# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609230002
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
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 Born           1  5.235460954433558E-002
 Born           2  7.375020172626665E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
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 Born           0   1297.94170724978     
 Born           1  5.229203194542754E-002
 Born           2  7.335308419855874E-005
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055683     
 Born           1  5.235460954433558E-002
 Born           2  7.375020172626665E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824026864E-002
 Born           2  7.365984758681804E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944160E-002
 Born           2  7.351786913195374E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194542754E-002
 Born           2  7.335308419855874E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
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 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
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 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
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 Born           1  5.342782975352751E-002
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 CALCTMAT: IE=           4  ATOM:           2
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 Born           0   1298.66015996363     
 Born           1  5.340500295814499E-002
 Born           2  7.821199187866392E-005
 atom:            2
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169512743E-002
 Born           2  7.860632620607964E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002705442E-002
 Born           2  7.851640693207536E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975352751E-002
 Born           2  7.837533777349871E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295814499E-002
 Born           2  7.821199187866392E-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)
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 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
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 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302921     
 Born           2  0.129609778077951     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331382     
 Born           2  0.129753260110668     
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608140     
 Born           2  0.129541704231085     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980942     
 Born           2  0.129550855472918     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302921     
 Born           2  0.129609778077951     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331382     
 Born           2  0.129753260110668     
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258775     
 Born           2  1.172187895161049E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031061     
 Born           2  1.171860907868623E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620321     
 Born           1  0.840652257322511     
 Born           2  1.170769499475403E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880547     
 Born           1  0.839208018456674     
 Born           2  1.168530001668653E-002
 atom:            4
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258775     
 Born           2  1.172187895161049E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031061     
 Born           2  1.171860907868623E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620321     
 Born           1  0.840652257322511     
 Born           2  1.170769499475403E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880547     
 Born           1  0.839208018456674     
 Born           2  1.168530001668653E-002
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513824E-002
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 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111699078E-002
 Born           2  1.081268852182086E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386415029E-002
 Born           2  1.080094867660543E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001446799E-002
 Born           2  1.077777627620271E-004
 atom:            5
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513824E-002
 Born           2  1.081654809294620E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111699078E-002
 Born           2  1.081268852182086E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386415029E-002
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 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001446799E-002
 Born           2  1.077777627620271E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262420733E-002
 Born           2  1.112762762913620E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956010     
 Born           1  6.858327902360385E-002
 Born           2  1.112359067119271E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058242900E-002
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 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845127063E-002
 Born           2  1.108745865602396E-004
 atom:            6
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262420733E-002
 Born           2  1.112762762913620E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956010     
 Born           1  6.858327902360385E-002
 Born           2  1.112359067119271E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058242900E-002
 Born           2  1.111141123726137E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845127063E-002
 Born           2  1.108745865602396E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262418959E-002
 Born           2  1.112762763093026E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956009     
 Born           1  6.858327902356995E-002
 Born           2  1.112359067277019E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058243492E-002
 Born           2  1.111141123690516E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845128855E-002
 Born           2  1.108745865519210E-004
 atom:            7
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           7
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262418959E-002
 Born           2  1.112762763093026E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956009     
 Born           1  6.858327902356995E-002
 Born           2  1.112359067277019E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058243492E-002
 Born           2  1.111141123690516E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845128855E-002
 Born           2  1.108745865519210E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513995E-002
 Born           2  1.081654809539438E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111696092E-002
 Born           2  1.081268852050407E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386414615E-002
 Born           2  1.080094867779552E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001445785E-002
 Born           2  1.077777627812472E-004
 atom:            8
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           8
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513995E-002
 Born           2  1.081654809539438E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111696092E-002
 Born           2  1.081268852050407E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386414615E-002
 Born           2  1.080094867779552E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001445785E-002
 Born           2  1.077777627812472E-004
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258836     
 Born           2  1.172187895155860E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031150     
 Born           2  1.171860907866516E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620322     
 Born           1  0.840652257322598     
 Born           2  1.170769499481550E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880548     
 Born           1  0.839208018456779     
 Born           2  1.168530001658363E-002
 atom:            9
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           9
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258836     
 Born           2  1.172187895155860E-002
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031150     
 Born           2  1.171860907866516E-002
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620322     
 Born           1  0.840652257322598     
 Born           2  1.170769499481550E-002
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880548     
 Born           1  0.839208018456779     
 Born           2  1.168530001658363E-002
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608143     
 Born           2  0.129541704231101     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980944     
 Born           2  0.129550855472811     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302920     
 Born           2  0.129609778077943     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331385     
 Born           2  0.129753260110664     
 atom:           10
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          10
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608143     
 Born           2  0.129541704231101     
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980944     
 Born           2  0.129550855472811     
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302920     
 Born           2  0.129609778077943     
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331385     
 Born           2  0.129753260110664     
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169513219E-002
 Born           2  7.860632619672363E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002700849E-002
 Born           2  7.851640691843871E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975354395E-002
 Born           2  7.837533779688184E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295812011E-002
 Born           2  7.821199189763448E-005
 atom:           11
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          11
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169513219E-002
 Born           2  7.860632619672363E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002700849E-002
 Born           2  7.851640691843871E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975354395E-002
 Born           2  7.837533779688184E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295812011E-002
 Born           2  7.821199189763448E-005
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055682     
 Born           1  5.235460954433636E-002
 Born           2  7.375020171625190E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824021968E-002
 Born           2  7.365984758457252E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944357E-002
 Born           2  7.351786913350375E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194545208E-002
 Born           2  7.335308419795948E-005
 atom:           12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:          12
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055682     
 Born           1  5.235460954433636E-002
 Born           2  7.375020171625190E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824021968E-002
 Born           2  7.365984758457252E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944357E-002
 Born           2  7.351786913350375E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194545208E-002
 Born           2  7.335308419795948E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.01542886
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.03546708
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.50000000    0.05969333
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

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

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055683     
 Born           1  5.235460954433558E-002
 Born           2  7.375020172626665E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824026864E-002
 Born           2  7.365984758681804E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944160E-002
 Born           2  7.351786913195374E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194542754E-002
 Born           2  7.335308419855874E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055683     
 Born           1  5.235460954433558E-002
 Born           2  7.375020172626665E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824026864E-002
 Born           2  7.365984758681804E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944160E-002
 Born           2  7.351786913195374E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194542754E-002
 Born           2  7.335308419855874E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169512743E-002
 Born           2  7.860632620607964E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002705442E-002
 Born           2  7.851640693207536E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975352751E-002
 Born           2  7.837533777349871E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295814499E-002
 Born           2  7.821199187866392E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169512743E-002
 Born           2  7.860632620607964E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002705442E-002
 Born           2  7.851640693207536E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975352751E-002
 Born           2  7.837533777349871E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295814499E-002
 Born           2  7.821199187866392E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608140     
 Born           2  0.129541704231085     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980942     
 Born           2  0.129550855472918     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302921     
 Born           2  0.129609778077951     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331382     
 Born           2  0.129753260110668     
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608140     
 Born           2  0.129541704231085     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980942     
 Born           2  0.129550855472918     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302921     
 Born           2  0.129609778077951     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331382     
 Born           2  0.129753260110668     
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258775     
 Born           2  1.172187895161049E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031061     
 Born           2  1.171860907868623E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620321     
 Born           1  0.840652257322511     
 Born           2  1.170769499475403E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880547     
 Born           1  0.839208018456674     
 Born           2  1.168530001668653E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258775     
 Born           2  1.172187895161049E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031061     
 Born           2  1.171860907868623E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620321     
 Born           1  0.840652257322511     
 Born           2  1.170769499475403E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880547     
 Born           1  0.839208018456674     
 Born           2  1.168530001668653E-002
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513824E-002
 Born           2  1.081654809294620E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111699078E-002
 Born           2  1.081268852182086E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386415029E-002
 Born           2  1.080094867660543E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001446799E-002
 Born           2  1.077777627620271E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513824E-002
 Born           2  1.081654809294620E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111699078E-002
 Born           2  1.081268852182086E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386415029E-002
 Born           2  1.080094867660543E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001446799E-002
 Born           2  1.077777627620271E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262420733E-002
 Born           2  1.112762762913620E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956010     
 Born           1  6.858327902360385E-002
 Born           2  1.112359067119271E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058242900E-002
 Born           2  1.111141123726137E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845127063E-002
 Born           2  1.108745865602396E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262420733E-002
 Born           2  1.112762762913620E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956010     
 Born           1  6.858327902360385E-002
 Born           2  1.112359067119271E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058242900E-002
 Born           2  1.111141123726137E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845127063E-002
 Born           2  1.108745865602396E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262418959E-002
 Born           2  1.112762763093026E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956009     
 Born           1  6.858327902356995E-002
 Born           2  1.112359067277019E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058243492E-002
 Born           2  1.111141123690516E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845128855E-002
 Born           2  1.108745865519210E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.67845786504     
 Born           1  6.860006262418959E-002
 Born           2  1.112762763093026E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.55389956009     
 Born           1  6.858327902356995E-002
 Born           2  1.112359067277019E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1646.00011590961     
 Born           1  6.852401058243492E-002
 Born           2  1.111141123690516E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.75654242005     
 Born           1  6.839987845128855E-002
 Born           2  1.108745865519210E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513995E-002
 Born           2  1.081654809539438E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111696092E-002
 Born           2  1.081268852050407E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386414615E-002
 Born           2  1.080094867779552E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001445785E-002
 Born           2  1.077777627812472E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1646.33109949967     
 Born           1  6.620071561513995E-002
 Born           2  1.081654809539438E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1646.20702712940     
 Born           1  6.618457111696092E-002
 Born           2  1.081268852050407E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1645.65540116087     
 Born           1  6.612749386414615E-002
 Born           2  1.080094867779552E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1644.41665643968     
 Born           1  6.600790001445785E-002
 Born           2  1.077777627812472E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258836     
 Born           2  1.172187895155860E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031150     
 Born           2  1.171860907866516E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620322     
 Born           1  0.840652257322598     
 Born           2  1.170769499481550E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880548     
 Born           1  0.839208018456779     
 Born           2  1.168530001658363E-002
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1631.15384237959     
 Born           1  0.841517972258836     
 Born           2  1.172187895155860E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1631.04765942705     
 Born           1  0.841332484031150     
 Born           2  1.171860907866516E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1630.57550620322     
 Born           1  0.840652257322598     
 Born           2  1.170769499481550E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1629.51484880548     
 Born           1  0.839208018456779     
 Born           2  1.168530001658363E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608143     
 Born           2  0.129541704231101     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980944     
 Born           2  0.129550855472811     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302920     
 Born           2  0.129609778077943     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331385     
 Born           2  0.129753260110664     
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1333.07838741556     
 Born           1   3.80625107608143     
 Born           2  0.129541704231101     
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1333.10327913977     
 Born           1   3.80620974980944     
 Born           2  0.129550855472811     
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1333.21418719767     
 Born           1   3.80658166302920     
 Born           2  0.129609778077943     
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1333.46468027724     
 Born           1   3.80775189331385     
 Born           2  0.129753260110664     
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169513219E-002
 Born           2  7.860632619672363E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002700849E-002
 Born           2  7.851640691843871E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975354395E-002
 Born           2  7.837533779688184E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295812011E-002
 Born           2  7.821199189763448E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1298.22922876820     
 Born           1  5.346700169513219E-002
 Born           2  7.860632619672363E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1298.25699958520     
 Born           1  5.345087002700849E-002
 Born           2  7.851640691843871E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1298.38073123785     
 Born           1  5.342782975354395E-002
 Born           2  7.837533779688184E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1298.66015996363     
 Born           1  5.340500295812011E-002
 Born           2  7.821199189763448E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055682     
 Born           1  5.235460954433636E-002
 Born           2  7.375020171625190E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824021968E-002
 Born           2  7.365984758457252E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944357E-002
 Born           2  7.351786913350375E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194545208E-002
 Born           2  7.335308419795948E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1297.51022055682     
 Born           1  5.235460954433636E-002
 Born           2  7.375020171625190E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1297.53802720640     
 Born           1  5.233838824021968E-002
 Born           2  7.365984758457252E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1297.66191845213     
 Born           1  5.231515916944357E-002
 Born           2  7.351786913350375E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1297.94170724978     
 Born           1  5.229203194545208E-002
 Born           2  7.335308419795948E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000003  0.00000003    0.0000
          p =  0.00000126  0.00000126    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000167  0.00000167    0.0000
                           0.00000333
   ===========================================
      2   s =  0.00010877  0.00010877    0.0000
          p =  0.00010526  0.00010526    0.0000
          d =  0.00003512  0.00003512    0.0000
          ns  -0.00000132 -0.00000132    0.0000
          ------------------------------------
          TOT  0.00024784  0.00024784    0.0000
                           0.00049567
   ===========================================
      3   s =  0.04581676  0.04581676    0.0000
          p =  0.04974062  0.04974062    0.0000
          d =  0.02545286  0.02545286    0.0000
          ns  -0.00038566 -0.00038566    0.0000
          ------------------------------------
          TOT  0.12062458  0.12062458    0.0000
                           0.24124916
   ===========================================
      4   s =  0.41346884  0.41346884    0.0000
          p =  0.30767124  0.30767124    0.0000
          d =  4.66505127  4.66505127    0.0000
          ns  -0.00189588 -0.00189588    0.0000
          ------------------------------------
          TOT  5.38429547  5.38429547    0.0000
                          10.76859093
   ===========================================
      5   s =  0.40908400  0.40908400    0.0000
          p =  0.39386405  0.39386405    0.0000
          d =  4.69547342  4.69547342    0.0000
          ns  -0.00283388 -0.00283388    0.0000
          ------------------------------------
          TOT  5.49558758  5.49558758    0.0000
                          10.99117516
   ===========================================
      6   s =  0.40908712  0.40908712    0.0000
          p =  0.40081993  0.40081993    0.0000
          d =  4.69176290  4.69176290    0.0000
          ns  -0.00283634 -0.00283634    0.0000
          ------------------------------------
          TOT  5.49883360  5.49883360    0.0000
                          10.99766721
   ===========================================
      7   s =  0.40908712  0.40908712    0.0000
          p =  0.40081993  0.40081993    0.0000
          d =  4.69176290  4.69176290    0.0000
          ns  -0.00283634 -0.00283634    0.0000
          ------------------------------------
          TOT  5.49883360  5.49883360    0.0000
                          10.99766721
   ===========================================
      8   s =  0.40908400  0.40908400    0.0000
          p =  0.39386405  0.39386405    0.0000
          d =  4.69547342  4.69547342    0.0000
          ns  -0.00283388 -0.00283388    0.0000
          ------------------------------------
          TOT  5.49558758  5.49558758    0.0000
                          10.99117516
   ===========================================
      9   s =  0.41346884  0.41346884    0.0000
          p =  0.30767124  0.30767124    0.0000
          d =  4.66505127  4.66505127    0.0000
          ns  -0.00189588 -0.00189588    0.0000
          ------------------------------------
          TOT  5.38429547  5.38429547    0.0000
                          10.76859093
   ===========================================
     10   s =  0.04581676  0.04581676    0.0000
          p =  0.04974062  0.04974062    0.0000
          d =  0.02545286  0.02545286    0.0000
          ns  -0.00038566 -0.00038566    0.0000
          ------------------------------------
          TOT  0.12062458  0.12062458    0.0000
                           0.24124916
   ===========================================
     11   s =  0.00010877  0.00010877    0.0000
          p =  0.00010526  0.00010526    0.0000
          d =  0.00003512  0.00003512    0.0000
          ns  -0.00000132 -0.00000132    0.0000
          ------------------------------------
          TOT  0.00024784  0.00024784    0.0000
                           0.00049567
   ===========================================
     12   s =  0.00000003  0.00000003    0.0000
          p =  0.00000126  0.00000126    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns  -0.00000000 -0.00000000    0.0000
          ------------------------------------
          TOT  0.00000167  0.00000167    0.0000
                           0.00000333
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   65.9983629344110     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION : 156 OUT OF 200 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000496
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.241249
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.768591
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.991175
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.997667
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.997667
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.991175
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.768591
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.241249
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000496
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   12 charge in wigner seitz cell =  0.000003
       spin moment in wigner seitz cell =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION 156 charge neutrality in unit cell =    -0.001637
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5717560095 Delta E_F =  -0.57437392E-04
                new E FERMI   0.5718134469  DOS(E_F) =     2.375145
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.585834D-01  1.010637D-06
                  2    0.000496  1.578316D-01  3.200169D-04
                  3    0.241249 -5.835212D-02  3.788959D-02
                  4   -0.231409  1.690164D-02  3.908570D-02
                  5   -0.008825 -1.880927D-01  1.286879D-03
                  6   -0.002333 -1.921326D-01  3.675263D-04
                  7   -0.002333 -1.921326D-01 -3.675263D-04
                  8   -0.008825 -1.880927D-01 -1.286879D-03
                  9   -0.231409  1.690164D-02 -3.908570D-02
                 10    0.241249 -5.835212D-02 -3.788959D-02
                 11    0.000496  1.578316D-01 -3.200169D-04
                 12    0.000003  1.585834D-01 -1.010637D-06
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
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 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
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 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
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 in espcb:           9           1           9           5
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 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
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 in espcb:           8           1          10           5
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 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
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 in espcb:           6           1          11           6
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 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
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 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
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 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
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 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
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 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
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 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
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 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
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 in espcb:          10           2          17           9
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 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
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 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   193.538134364  VAV INT.  -165.565014637  VMT ZERO     0.855464558
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.1818D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.4749D-04  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  1.1727D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.4454D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  5.6754D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.0686D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  4.0400D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.4725D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  3.5763D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.4346D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  3.6190D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.1697D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  3.6190D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.1697D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  3.5763D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.4346D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  4.0400D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.4725D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  5.6754D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  4.0686D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  1.1727D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.4454D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  1.1818D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.4749D-04  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION 156 average rms-error : v+ + v- =  8.0726D-03
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
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 POT_NS_CUTOFF INFO: cutting ns component          25
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003902 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003902 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00007907
                                   band energy per atom :    0.0000790727

     coulomb  contribution :   0      0.00000040  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000040

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

     eff. pot. contribution     :     -0.00000498
     total double counting contribution                 :     -0.00000463

   Total contribution of atom  1 =     0.00007445
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008898 p =     0.00004622
                                d =     0.00001409
                                ns     -0.00000059
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008898 p =     0.00004622
                                d =     0.00001409
                                ns     -0.00000059
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00029739
                                   band energy per atom :    0.0002973921

     coulomb  contribution :   0      0.00003966  1     -0.00000014
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003910

     ex.-cor. contribution :   0     -0.00001595  1     -0.00000956
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002635

     eff. pot. contribution     :     -0.00048986
     total double counting contribution                 :     -0.00047711

   Total contribution of atom  2 =    -0.00017972
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719093 p =     0.01716809
                                d =     0.00817416
                                ns     -0.00010169
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719093 p =     0.01716809
                                d =     0.00817416
                                ns     -0.00010169
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08486297
                                   band energy per atom :    0.0848629706

     coulomb  contribution :   0      0.01452816  1     -0.00566379
                               2     -0.00133198  3     -0.00003155
                               4     -0.00007014
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00743070

     ex.-cor. contribution :   0     -0.05222736  1     -0.02310963
                               2     -0.00182550  3      0.00056677
                               4      0.00019768
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07639804

     eff. pot. contribution     :     -0.12193421
     total double counting contribution                 :     -0.19090155

   Total contribution of atom  3 =    -0.10603858
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.72851029 p = -3455.13155210
                                d =  -921.53318255 f =   -36.29010508
       valence  contribution :  s =     0.07328880 p =     0.08520417
                                d =     1.35695907
                                ns     -0.00001524
     single particle energies  spin  up    
         core   contribution :  s = -7280.72851029 p = -3455.13155210
                                d =  -921.53318255 f =   -36.29010508
       valence  contribution :  s =     0.07328880 p =     0.08520417
                                d =     1.35695907
                                ns     -0.00001524
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23384.33582647
                                   band energy per atom :    3.0308735789

     coulomb  contribution :   0  14738.18639223  1     -0.00623244
                               2     -0.00107770  3     -0.00005860
                               4     -0.00008066
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.17894284

     ex.-cor. contribution :   0   -705.78099889  1     -0.00469879
                               2     -0.00125838  3      0.00002605
                               4      0.00185083
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78507917

     eff. pot. contribution     : -28650.83582111
     total double counting contribution                 : -14618.44195743

   Total contribution of atom  4 =-38002.77778390
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.85985193 p = -3455.45439120
                                d =  -921.79622144 f =   -36.47774134
       valence  contribution :  s =     0.03606414 p =     0.09019449
                                d =     1.20312392
                                ns     -0.00012967
     single particle energies  spin  up    
         core   contribution :  s = -7280.85985193 p = -3455.45439120
                                d =  -921.79622144 f =   -36.47774134
       valence  contribution :  s =     0.03606414 p =     0.09019449
                                d =     1.20312392
                                ns     -0.00012967
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.51790608
                                   band energy per atom :    2.6585057336

     coulomb  contribution :   0  14746.24858427  1      0.00002017
                               2     -0.00000265  3      0.00000078
                               4     -0.00000889
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.24859369

     ex.-cor. contribution :   0   -705.96575848  1     -0.00001699
                               2     -0.00000169  3     -0.00000156
                               4      0.00285275
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96292596

     eff. pot. contribution     : -28656.67548373
     total double counting contribution                 : -14616.38981600

   Total contribution of atom  5 =-38002.90772208
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.86965326 p = -3455.47754039
                                d =  -921.81631546 f =   -36.49161115
       valence  contribution :  s =     0.03518942 p =     0.09384574
                                d =     1.19540793
                                ns     -0.00010862
     single particle energies  spin  up    
         core   contribution :  s = -7280.86965326 p = -3455.47754039
                                d =  -921.81631546 f =   -36.49161115
       valence  contribution :  s =     0.03518942 p =     0.09384574
                                d =     1.19540793
                                ns     -0.00010862
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.66157156
                                   band energy per atom :    2.6486689426

     coulomb  contribution :   0  14746.16769735  1     -0.00000013
                               2      0.00000140  3      0.00000001
                               4     -0.00002572
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.16767290

     ex.-cor. contribution :   0   -705.96697212  1     -0.00000029
                               2     -0.00000089  3     -0.00000002
                               4      0.00285948
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96411384

     eff. pot. contribution     : -28656.45310059
     total double counting contribution                 : -14616.24954154

   Total contribution of atom  6 =-38002.91111309
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.86965326 p = -3455.47754039
                                d =  -921.81631546 f =   -36.49161115
       valence  contribution :  s =     0.03518942 p =     0.09384574
                                d =     1.19540793
                                ns     -0.00010862
     single particle energies  spin  up    
         core   contribution :  s = -7280.86965326 p = -3455.47754039
                                d =  -921.81631546 f =   -36.49161115
       valence  contribution :  s =     0.03518942 p =     0.09384574
                                d =     1.19540793
                                ns     -0.00010862
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.66157156
                                   band energy per atom :    2.6486689426

     coulomb  contribution :   0  14746.16769735  1     -0.00000013
                               2      0.00000140  3      0.00000001
                               4     -0.00002572
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.16767290

     ex.-cor. contribution :   0   -705.96697212  1     -0.00000029
                               2     -0.00000089  3     -0.00000002
                               4      0.00285948
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96411384

     eff. pot. contribution     : -28656.45310059
     total double counting contribution                 : -14616.24954154

   Total contribution of atom  7 =-38002.91111309
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.85985193 p = -3455.45439120
                                d =  -921.79622144 f =   -36.47774134
       valence  contribution :  s =     0.03606414 p =     0.09019449
                                d =     1.20312392
                                ns     -0.00012967
     single particle energies  spin  up    
         core   contribution :  s = -7280.85985193 p = -3455.45439120
                                d =  -921.79622144 f =   -36.47774134
       valence  contribution :  s =     0.03606414 p =     0.09019449
                                d =     1.20312392
                                ns     -0.00012967
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23386.51790608
                                   band energy per atom :    2.6585057336

     coulomb  contribution :   0  14746.24858427  1      0.00002017
                               2     -0.00000265  3      0.00000078
                               4     -0.00000889
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.24859369

     ex.-cor. contribution :   0   -705.96575848  1     -0.00001699
                               2     -0.00000169  3     -0.00000156
                               4      0.00285275
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96292596

     eff. pot. contribution     : -28656.67548373
     total double counting contribution                 : -14616.38981600

   Total contribution of atom  8 =-38002.90772208
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.72851029 p = -3455.13155210
                                d =  -921.53318255 f =   -36.29010508
       valence  contribution :  s =     0.07328880 p =     0.08520417
                                d =     1.35695907
                                ns     -0.00001524
     single particle energies  spin  up    
         core   contribution :  s = -7280.72851029 p = -3455.13155210
                                d =  -921.53318255 f =   -36.29010508
       valence  contribution :  s =     0.07328880 p =     0.08520417
                                d =     1.35695907
                                ns     -0.00001524
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23384.33582647
                                   band energy per atom :    3.0308735789

     coulomb  contribution :   0  14738.18639223  1     -0.00623244
                               2     -0.00107770  3     -0.00005860
                               4     -0.00008066
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.17894284

     ex.-cor. contribution :   0   -705.78099889  1     -0.00469879
                               2     -0.00125838  3      0.00002605
                               4      0.00185083
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78507917

     eff. pot. contribution     : -28650.83582111
     total double counting contribution                 : -14618.44195743

   Total contribution of atom  9 =-38002.77778390
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719093 p =     0.01716809
                                d =     0.00817416
                                ns     -0.00010169
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01719093 p =     0.01716809
                                d =     0.00817416
                                ns     -0.00010169
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08486297
                                   band energy per atom :    0.0848629706

     coulomb  contribution :   0      0.01452816  1     -0.00566379
                               2     -0.00133198  3     -0.00003155
                               4     -0.00007014
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00743070

     ex.-cor. contribution :   0     -0.05222736  1     -0.02310963
                               2     -0.00182550  3      0.00056677
                               4      0.00019768
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07639804

     eff. pot. contribution     :     -0.12193421
     total double counting contribution                 :     -0.19090155

   Total contribution of atom 10 =    -0.10603858
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008898 p =     0.00004622
                                d =     0.00001409
                                ns     -0.00000059
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00008898 p =     0.00004622
                                d =     0.00001409
                                ns     -0.00000059
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00029739
                                   band energy per atom :    0.0002973921

     coulomb  contribution :   0      0.00003966  1     -0.00000014
                               2     -0.00000014  3     -0.00000006
                               4     -0.00000022
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00003910

     ex.-cor. contribution :   0     -0.00001595  1     -0.00000956
                               2     -0.00000143  3      0.00000050
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002635

     eff. pot. contribution     :     -0.00048986
     total double counting contribution                 :     -0.00047711

   Total contribution of atom 11 =    -0.00017972
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003902 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00003902 p =     0.00000056
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00007907
                                   band energy per atom :    0.0000790727

     coulomb  contribution :   0      0.00000040  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000040

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

     eff. pot. contribution     :     -0.00000498
     total double counting contribution                 :     -0.00000463

   Total contribution of atom 12 =     0.00007445
   ----------------------------------------------------------------------
                                   sum of band energies :   16.8465753809
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40552584
                                eV  :         -3102359.21610348
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.571813 (Ry)
     E max =     0.571813 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  48             poles = 5
                       contour: N1 = 7, N2 =  29, N3 = 7
 
===============================================================================
