796203263     
 Born           1  6.858883511802877E-002
 Born           2  1.109934758074760E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746644943     
 Born           1  6.853138154903637E-002
 Born           2  1.108743646503005E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846989023     
 Born           1  6.841144211822570E-002
 Born           2  1.106417730778887E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502650796     
 Born           1  6.860525895978363E-002
 Born           2  1.110335927083269E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796203263     
 Born           1  6.858883511802877E-002
 Born           2  1.109934758074760E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746644943     
 Born           1  6.853138154903637E-002
 Born           2  1.108743646503005E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846989023     
 Born           1  6.841144211822570E-002
 Born           2  1.106417730778887E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443206588     
 Born           1  6.712090082860367E-002
 Born           2  1.123894194177110E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799166091     
 Born           1  6.710484184429519E-002
 Born           2  1.123491803515190E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026884867     
 Born           1  6.704883244718922E-002
 Born           2  1.122293354447765E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748790907     
 Born           1  6.693203426621347E-002
 Born           2  1.119949773261665E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1637.67443206588     
 Born           1  6.712090082860367E-002
 Born           2  1.123894194177110E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1637.55799166091     
 Born           1  6.710484184429519E-002
 Born           2  1.123491803515190E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.04026884867     
 Born           1  6.704883244718922E-002
 Born           2  1.122293354447765E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1635.87748790907     
 Born           1  6.693203426621347E-002
 Born           2  1.119949773261665E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502654814     
 Born           1  6.860525854146982E-002
 Born           2  1.110335917356096E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796207274     
 Born           1  6.858883469979732E-002
 Born           2  1.109934748657877E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746648925     
 Born           1  6.853138113121444E-002
 Born           2  1.108743637373340E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846992940     
 Born           1  6.841144170100294E-002
 Born           2  1.106417721501268E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.60502654814     
 Born           1  6.860525854146982E-002
 Born           2  1.110335917356096E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.48796207274     
 Born           1  6.858883469979732E-002
 Born           2  1.109934748657877E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.96746648925     
 Born           1  6.853138113121444E-002
 Born           2  1.108743637373340E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.79846992940     
 Born           1  6.841144170100294E-002
 Born           2  1.106417721501268E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495448060     
 Born           1  6.727710933997609E-002
 Born           2  1.098173652359411E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796715209     
 Born           1  6.726098113857266E-002
 Born           2  1.097777148883129E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781450409     
 Born           1  6.720468097233484E-002
 Born           2  1.096599868485623E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958769683     
 Born           1  6.708723994621139E-002
 Born           2  1.094300941947397E-004
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1638.41495448060     
 Born           1  6.727710933997609E-002
 Born           2  1.098173652359411E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.29796715209     
 Born           1  6.726098113857266E-002
 Born           2  1.097777148883129E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1637.77781450409     
 Born           1  6.720468097233484E-002
 Born           2  1.096599868485623E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1636.60958769683     
 Born           1  6.708723994621139E-002
 Born           2  1.094300941947397E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034407220     
 Born           1  6.767030090328363E-002
 Born           2  1.103615448339242E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330503494     
 Born           1  6.765414335673832E-002
 Born           2  1.103225428788971E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292134767     
 Born           1  6.759744327976093E-002
 Born           2  1.102053395044156E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416889676     
 Born           1  6.747894079989593E-002
 Born           2  1.099752184272348E-004
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1639.06034407220     
 Born           1  6.767030090328363E-002
 Born           2  1.103615448339242E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1638.94330503494     
 Born           1  6.765414335673832E-002
 Born           2  1.103225428788971E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1638.42292134767     
 Born           1  6.759744327976093E-002
 Born           2  1.102053395044156E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1637.25416889676     
 Born           1  6.747894079989593E-002
 Born           2  1.099752184272348E-004
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746969     
 Born           1  0.917849345660974     
 Born           2  1.337609426103031E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273812124     
 Born           1  0.917654004250126     
 Born           2  1.337249576293008E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829365     
 Born           1  0.916938837376524     
 Born           2  1.336049082853445E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027774     
 Born           1  0.915421094763779     
 Born           2  1.333585939711697E-002
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1623.98269746969     
 Born           1  0.917849345660974     
 Born           2  1.337609426103031E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1623.88273812124     
 Born           1  0.917654004250126     
 Born           2  1.337249576293008E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1623.43823829365     
 Born           1  0.916938837376524     
 Born           2  1.336049082853445E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1622.43958027774     
 Born           1  0.915421094763779     
 Born           2  1.333585939711697E-002
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791689     
 Born           1   4.11024446579530     
 Born           2  0.145252766228248     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480339898     
 Born           1   4.11020381236377     
 Born           2  0.145263313007711     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992411     
 Born           1   4.11061850909900     
 Born           2  0.145330429842635     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983775     
 Born           1   4.11190894673852     
 Born           2  0.145493543818946     
 atom          13
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1331.33972791689     
 Born           1   4.11024446579530     
 Born           2  0.145252766228248     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1331.36480339898     
 Born           1   4.11020381236377     
 Born           2  0.145263313007711     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1331.47652992411     
 Born           1   4.11061850909900     
 Born           2  0.145330429842635     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1331.72886983775     
 Born           1   4.11190894673852     
 Born           2  0.145493543818946     
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108148     
 Born           1  5.234782469632455E-002
 Born           2  8.741050521860372E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561567     
 Born           1  5.233142508353505E-002
 Born           2  8.731763485719088E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901918942     
 Born           1  5.230793838439632E-002
 Born           2  8.717230822084046E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596282     
 Born           1  5.228455026776959E-002
 Born           2  8.700466427829551E-005
 atom          14
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.92635108148     
 Born           1  5.234782469632455E-002
 Born           2  8.741050521860372E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.95433561567     
 Born           1  5.233142508353505E-002
 Born           2  8.731763485719088E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1295.07901918942     
 Born           1  5.230793838439632E-002
 Born           2  8.717230822084046E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.36059596282     
 Born           1  5.228455026776959E-002
 Born           2  8.700466427829551E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096014     
 Born           1  5.354467560276315E-002
 Born           2  7.639222045249375E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894484     
 Born           1  5.352811259083393E-002
 Born           2  7.629877226237303E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605095     
 Born           1  5.350443395697922E-002
 Born           2  7.615198811272896E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953031     
 Born           1  5.348093296571388E-002
 Born           2  7.598172002408241E-005
 atom          15
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1294.69712096014     
 Born           1  5.354467560276315E-002
 Born           2  7.639222045249375E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1294.72514894484     
 Born           1  5.352811259083393E-002
 Born           2  7.629877226237303E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1294.85002605095     
 Born           1  5.350443395697922E-002
 Born           2  7.615198811272896E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1295.13203953031     
 Born           1  5.348093296571388E-002
 Born           2  7.598172002408241E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000039  0.00000039    0.0000
          p =  0.00000066  0.00000066    0.0000
          d =  0.00000065  0.00000065    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000170  0.00000170    0.0000
                           0.00000340
   ===========================================
      2   s =  0.00010768  0.00010768    0.0000
          p =  0.00010271  0.00010271    0.0000
          d =  0.00003546  0.00003546    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00024451  0.00024451    0.0000
                           0.00048902
   ===========================================
      3   s =  0.04597664  0.04597664    0.0000
          p =  0.04994941  0.04994941    0.0000
          d =  0.02547245  0.02547245    0.0000
          ns  -0.00036949 -0.00036949    0.0000
          ------------------------------------
          TOT  0.12102901  0.12102901    0.0000
                           0.24205802
   ===========================================
      4   s =  0.41291971  0.41291971    0.0000
          p =  0.30845242  0.30845242    0.0000
          d =  4.66440092  4.66440092    0.0000
          ns  -0.00181387 -0.00181387    0.0000
          ------------------------------------
          TOT  5.38395918  5.38395918    0.0000
                          10.76791836
   ===========================================
      5   s =  0.40923119  0.40923119    0.0000
          p =  0.39424573  0.39424573    0.0000
          d =  4.69504309  4.69504309    0.0000
          ns  -0.00274575 -0.00274575    0.0000
          ------------------------------------
          TOT  5.49577427  5.49577427    0.0000
                          10.99154853
   ===========================================
      6   s =  0.40876033  0.40876033    0.0000
          p =  0.40159505  0.40159505    0.0000
          d =  4.69155163  4.69155163    0.0000
          ns  -0.00274596 -0.00274596    0.0000
          ------------------------------------
          TOT  5.49916106  5.49916106    0.0000
                          10.99832211
   ===========================================
      7   s =  0.41038894  0.41038894    0.0000
          p =  0.40055595  0.40055595    0.0000
          d =  4.69136819  4.69136819    0.0000
          ns  -0.00273757 -0.00273757    0.0000
          ------------------------------------
          TOT  5.49957550  5.49957550    0.0000
                          10.99915100
   ===========================================
      8   s =  0.41069872  0.41069872    0.0000
          p =  0.40142047  0.40142047    0.0000
          d =  4.69113658  4.69113658    0.0000
          ns  -0.00274622 -0.00274622    0.0000
          ------------------------------------
          TOT  5.50050956  5.50050956    0.0000
                          11.00101911
   ===========================================
      9   s =  0.41038894  0.41038894    0.0000
          p =  0.40055595  0.40055595    0.0000
          d =  4.69136819  4.69136819    0.0000
          ns  -0.00273757 -0.00273757    0.0000
          ------------------------------------
          TOT  5.49957550  5.49957550    0.0000
                          10.99915100
   ===========================================
     10   s =  0.40876033  0.40876033    0.0000
          p =  0.40159505  0.40159505    0.0000
          d =  4.69155163  4.69155163    0.0000
          ns  -0.00274596 -0.00274596    0.0000
          ------------------------------------
          TOT  5.49916105  5.49916105    0.0000
                          10.99832211
   ===========================================
     11   s =  0.40923119  0.40923119    0.0000
          p =  0.39424573  0.39424573    0.0000
          d =  4.69504309  4.69504309    0.0000
          ns  -0.00274575 -0.00274575    0.0000
          ------------------------------------
          TOT  5.49577427  5.49577427    0.0000
                          10.99154853
   ===========================================
     12   s =  0.41291971  0.41291971    0.0000
          p =  0.30845242  0.30845242    0.0000
          d =  4.66440092  4.66440092    0.0000
          ns  -0.00181387 -0.00181387    0.0000
          ------------------------------------
          TOT  5.38395918  5.38395918    0.0000
                          10.76791836
   ===========================================
     13   s =  0.04597664  0.04597664    0.0000
          p =  0.04994941  0.04994941    0.0000
          d =  0.02547245  0.02547245    0.0000
          ns  -0.00036949 -0.00036949    0.0000
          ------------------------------------
          TOT  0.12102901  0.12102901    0.0000
                           0.24205802
   ===========================================
     14   s =  0.00010768  0.00010768    0.0000
          p =  0.00010271  0.00010271    0.0000
          d =  0.00003546  0.00003546    0.0000
          ns  -0.00000133 -0.00000133    0.0000
          ------------------------------------
          TOT  0.00024451  0.00024451    0.0000
                           0.00048902
   ===========================================
     15   s =  0.00000039  0.00000039    0.0000
          p =  0.00000066  0.00000066    0.0000
          d =  0.00000065  0.00000065    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000170  0.00000170    0.0000
                           0.00000340
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   98.9999999999555     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF 200 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000489
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.242058
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.767918
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991549
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.998322
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.999151
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 79.001019
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.999151
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell = 78.998322
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell = 78.991549
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell = 78.767918
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   13 charge in wigner seitz cell =  0.242058
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   14 charge in wigner seitz cell =  0.000489
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   15 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5876594876 Delta E_F =  -0.12096177E-11
                new E FERMI   0.5876594876  DOS(E_F) =     2.747338
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.937989D-01  5.822242D-07
                  2    0.000489  1.930602D-01  3.174718D-04
                  3    0.242058 -2.369313D-02  3.798848D-02
                  4   -0.232082  5.167888D-02  3.923709D-02
                  5   -0.008451 -1.544104D-01  1.285532D-03
                  6   -0.001678 -1.579789D-01  2.767598D-04
                  7   -0.000849 -1.588544D-01 -6.687689D-05
                  8    0.001019 -1.590825D-01  6.923096D-12
                  9   -0.000849 -1.588544D-01  6.687684D-05
                 10   -0.001678 -1.579789D-01 -2.767597D-04
                 11   -0.008451 -1.544104D-01 -1.285533D-03
                 12   -0.232082  5.167888D-02 -3.923709D-02
                 13    0.242058 -2.369313D-02 -3.798848D-02
                 14    0.000489  1.930602D-01 -3.174718D-04
                 15    0.000003  1.937989D-01 -5.822276D-07
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
 in espcb:           2           0          13           7
 in espcb:           3           0          13           7
 in espcb:           4           0          13           7
 in espcb:           5           0          13           7
 in espcb:           6           1          13           7
 in espcb:           7           1          13           7
 in espcb:           8           1          13           7
 in espcb:           9           1          13           7
 in espcb:          10           2          13           7
 in espcb:          11           2          13           7
 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
 in espcb:           2           0          14           7
 in espcb:           3           0          14           7
 in espcb:           4           0          14           7
 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
 in espcb:           9           1          14           7
 in espcb:          10           2          14           7
 in espcb:          11           2          14           7
 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
 in espcb:           2           0          15           8
 in espcb:           3           0          15           8
 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
 in espcb:           7           1          15           8
 in espcb:           8           1          15           8
 in espcb:           9           1          15           8
 in espcb:          10           2          15           8
 in espcb:          11           2          15           8
 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
 in espcb:           2           0          16           8
 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
 in espcb:           7           1          16           8
 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
 in espcb:           2           0          17           9
 in espcb:           3           0          17           9
 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
 in espcb:           7           1          17           9
 in espcb:           8           1          17           9
 in espcb:           9           1          17           9
 in espcb:          10           2          17           9
 in espcb:          11           2          17           9
 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
 in espcb:           2           0          18           9
 in espcb:           3           0          18           9
 in espcb:           4           0          18           9
 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
 in espcb:           7           1          18           9
 in espcb:           8           1          18           9
 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
 in espcb:           1           0          19          10
 in espcb:           2           0          19          10
 in espcb:           3           0          19          10
 in espcb:           4           0          19          10
 in espcb:           5           0          19          10
 in espcb:           6           1          19          10
 in espcb:           7           1          19          10
 in espcb:           8           1          19          10
 in espcb:           9           1          19          10
 in espcb:          10           2          19          10
 in espcb:          11           2          19          10
 in espcb:          12           3          19          10
 in espcb:           1           0          20          10
 in espcb:           2           0          20          10
 in espcb:           3           0          20          10
 in espcb:           4           0          20          10
 in espcb:           5           0          20          10
 in espcb:           6           1          20          10
 in espcb:           7           1          20          10
 in espcb:           8           1          20          10
 in espcb:           9           1          20          10
 in espcb:          10           2          20          10
 in espcb:          11           2          20          10
 in espcb:          12           3          20          10
 in espcb:           1           0          21          11
 in espcb:           2           0          21          11
 in espcb:           3           0          21          11
 in espcb:           4           0          21          11
 in espcb:           5           0          21          11
 in espcb:           6           1          21          11
 in espcb:           7           1          21          11
 in espcb:           8           1          21          11
 in espcb:           9           1          21          11
 in espcb:          10           2          21          11
 in espcb:          11           2          21          11
 in espcb:          12           3          21          11
 in espcb:           1           0          22          11
 in espcb:           2           0          22          11
 in espcb:           3           0          22          11
 in espcb:           4           0          22          11
 in espcb:           5           0          22          11
 in espcb:           6           1          22          11
 in espcb:           7           1          22          11
 in espcb:           8           1          22          11
 in espcb:           9           1          22          11
 in espcb:          10           2          22          11
 in espcb:          11           2          22          11
 in espcb:          12           3          22          11
 in espcb:           1           0          23          12
 in espcb:           2           0          23          12
 in espcb:           3           0          23          12
 in espcb:           4           0          23          12
 in espcb:           5           0          23          12
 in espcb:           6           1          23          12
 in espcb:           7           1          23          12
 in espcb:           8           1          23          12
 in espcb:           9           1          23          12
 in espcb:          10           2          23          12
 in espcb:          11           2          23          12
 in espcb:          12           3          23          12
 in espcb:           1           0          24          12
 in espcb:           2           0          24          12
 in espcb:           3           0          24          12
 in espcb:           4           0          24          12
 in espcb:           5           0          24          12
 in espcb:           6           1          24          12
 in espcb:           7           1          24          12
 in espcb:           8           1          24          12
 in espcb:           9           1          24          12
 in espcb:          10           2          24          12
 in espcb:          11           2          24          12
 in espcb:          12           3          24          12
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   290.307201545  VAV INT.  -240.955675519  VMT ZERO     0.830002405
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  8.6440D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2606D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  1.0786D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.8716D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  1.1479D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  5.8834D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  3.9498D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  4.5347D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  1.1286D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.9892D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  6.9462D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.8818D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  6.2275D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.8393D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.0645D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  5.8885D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  5.9272D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.7925D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  6.4842D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.7165D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  1.1115D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.9349D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  4.1818D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  4.5618D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 13 :v+ + v- =  1.1737D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  13 :v+ + v- =  5.8924D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 14 :v+ + v- =  1.0963D-08  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  14 :v+ + v- =  1.9067D-09  ,  v+ - v- =  0.0000D+00
      rms-error for atom 15 :v+ + v- =  8.7328D-09  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  15 :v+ + v- =  1.2784D-09  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  9.7864D-09
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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

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

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

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

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

   Total contribution of atom  1 =    -0.00000206
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00022409
                                   band energy per atom :    0.0002240865

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

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

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

   Total contribution of atom  2 =    -0.00024804
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08867746
                                   band energy per atom :    0.0886774616

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

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

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

   Total contribution of atom  3 =    -0.10101614
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839302 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839302 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.26824146
                                   band energy per atom :    3.1795218720

     coulomb  contribution :   0  14738.06631281  1     -0.00627925
                               2     -0.00107732  3     -0.00005740
                               4     -0.00014081
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.05875804

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

     eff. pot. contribution     : -28651.78943156
     total double counting contribution                 : -14619.51460876

   Total contribution of atom  4 =-38002.78285022
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608979
                                ns     -0.00016771
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608979
                                ns     -0.00016771
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47528751
                                   band energy per atom :    2.8068962117

     coulomb  contribution :   0  14746.19895810  1      0.00001923
                               2     -0.00000288  3      0.00000036
                               4     -0.00010385
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.19887097

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

     eff. pot. contribution     : -28657.66909014
     total double counting contribution                 : -14617.43291194

   Total contribution of atom  5 =-38002.90819945
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908724 p = -3455.30877349
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908724 p = -3455.30877349
                                d =  -921.67675262 f =   -36.39446628
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55208312
                                   band energy per atom :    2.8060761359

     coulomb  contribution :   0  14746.13162910  1      0.00000045
                               2      0.00000084  3      0.00000001
                               4     -0.00012186
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13150855

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

     eff. pot. contribution     : -28657.52665918
     total double counting contribution                 : -14617.35930410

   Total contribution of atom  6 =-38002.91138722
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161094
                                ns     -0.00014212
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942652 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161094
                                ns     -0.00014212
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55748185
                                   band energy per atom :    2.8054770466

     coulomb  contribution :   0  14746.20993820  1      0.00000004
                               2      0.00000003  3      0.00000000
                               4     -0.00011997
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.20981830

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

     eff. pot. contribution     : -28657.59895475
     total double counting contribution                 : -14617.35406525

   Total contribution of atom  7 =-38002.91154710
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79402823 p = -3455.29667656
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =     0.04248261 p =     0.10023463
                                d =     1.26650117
                                ns     -0.00015064
     single particle energies  spin  up    
         core   contribution :  s = -7280.79402823 p = -3455.29667656
                                d =  -921.66674068 f =   -36.38743409
       valence  contribution :  s =     0.04248261 p =     0.10023463
                                d =     1.26650117
                                ns     -0.00015064
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47162359
                                   band energy per atom :    2.8181355331

     coulomb  contribution :   0  14746.27185047  1      0.00000000
                               2      0.00000064  3      0.00000000
                               4     -0.00012693
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.27172418

     ex.-cor. contribution :   0   -705.96892985  1     -0.00000000
                               2     -0.00000017  3     -0.00000000
                               4      0.00277248
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96615754

     eff. pot. contribution     : -28657.74614275
     total double counting contribution                 : -14617.44057610

   Total contribution of atom  8 =-38002.91219969
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942651 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161094
                                ns     -0.00014212
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942651 p = -3455.30961568
                                d =  -921.67747728 f =   -36.39495997
       valence  contribution :  s =     0.04187598 p =     0.09939373
                                d =     1.26161094
                                ns     -0.00014212
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55748183
                                   band energy per atom :    2.8054770452

     coulomb  contribution :   0  14746.20993823  1      0.00000004
                               2      0.00000003  3      0.00000000
                               4     -0.00011997
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.20981833

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

     eff. pot. contribution     : -28657.59895480
     total double counting contribution                 : -14617.35406527

   Total contribution of atom  9 =-38002.91154710
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908725 p = -3455.30877352
                                d =  -921.67675266 f =   -36.39446626
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908725 p = -3455.30877352
                                d =  -921.67675266 f =   -36.39446626
       valence  contribution :  s =     0.04101722 p =     0.10002470
                                d =     1.26214555
                                ns     -0.00014940
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55208325
                                   band energy per atom :    2.8060761372

     coulomb  contribution :   0  14746.13162901  1      0.00000045
                               2      0.00000084  3      0.00000001
                               4     -0.00012186
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.13150846

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

     eff. pot. contribution     : -28657.52665903
     total double counting contribution                 : -14617.35930403

   Total contribution of atom 10 =-38002.91138729
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608979
                                ns     -0.00016771
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353156 p = -3455.29579849
                                d =  -921.66518218 f =   -36.38657964
       valence  contribution :  s =     0.04182357 p =     0.09570246
                                d =     1.26608979
                                ns     -0.00016771
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47528754
                                   band energy per atom :    2.8068962113

     coulomb  contribution :   0  14746.19895823  1      0.00001923
                               2     -0.00000288  3      0.00000036
                               4     -0.00010385
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.19887109

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

     eff. pot. contribution     : -28657.66909020
     total double counting contribution                 : -14617.43291188

   Total contribution of atom 11 =-38002.90819942
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039834 p = -3454.96872474
                                d =  -921.39839301 f =   -36.19636556
       valence  contribution :  s =     0.07887741 p =     0.08987779
                                d =     1.42104091
                                ns     -0.00003518
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.26824145
                                   band energy per atom :    3.1795218720

     coulomb  contribution :   0  14738.06631280  1     -0.00627925
                               2     -0.00107732  3     -0.00005740
                               4     -0.00014081
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.05875802

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

     eff. pot. contribution     : -28651.78943155
     total double counting contribution                 : -14619.51460876

   Total contribution of atom 12 =-38002.78285021
   ----------------------------------------------------------------------
   Total energies atom  13
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01790967 p =     0.01798293
                                d =     0.00854826
                                ns     -0.00010213
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08867746
                                   band energy per atom :    0.0886774616

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

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

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

   Total contribution of atom 13 =    -0.10101614
   ----------------------------------------------------------------------
   Total energies atom  14
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00005111 p =     0.00004674
                                d =     0.00001481
                                ns     -0.00000062
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00022409
                                   band energy per atom :    0.0002240865

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

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

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

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

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

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

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

   Total contribution of atom 15 =    -0.00000206
   ----------------------------------------------------------------------
                                   sum of band energies :   26.1918834035
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -342026.14270016
                                eV  :         -4653539.29234984
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
