# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609223920
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 12,#of points= 12
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.75686900451     
 Born           1  5.141815878620193E-002
 Born           2  7.153339917771128E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941978005E-002
 Born           2  7.144542637184338E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189049E-002
 Born           2  7.130705504522437E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483959E-002
 Born           2  7.114622972720196E-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   1304.75686900451     
 Born           1  5.141815878620193E-002
 Born           2  7.153339917771128E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941978005E-002
 Born           2  7.144542637184338E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189049E-002
 Born           2  7.130705504522437E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483959E-002
 Born           2  7.114622972720196E-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   1305.36042230127     
 Born           1  5.238378284777516E-002
 Born           2  7.561372892355754E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729927585E-002
 Born           2  7.552610368264870E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413164215E-002
 Born           2  7.538845979307257E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192947E-002
 Born           2  7.522878658631101E-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   1305.36042230127     
 Born           1  5.238378284777516E-002
 Born           2  7.561372892355754E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729927585E-002
 Born           2  7.552610368264870E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413164215E-002
 Born           2  7.538845979307257E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192947E-002
 Born           2  7.522878658631101E-005
 atom:            3
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
Task 1 treats points 5 to 8,#of points= 4
Task 2 treats points 9 to 12,#of points= 4
Task 3 treats points 13 to 16,#of points= 4
Task 4 treats points 17 to 20,#of points= 4
Task 5 treats points 21 to 24,#of points= 4
Task 6 treats points 25 to 28,#of points= 4
Task 7 treats points 29 to 32,#of points= 4
Task 8 treats points 33 to 36,#of points= 4
Task 9 treats points 37 to 40,#of points= 4
Task 10 treats points 41 to 44,#of points= 4
Task 11 treats points 45 to 48,#of points= 4
 ==========================================
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.20774079086     
 Born           1   2.84993622114967     
 Born           2  8.418137176043813E-002
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967127     
 Born           2  8.418702150575129E-002
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729453     
 Born           2  8.422422536676254E-002
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629456504E-002
 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   1335.20774079086     
 Born           1   2.84993622114967     
 Born           2  8.418137176043813E-002
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967127     
 Born           2  8.418702150575129E-002
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729453     
 Born           2  8.422422536676254E-002
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629456504E-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   1642.97155580737     
 Born           1  0.645884907474625     
 Born           2  7.980984366559571E-003
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433637     
 Born           2  7.978653456594093E-003
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673514     
 Born           2  7.970797543740910E-003
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941213     
 Born           1  0.643995062603705     
 Born           2  7.954620824639675E-003
 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   1642.97155580737     
 Born           1  0.645884907474625     
 Born           2  7.980984366559571E-003
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433637     
 Born           2  7.978653456594093E-003
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673514     
 Born           2  7.970797543740910E-003
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941213     
 Born           1  0.643995062603705     
 Born           2  7.954620824639675E-003
 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   1659.01858624190     
 Born           1  6.980206660324120E-002
 Born           2  1.196766740015163E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756128     
 Born           1  6.978439261525271E-002
 Born           2  1.196336504183209E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068933304E-002
 Born           2  1.195002345014020E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974287319E-002
 Born           2  1.192347373651297E-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   1659.01858624190     
 Born           1  6.980206660324120E-002
 Born           2  1.196766740015163E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756128     
 Born           1  6.978439261525271E-002
 Born           2  1.196336504183209E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068933304E-002
 Born           2  1.195002345014020E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974287319E-002
 Born           2  1.192347373651297E-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   1659.59352595063     
 Born           1  7.252380316987320E-002
 Born           2  1.248614860890958E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775668     
 Born           1  7.250539826768036E-002
 Born           2  1.248162900264773E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988994707E-002
 Born           2  1.246764558448638E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222283041E-002
 Born           2  1.243984633574628E-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   1659.59352595063     
 Born           1  7.252380316987320E-002
 Born           2  1.248614860890958E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775668     
 Born           1  7.250539826768036E-002
 Born           2  1.248162900264773E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988994707E-002
 Born           2  1.246764558448638E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222283041E-002
 Born           2  1.243984633574628E-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   1659.59352595063     
 Born           1  7.252380316988223E-002
 Born           2  1.248614860810902E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775669     
 Born           1  7.250539826767603E-002
 Born           2  1.248162900220452E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988996218E-002
 Born           2  1.246764558494999E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222282677E-002
 Born           2  1.243984633603005E-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   1659.59352595063     
 Born           1  7.252380316988223E-002
 Born           2  1.248614860810902E-004
 CALCTMAT: IE=           2  ATOM:           7
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775669     
 Born           1  7.250539826767603E-002
 Born           2  1.248162900220452E-004
 CALCTMAT: IE=           3  ATOM:           7
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988996218E-002
 Born           2  1.246764558494999E-004
 CALCTMAT: IE=           4  ATOM:           7
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222282677E-002
 Born           2  1.243984633603005E-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   1659.01858624190     
 Born           1  6.980206660326868E-002
 Born           2  1.196766740049769E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756129     
 Born           1  6.978439261523323E-002
 Born           2  1.196336504209777E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068934740E-002
 Born           2  1.195002345159260E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974284584E-002
 Born           2  1.192347373779478E-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   1659.01858624190     
 Born           1  6.980206660326868E-002
 Born           2  1.196766740049769E-004
 CALCTMAT: IE=           2  ATOM:           8
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756129     
 Born           1  6.978439261523323E-002
 Born           2  1.196336504209777E-004
 CALCTMAT: IE=           3  ATOM:           8
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068934740E-002
 Born           2  1.195002345159260E-004
 CALCTMAT: IE=           4  ATOM:           8
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974284584E-002
 Born           2  1.192347373779478E-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   1642.97155580737     
 Born           1  0.645884907474648     
 Born           2  7.980984366600802E-003
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433677     
 Born           2  7.978653456604460E-003
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673547     
 Born           2  7.970797543753983E-003
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941214     
 Born           1  0.643995062603692     
 Born           2  7.954620824553437E-003
 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   1642.97155580737     
 Born           1  0.645884907474648     
 Born           2  7.980984366600802E-003
 CALCTMAT: IE=           2  ATOM:           9
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433677     
 Born           2  7.978653456604460E-003
 CALCTMAT: IE=           3  ATOM:           9
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673547     
 Born           2  7.970797543753983E-003
 CALCTMAT: IE=           4  ATOM:           9
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941214     
 Born           1  0.643995062603692     
 Born           2  7.954620824553437E-003
 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   1335.20774079086     
 Born           1   2.84993622114968     
 Born           2  8.418137176039388E-002
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967125     
 Born           2  8.418702150573339E-002
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729451     
 Born           2  8.422422536675274E-002
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629453105E-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   1335.20774079086     
 Born           1   2.84993622114968     
 Born           2  8.418137176039388E-002
 CALCTMAT: IE=           2  ATOM:          10
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967125     
 Born           2  8.418702150573339E-002
 CALCTMAT: IE=           3  ATOM:          10
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729451     
 Born           2  8.422422536675274E-002
 CALCTMAT: IE=           4  ATOM:          10
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629453105E-002
 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   1305.36042230127     
 Born           1  5.238378284778654E-002
 Born           2  7.561372891703193E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729929156E-002
 Born           2  7.552610368202689E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413165102E-002
 Born           2  7.538845979348691E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192186E-002
 Born           2  7.522878656895956E-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   1305.36042230127     
 Born           1  5.238378284778654E-002
 Born           2  7.561372891703193E-005
 CALCTMAT: IE=           2  ATOM:          11
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729929156E-002
 Born           2  7.552610368202689E-005
 CALCTMAT: IE=           3  ATOM:          11
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413165102E-002
 Born           2  7.538845979348691E-005
 CALCTMAT: IE=           4  ATOM:          11
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192186E-002
 Born           2  7.522878656895956E-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   1304.75686900450     
 Born           1  5.141815878619778E-002
 Born           2  7.153339917888737E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941977472E-002
 Born           2  7.144542637021420E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189226E-002
 Born           2  7.130705504724999E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483138E-002
 Born           2  7.114622973480372E-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   1304.75686900450     
 Born           1  5.141815878619778E-002
 Born           2  7.153339917888737E-005
 CALCTMAT: IE=           2  ATOM:          12
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941977472E-002
 Born           2  7.144542637021420E-005
 CALCTMAT: IE=           3  ATOM:          12
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189226E-002
 Born           2  7.130705504724999E-005
 CALCTMAT: IE=           4  ATOM:          12
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483138E-002
 Born           2  7.114622973480372E-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   1304.75686900451     
 Born           1  5.141815878620193E-002
 Born           2  7.153339917771128E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941978005E-002
 Born           2  7.144542637184338E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189049E-002
 Born           2  7.130705504522437E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483959E-002
 Born           2  7.114622972720196E-005
 atom           1
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.75686900451     
 Born           1  5.141815878620193E-002
 Born           2  7.153339917771128E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941978005E-002
 Born           2  7.144542637184338E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189049E-002
 Born           2  7.130705504522437E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483959E-002
 Born           2  7.114622972720196E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.36042230127     
 Born           1  5.238378284777516E-002
 Born           2  7.561372892355754E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729927585E-002
 Born           2  7.552610368264870E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413164215E-002
 Born           2  7.538845979307257E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192947E-002
 Born           2  7.522878658631101E-005
 atom           2
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.36042230127     
 Born           1  5.238378284777516E-002
 Born           2  7.561372892355754E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729927585E-002
 Born           2  7.552610368264870E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413164215E-002
 Born           2  7.538845979307257E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192947E-002
 Born           2  7.522878658631101E-005
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.20774079086     
 Born           1   2.84993622114967     
 Born           2  8.418137176043813E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967127     
 Born           2  8.418702150575129E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729453     
 Born           2  8.422422536676254E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629456504E-002
 atom           3
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.20774079086     
 Born           1   2.84993622114967     
 Born           2  8.418137176043813E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967127     
 Born           2  8.418702150575129E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729453     
 Born           2  8.422422536676254E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629456504E-002
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.97155580737     
 Born           1  0.645884907474625     
 Born           2  7.980984366559571E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433637     
 Born           2  7.978653456594093E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673514     
 Born           2  7.970797543740910E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941213     
 Born           1  0.643995062603705     
 Born           2  7.954620824639675E-003
 atom           4
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.97155580737     
 Born           1  0.645884907474625     
 Born           2  7.980984366559571E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433637     
 Born           2  7.978653456594093E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673514     
 Born           2  7.970797543740910E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941213     
 Born           1  0.643995062603705     
 Born           2  7.954620824639675E-003
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.01858624190     
 Born           1  6.980206660324120E-002
 Born           2  1.196766740015163E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756128     
 Born           1  6.978439261525271E-002
 Born           2  1.196336504183209E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068933304E-002
 Born           2  1.195002345014020E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974287319E-002
 Born           2  1.192347373651297E-004
 atom           5
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.01858624190     
 Born           1  6.980206660324120E-002
 Born           2  1.196766740015163E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756128     
 Born           1  6.978439261525271E-002
 Born           2  1.196336504183209E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068933304E-002
 Born           2  1.195002345014020E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974287319E-002
 Born           2  1.192347373651297E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.59352595063     
 Born           1  7.252380316987320E-002
 Born           2  1.248614860890958E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775668     
 Born           1  7.250539826768036E-002
 Born           2  1.248162900264773E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988994707E-002
 Born           2  1.246764558448638E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222283041E-002
 Born           2  1.243984633574628E-004
 atom           6
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.59352595063     
 Born           1  7.252380316987320E-002
 Born           2  1.248614860890958E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775668     
 Born           1  7.250539826768036E-002
 Born           2  1.248162900264773E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988994707E-002
 Born           2  1.246764558448638E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222283041E-002
 Born           2  1.243984633574628E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.59352595063     
 Born           1  7.252380316988223E-002
 Born           2  1.248614860810902E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775669     
 Born           1  7.250539826767603E-002
 Born           2  1.248162900220452E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988996218E-002
 Born           2  1.246764558494999E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222282677E-002
 Born           2  1.243984633603005E-004
 atom           7
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.59352595063     
 Born           1  7.252380316988223E-002
 Born           2  1.248614860810902E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1659.45599775669     
 Born           1  7.250539826767603E-002
 Born           2  1.248162900220452E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.84461210845     
 Born           1  7.244019988996218E-002
 Born           2  1.246764558494999E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1657.47205579335     
 Born           1  7.230353222282677E-002
 Born           2  1.243984633603005E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.01858624190     
 Born           1  6.980206660326868E-002
 Born           2  1.196766740049769E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756129     
 Born           1  6.978439261523323E-002
 Born           2  1.196336504209777E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068934740E-002
 Born           2  1.195002345159260E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974284584E-002
 Born           2  1.192347373779478E-004
 atom           8
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1659.01858624190     
 Born           1  6.980206660326868E-002
 Born           2  1.196766740049769E-004
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1658.88177756129     
 Born           1  6.978439261523323E-002
 Born           2  1.196336504209777E-004
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1658.27358643128     
 Born           1  6.972185068934740E-002
 Born           2  1.195002345159260E-004
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1656.90817739903     
 Born           1  6.959079974284584E-002
 Born           2  1.192347373779478E-004
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.97155580737     
 Born           1  0.645884907474648     
 Born           2  7.980984366600802E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433677     
 Born           2  7.978653456604460E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673547     
 Born           2  7.970797543753983E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941214     
 Born           1  0.643995062603692     
 Born           2  7.954620824553437E-003
 atom           9
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1642.97155580737     
 Born           1  0.645884907474648     
 Born           2  7.980984366600802E-003
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1642.85415605769     
 Born           1  0.645733847433677     
 Born           2  7.978653456604460E-003
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1642.33217130940     
 Born           1  0.645177564673547     
 Born           2  7.970797543753983E-003
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1641.15983941214     
 Born           1  0.643995062603692     
 Born           2  7.954620824553437E-003
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.20774079086     
 Born           1   2.84993622114968     
 Born           2  8.418137176039388E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967125     
 Born           2  8.418702150573339E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729451     
 Born           2  8.422422536675274E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629453105E-002
 atom          10
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1335.20774079086     
 Born           1   2.84993622114968     
 Born           2  8.418137176039388E-002
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1335.23232029989     
 Born           1   2.84990064967125     
 Born           2  8.418702150573339E-002
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1335.34183771616     
 Born           1   2.85016373729451     
 Born           2  8.422422536675274E-002
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1335.58919276372     
 Born           1   2.85100837551691     
 Born           2  8.431515629453105E-002
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.36042230127     
 Born           1  5.238378284778654E-002
 Born           2  7.561372891703193E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729929156E-002
 Born           2  7.552610368202689E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413165102E-002
 Born           2  7.538845979348691E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192186E-002
 Born           2  7.522878656895956E-005
 atom          11
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1305.36042230127     
 Born           1  5.238378284778654E-002
 Born           2  7.561372891703193E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1305.38763035354     
 Born           1  5.236785729929156E-002
 Born           2  7.552610368202689E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1305.50885538142     
 Born           1  5.234500413165102E-002
 Born           2  7.538845979348691E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.78262777521     
 Born           1  5.232216297192186E-002
 Born           2  7.522878656895956E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.75686900450     
 Born           1  5.141815878619778E-002
 Born           2  7.153339917888737E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941977472E-002
 Born           2  7.144542637021420E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189226E-002
 Born           2  7.130705504724999E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483138E-002
 Born           2  7.114622973480372E-005
 atom          12
 energy           1 (-0.500000000000000,3.037918170404823E-003)
 Born           0   1304.75686900450     
 Born           1  5.141815878619778E-002
 Born           2  7.153339917888737E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1304.78410639419     
 Born           1  5.140215941977472E-002
 Born           2  7.144542637021420E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1304.90546208387     
 Born           1  5.137915025189226E-002
 Born           2  7.130705504724999E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1305.17952925866     
 Born           1  5.135606019483138E-002
 Born           2  7.114622973480372E-005
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000005  0.00000005    0.0000
          p =  0.00000130  0.00000130    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  0.00000174  0.00000174    0.0000
                           0.00000347
   ===========================================
      2   s =  0.00012586  0.00012586    0.0000
          p =  0.00011573  0.00011573    0.0000
          d =  0.00003738  0.00003738    0.0000
          ns  -0.00000129 -0.00000129    0.0000
          ------------------------------------
          TOT  0.00027769  0.00027769    0.0000
                           0.00055537
   ===========================================
      3   s =  0.04545942  0.04545942    0.0000
          p =  0.04892759  0.04892759    0.0000
          d =  0.02530070  0.02530070    0.0000
          ns  -0.00044049 -0.00044049    0.0000
          ------------------------------------
          TOT  0.11924722  0.11924722    0.0000
                           0.23849443
   ===========================================
      4   s =  0.41457744  0.41457744    0.0000
          p =  0.30548081  0.30548081    0.0000
          d =  4.66712348  4.66712348    0.0000
          ns  -0.00212847 -0.00212847    0.0000
          ------------------------------------
          TOT  5.38505326  5.38505326    0.0000
                          10.77010652
   ===========================================
      5   s =  0.40953329  0.40953329    0.0000
          p =  0.39144796  0.39144796    0.0000
          d =  4.69722501  4.69722501    0.0000
          ns  -0.00311863 -0.00311863    0.0000
          ------------------------------------
          TOT  5.49508763  5.49508763    0.0000
                          10.99017526
   ===========================================
      6   s =  0.40933062  0.40933062    0.0000
          p =  0.39879059  0.39879059    0.0000
          d =  4.69316910  4.69316910    0.0000
          ns  -0.00312229 -0.00312229    0.0000
          ------------------------------------
          TOT  5.49816802  5.49816802    0.0000
                          10.99633604
   ===========================================
      7   s =  0.40933062  0.40933062    0.0000
          p =  0.39879059  0.39879059    0.0000
          d =  4.69316910  4.69316910    0.0000
          ns  -0.00312229 -0.00312229    0.0000
          ------------------------------------
          TOT  5.49816802  5.49816802    0.0000
                          10.99633604
   ===========================================
      8   s =  0.40953329  0.40953329    0.0000
          p =  0.39144796  0.39144796    0.0000
          d =  4.69722501  4.69722501    0.0000
          ns  -0.00311863 -0.00311863    0.0000
          ------------------------------------
          TOT  5.49508763  5.49508763    0.0000
                          10.99017526
   ===========================================
      9   s =  0.41457744  0.41457744    0.0000
          p =  0.30548081  0.30548081    0.0000
          d =  4.66712348  4.66712348    0.0000
          ns  -0.00212847 -0.00212847    0.0000
          ------------------------------------
          TOT  5.38505326  5.38505326    0.0000
                          10.77010652
   ===========================================
     10   s =  0.04545942  0.04545942    0.0000
          p =  0.04892759  0.04892759    0.0000
          d =  0.02530070  0.02530070    0.0000
          ns  -0.00044049 -0.00044049    0.0000
          ------------------------------------
          TOT  0.11924722  0.11924722    0.0000
                           0.23849443
   ===========================================
     11   s =  0.00012586  0.00012586    0.0000
          p =  0.00011573  0.00011573    0.0000
          d =  0.00003738  0.00003738    0.0000
          ns  -0.00000129 -0.00000129    0.0000
          ------------------------------------
          TOT  0.00027769  0.00027769    0.0000
                           0.00055537
   ===========================================
     12   s =  0.00000005  0.00000005    0.0000
          p =  0.00000130  0.00000130    0.0000
          d =  0.00000038  0.00000038    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  0.00000174  0.00000174    0.0000
                           0.00000347
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   65.9913421833851     
 
##############################################################################
                                 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 : 199 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 =  0.000555
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.238494
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.770107
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.990175
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 78.996336
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    7 charge in wigner seitz cell = 78.996336
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    8 charge in wigner seitz cell = 78.990175
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    9 charge in wigner seitz cell = 78.770107
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   10 charge in wigner seitz cell =  0.238494
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom   11 charge in wigner seitz cell =  0.000555
       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 199 charge neutrality in unit cell =    -0.008658
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.5486803035 Delta E_F =  -0.30338348E-03
                new E FERMI   0.5489836870  DOS(E_F) =     2.378128
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000003  1.589485D-01  3.174791D-06
                  2    0.000555  1.581074D-01  3.366325D-04
                  3    0.238494 -5.637955D-02  3.763644D-02
                  4   -0.229893  1.499209D-02  3.897883D-02
                  5   -0.009825 -1.887089D-01  1.285659D-03
                  6   -0.003664 -1.922345D-01  3.431953D-04
                  7   -0.003664 -1.922345D-01 -3.431953D-04
                  8   -0.009825 -1.887089D-01 -1.285659D-03
                  9   -0.229893  1.499209D-02 -3.897883D-02
                 10    0.238494 -5.637955D-02 -3.763644D-02
                 11    0.000555  1.581074D-01 -3.366325D-04
                 12    0.000003  1.589485D-01 -3.174791D-06
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
 in espcb:           1           0          13           7
 in espcb:           2           0          13           7
 in espcb:           3           0          13           7
 in espcb:           4           0          13           7
 in espcb:           5           0          13           7
 in espcb:           6           1          13           7
 in espcb:           7           1          13           7
 in espcb:           8           1          13           7
 in espcb:           9           1          13           7
 in espcb:          10           2          13           7
 in espcb:          11           2          13           7
 in espcb:          12           3          13           7
 in espcb:           1           0          14           7
 in espcb:           2           0          14           7
 in espcb:           3           0          14           7
 in espcb:           4           0          14           7
 in espcb:           5           0          14           7
 in espcb:           6           1          14           7
 in espcb:           7           1          14           7
 in espcb:           8           1          14           7
 in espcb:           9           1          14           7
 in espcb:          10           2          14           7
 in espcb:          11           2          14           7
 in espcb:          12           3          14           7
 in espcb:           1           0          15           8
 in espcb:           2           0          15           8
 in espcb:           3           0          15           8
 in espcb:           4           0          15           8
 in espcb:           5           0          15           8
 in espcb:           6           1          15           8
 in espcb:           7           1          15           8
 in espcb:           8           1          15           8
 in espcb:           9           1          15           8
 in espcb:          10           2          15           8
 in espcb:          11           2          15           8
 in espcb:          12           3          15           8
 in espcb:           1           0          16           8
 in espcb:           2           0          16           8
 in espcb:           3           0          16           8
 in espcb:           4           0          16           8
 in espcb:           5           0          16           8
 in espcb:           6           1          16           8
 in espcb:           7           1          16           8
 in espcb:           8           1          16           8
 in espcb:           9           1          16           8
 in espcb:          10           2          16           8
 in espcb:          11           2          16           8
 in espcb:          12           3          16           8
 in espcb:           1           0          17           9
 in espcb:           2           0          17           9
 in espcb:           3           0          17           9
 in espcb:           4           0          17           9
 in espcb:           5           0          17           9
 in espcb:           6           1          17           9
 in espcb:           7           1          17           9
 in espcb:           8           1          17           9
 in espcb:           9           1          17           9
 in espcb:          10           2          17           9
 in espcb:          11           2          17           9
 in espcb:          12           3          17           9
 in espcb:           1           0          18           9
 in espcb:           2           0          18           9
 in espcb:           3           0          18           9
 in espcb:           4           0          18           9
 in espcb:           5           0          18           9
 in espcb:           6           1          18           9
 in espcb:           7           1          18           9
 in espcb:           8           1          18           9
 in espcb:           9           1          18           9
 in espcb:          10           2          18           9
 in espcb:          11           2          18           9
 in espcb:          12           3          18           9
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.   193.538134364  VAV INT.  -165.500480922  VMT ZERO     0.855131116
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.7239D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6945D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  5.6102D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.1219D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  2.6569D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.7861D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  2.0692D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.2100D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  1.8247D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.0598D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  1.8536D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.0418D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  7 :v+ + v- =  1.8536D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.0418D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  8 :v+ + v- =  1.8247D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.0598D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom  9 :v+ + v- =  2.0692D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.2100D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom 10 :v+ + v- =  2.6569D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.7861D-02  ,  v+ - v- =  0.0000D+00
      rms-error for atom 11 :v+ + v- =  5.6102D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.1219D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom 12 :v+ + v- =  5.7239D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.6945D-03  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION 199 average rms-error : v+ + v- =  3.8586D-02
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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 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           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           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
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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 =     0.00019796 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019796 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00039697
                                   band energy per atom :    0.0003969690

     coulomb  contribution :   0      0.00000102  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000102

     ex.-cor. contribution :   0     -0.00000016  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000016

     eff. pot. contribution     :     -0.00001197
     total double counting contribution                 :     -0.00001110

   Total contribution of atom  1 =     0.00038586
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025319 p =     0.00004833
                                d =     0.00001420
                                ns     -0.00000055
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025319 p =     0.00004833
                                d =     0.00001420
                                ns     -0.00000055
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00063035
                                   band energy per atom :    0.0006303505

     coulomb  contribution :   0      0.00004528  1     -0.00000016
                               2     -0.00000016  3     -0.00000006
                               4     -0.00000021
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004468

     ex.-cor. contribution :   0     -0.00001915  1     -0.00001062
                               2     -0.00000158  3      0.00000052
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00003074

     eff. pot. contribution     :     -0.00052087
     total double counting contribution                 :     -0.00050693

   Total contribution of atom  2 =     0.00012342
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01616531 p =     0.01571423
                                d =     0.00752209
                                ns     -0.00010800
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01616531 p =     0.01571423
                                d =     0.00752209
                                ns     -0.00010800
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.07858725
                                   band energy per atom :    0.0785872544

     coulomb  contribution :   0      0.01437905  1     -0.00560837
                               2     -0.00130704  3     -0.00002983
                               4     -0.00007880
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00735500

     ex.-cor. contribution :   0     -0.05168202  1     -0.02258182
                               2     -0.00175973  3      0.00056130
                               4      0.00022538
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07523688

     eff. pot. contribution     :     -0.12008161
     total double counting contribution                 :     -0.18796349

   Total contribution of atom  3 =    -0.10937624
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83185473 p = -3455.38076699
                                d =  -921.73432645 f =   -36.43401369
       valence  contribution :  s =     0.06476862 p =     0.07780404
                                d =     1.25007695
                                ns      0.00001785
     single particle energies  spin  up    
         core   contribution :  s = -7280.83185473 p = -3455.38076699
                                d =  -921.73432645 f =   -36.43401369
       valence  contribution :  s =     0.06476862 p =     0.07780404
                                d =     1.25007695
                                ns      0.00001785
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.97658881
                                   band energy per atom :    2.7853349240

     coulomb  contribution :   0  14738.57677978  1     -0.00623972
                               2     -0.00102255  3     -0.00005210
                               4     -0.00008355
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.56938187

     ex.-cor. contribution :   0   -705.78245951  1     -0.00456475
                               2     -0.00125691  3      0.00003069
                               4      0.00206945
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78618104

     eff. pot. contribution     : -28649.58029135
     total double counting contribution                 : -14616.79709051

   Total contribution of atom  4 =-38002.77367932
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.96049140 p = -3455.69784693
                                d =  -921.99188769 f =   -36.61901707
       valence  contribution :  s =     0.02750644 p =     0.08084492
                                d =     1.09746967
                                ns     -0.00005468
     single particle energies  spin  up    
         core   contribution :  s = -7280.96049140 p = -3455.69784693
                                d =  -921.99188769 f =   -36.61901707
       valence  contribution :  s =     0.02750644 p =     0.08084492
                                d =     1.09746967
                                ns     -0.00005468
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.12695348
                                   band energy per atom :    2.4115326896

     coulomb  contribution :   0  14746.60609946  1      0.00002226
                               2     -0.00000271  3      0.00000074
                               4     -0.00000355
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.60611620

     ex.-cor. contribution :   0   -705.96678755  1     -0.00001898
                               2     -0.00000191  3     -0.00000157
                               4      0.00313168
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96367833

     eff. pot. contribution     : -28655.42288838
     total double counting contribution                 : -14614.78045052

   Total contribution of atom  5 =-38002.90740401
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.97261412 p = -3455.72632259
                                d =  -922.01664742 f =   -36.63599410
       valence  contribution :  s =     0.02635316 p =     0.08435702
                                d =     1.08834886
                                ns     -0.00003325
     single particle energies  spin  up    
         core   contribution :  s = -7280.97261412 p = -3455.72632259
                                d =  -922.01664742 f =   -36.63599410
       valence  contribution :  s =     0.02635316 p =     0.08435702
                                d =     1.08834886
                                ns     -0.00003325
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.30510490
                                   band energy per atom :    2.3980515701

     coulomb  contribution :   0  14746.46356207  1     -0.00000003
                               2      0.00000121  3      0.00000000
                               4     -0.00002185
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.46354139

     ex.-cor. contribution :   0   -705.96737045  1     -0.00000042
                               2     -0.00000082  3     -0.00000002
                               4      0.00313964
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96423206

     eff. pot. contribution     : -28655.10543285
     total double counting contribution                 : -14614.60612352

   Total contribution of atom  6 =-38002.91122842
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.97261412 p = -3455.72632259
                                d =  -922.01664742 f =   -36.63599410
       valence  contribution :  s =     0.02635316 p =     0.08435702
                                d =     1.08834886
                                ns     -0.00003325
     single particle energies  spin  up    
         core   contribution :  s = -7280.97261412 p = -3455.72632259
                                d =  -922.01664742 f =   -36.63599410
       valence  contribution :  s =     0.02635316 p =     0.08435702
                                d =     1.08834886
                                ns     -0.00003325
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.30510490
                                   band energy per atom :    2.3980515701

     coulomb  contribution :   0  14746.46356207  1     -0.00000003
                               2      0.00000121  3      0.00000000
                               4     -0.00002185
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.46354139

     ex.-cor. contribution :   0   -705.96737045  1     -0.00000042
                               2     -0.00000082  3     -0.00000002
                               4      0.00313964
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96423206

     eff. pot. contribution     : -28655.10543285
     total double counting contribution                 : -14614.60612352

   Total contribution of atom  7 =-38002.91122842
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.96049140 p = -3455.69784693
                                d =  -921.99188769 f =   -36.61901707
       valence  contribution :  s =     0.02750644 p =     0.08084492
                                d =     1.09746967
                                ns     -0.00005468
     single particle energies  spin  up    
         core   contribution :  s = -7280.96049140 p = -3455.69784693
                                d =  -921.99188769 f =   -36.61901707
       valence  contribution :  s =     0.02750644 p =     0.08084492
                                d =     1.09746967
                                ns     -0.00005468
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23388.12695348
                                   band energy per atom :    2.4115326896

     coulomb  contribution :   0  14746.60609946  1      0.00002226
                               2     -0.00000271  3      0.00000074
                               4     -0.00000355
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.60611620

     ex.-cor. contribution :   0   -705.96678755  1     -0.00001898
                               2     -0.00000191  3     -0.00000157
                               4      0.00313168
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96367833

     eff. pot. contribution     : -28655.42288838
     total double counting contribution                 : -14614.78045052

   Total contribution of atom  8 =-38002.90740401
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.83185473 p = -3455.38076699
                                d =  -921.73432645 f =   -36.43401369
       valence  contribution :  s =     0.06476862 p =     0.07780404
                                d =     1.25007695
                                ns      0.00001785
     single particle energies  spin  up    
         core   contribution :  s = -7280.83185473 p = -3455.38076699
                                d =  -921.73432645 f =   -36.43401369
       valence  contribution :  s =     0.06476862 p =     0.07780404
                                d =     1.25007695
                                ns      0.00001785
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.97658881
                                   band energy per atom :    2.7853349240

     coulomb  contribution :   0  14738.57677978  1     -0.00623972
                               2     -0.00102255  3     -0.00005210
                               4     -0.00008355
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.56938187

     ex.-cor. contribution :   0   -705.78245951  1     -0.00456475
                               2     -0.00125691  3      0.00003069
                               4      0.00206945
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.78618104

     eff. pot. contribution     : -28649.58029135
     total double counting contribution                 : -14616.79709051

   Total contribution of atom  9 =-38002.77367932
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01616531 p =     0.01571423
                                d =     0.00752209
                                ns     -0.00010800
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01616531 p =     0.01571423
                                d =     0.00752209
                                ns     -0.00010800
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.07858725
                                   band energy per atom :    0.0785872544

     coulomb  contribution :   0      0.01437905  1     -0.00560837
                               2     -0.00130704  3     -0.00002983
                               4     -0.00007880
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00735500

     ex.-cor. contribution :   0     -0.05168202  1     -0.02258182
                               2     -0.00175973  3      0.00056130
                               4      0.00022538
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07523688

     eff. pot. contribution     :     -0.12008161
     total double counting contribution                 :     -0.18796349

   Total contribution of atom 10 =    -0.10937624
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025319 p =     0.00004833
                                d =     0.00001420
                                ns     -0.00000055
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00025319 p =     0.00004833
                                d =     0.00001420
                                ns     -0.00000055
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00063035
                                   band energy per atom :    0.0006303505

     coulomb  contribution :   0      0.00004528  1     -0.00000016
                               2     -0.00000016  3     -0.00000006
                               4     -0.00000021
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00004468

     ex.-cor. contribution :   0     -0.00001915  1     -0.00001062
                               2     -0.00000158  3      0.00000052
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00003074

     eff. pot. contribution     :     -0.00052087
     total double counting contribution                 :     -0.00050693

   Total contribution of atom 11 =     0.00012342
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019796 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00019796 p =     0.00000057
                                d =    -0.00000004
                                ns     -0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.00039697
                                   band energy per atom :    0.0003969690

     coulomb  contribution :   0      0.00000102  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00000000
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000102

     ex.-cor. contribution :   0     -0.00000016  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000016

     eff. pot. contribution     :     -0.00001197
     total double counting contribution                 :     -0.00001110

   Total contribution of atom 12 =     0.00038586
   ----------------------------------------------------------------------
                                   sum of band energies :   15.3490675154
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -228017.40235739
                                eV  :         -3102359.17299415
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.548984 (Ry)
     E max =     0.548984 (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
 
===============================================================================
