# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 12, #of points= 2
Task 6 treats points 13 to 14, #of points= 2
Task 7 treats points 15 to 16, #of points= 2
Task 8 treats points 17 to 17, #of points= 1
Task 9 treats points 18 to 18, #of points= 1
Task 10 treats points 19 to 19, #of points= 1
Task 11 treats points 20 to 20, #of points= 1
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 24, #of points= 24
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,4.395324614552068E-002)
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.194998210530480)
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.346043174915440)
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.493019213214972,0.389996421060960)
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.463787628876376,0.389996421060960)
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.413475644905471,0.389996421060960)
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.345802458634684,0.389996421060960)
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.265785521252219,0.389996421060960)
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.179358909898172,0.389996421060960)
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-9.293229854412542E-002,0.389996421060960)
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-1.291536116166092E-002,0.389996421060960)
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (5.475782510912672E-002,0.389996421060960)
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.105069809080031,0.389996421060960)
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.134301393418628,0.389996421060960)
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.172436321678514,0.389996421060960)
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.279296402440545,0.389996421060960)
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.383833934774899,0.389996421060960)
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.407295858203656,0.362139533842320)
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.407295858203656,0.306425759405040)
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.407295858203656,0.250711984967760)
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.407295858203656,0.194998210530480)
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.407295858203656,0.139284436093200)
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.407295858203656,8.357066165592009E-002)
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.407295858203656,2.785688721864003E-002)
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.500000000000000,4.395324614552068E-002)
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.500000000000000,0.194998210530480)
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.500000000000000,0.346043174915440)
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.493019213214972,0.389996421060960)
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.463787628876376,0.389996421060960)
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.413475644905471,0.389996421060960)
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.345802458634684,0.389996421060960)
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.265785521252219,0.389996421060960)
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.179358909898172,0.389996421060960)
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-9.293229854412542E-002,0.389996421060960)
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-1.291536116166092E-002,0.389996421060960)
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (5.475782510912672E-002,0.389996421060960)
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (0.105069809080031,0.389996421060960)
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (0.134301393418628,0.389996421060960)
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (0.172436321678514,0.389996421060960)
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (0.279296402440545,0.389996421060960)
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (0.383833934774899,0.389996421060960)
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (0.407295858203656,0.362139533842320)
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (0.407295858203656,0.306425759405040)
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (0.407295858203656,0.250711984967760)
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (0.407295858203656,0.194998210530480)
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (0.407295858203656,0.139284436093200)
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (0.407295858203656,8.357066165592009E-002)
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (0.407295858203656,2.785688721864003E-002)
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.04395325
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.19499821
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.34604317
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.49301921    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    5   -0.46378763    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    6   -0.41347564    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    7   -0.34580246    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    8   -0.26578552    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:    9   -0.17935891    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   10   -0.09293230    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   11   -0.01291536    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   12    0.05475783    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   13    0.10506981    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   14    0.13430139    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   15    0.17243632    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   16    0.27929640    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   17    0.38383393    0.38999642
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   18    0.40729586    0.36213953
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   19    0.40729586    0.30642576
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   20    0.40729586    0.25071198
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   21    0.40729586    0.19499821
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   22    0.40729586    0.13928444
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   23    0.40729586    0.08357066
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
TBREF: GREF for energy:   24    0.40729586    0.02785689
 tbref NCLS loop:          17          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 11, #of points= 1
Task 6 treats points 12 to 12, #of points= 1
Task 7 treats points 13 to 13, #of points= 1
Task 8 treats points 14 to 14, #of points= 1
Task 9 treats points 15 to 15, #of points= 1
Task 10 treats points 16 to 16, #of points= 1
Task 11 treats points 17 to 17, #of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)               
===============================================================================

 ************ IE =   1 ENERGY =  -0.500000   0.043953 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   2 ENERGY =  -0.500000   0.194998 KMESH =   3
 kkrmat k loop:           6          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 4, #of points= 1
Task 4 treats points 5 to 5, #of points= 1
Task 5 treats points 6 to 6, #of points= 1
Task 6 treats points 7 to 6, #of points= 0
Task 7 treats points 7 to 6, #of points= 0
Task 8 treats points 7 to 6, #of points= 0
Task 9 treats points 7 to 6, #of points= 0
Task 10 treats points 7 to 6, #of points= 0
Task 11 treats points 7 to 6, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   3 ENERGY =  -0.500000   0.346043 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   4 ENERGY =  -0.493019   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   5 ENERGY =  -0.463788   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   6 ENERGY =  -0.413476   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   7 ENERGY =  -0.345802   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   8 ENERGY =  -0.265786   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =   9 ENERGY =  -0.179359   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  10 ENERGY =  -0.092932   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  11 ENERGY =  -0.012915   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  12 ENERGY =   0.054758   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  13 ENERGY =   0.105070   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  14 ENERGY =   0.134301   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  15 ENERGY =   0.172436   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  16 ENERGY =   0.279296   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  17 ENERGY =   0.383834   0.389996 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  18 ENERGY =   0.407296   0.362140 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  19 ENERGY =   0.407296   0.306426 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  20 ENERGY =   0.407296   0.250712 KMESH =   4
 kkrmat k loop:           3          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 3, #of points= 0
Task 4 treats points 4 to 3, #of points= 0
Task 5 treats points 4 to 3, #of points= 0
Task 6 treats points 4 to 3, #of points= 0
Task 7 treats points 4 to 3, #of points= 0
Task 8 treats points 4 to 3, #of points= 0
Task 9 treats points 4 to 3, #of points= 0
Task 10 treats points 4 to 3, #of points= 0
Task 11 treats points 4 to 3, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  21 ENERGY =   0.407296   0.194998 KMESH =   3
 kkrmat k loop:           6          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 4, #of points= 1
Task 4 treats points 5 to 5, #of points= 1
Task 5 treats points 6 to 6, #of points= 1
Task 6 treats points 7 to 6, #of points= 0
Task 7 treats points 7 to 6, #of points= 0
Task 8 treats points 7 to 6, #of points= 0
Task 9 treats points 7 to 6, #of points= 0
Task 10 treats points 7 to 6, #of points= 0
Task 11 treats points 7 to 6, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  22 ENERGY =   0.407296   0.139284 KMESH =   3
 kkrmat k loop:           6          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 4, #of points= 1
Task 4 treats points 5 to 5, #of points= 1
Task 5 treats points 6 to 6, #of points= 1
Task 6 treats points 7 to 6, #of points= 0
Task 7 treats points 7 to 6, #of points= 0
Task 8 treats points 7 to 6, #of points= 0
Task 9 treats points 7 to 6, #of points= 0
Task 10 treats points 7 to 6, #of points= 0
Task 11 treats points 7 to 6, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  23 ENERGY =   0.407296   0.083571 KMESH =   2
 kkrmat k loop:          10          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1, #of points= 1
Task 1 treats points 2 to 2, #of points= 1
Task 2 treats points 3 to 3, #of points= 1
Task 3 treats points 4 to 4, #of points= 1
Task 4 treats points 5 to 5, #of points= 1
Task 5 treats points 6 to 6, #of points= 1
Task 6 treats points 7 to 7, #of points= 1
Task 7 treats points 8 to 8, #of points= 1
Task 8 treats points 9 to 9, #of points= 1
Task 9 treats points 10 to 10, #of points= 1
Task 10 treats points 11 to 10, #of points= 0
Task 11 treats points 11 to 10, #of points= 0
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 || 
 ************ IE =  24 ENERGY =   0.407296   0.027857 KMESH =   1
 kkrmat k loop:          21          12
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 12, #of points= 2
Task 6 treats points 13 to 14, #of points= 2
Task 7 treats points 15 to 16, #of points= 2
Task 8 treats points 17 to 18, #of points= 2
Task 9 treats points 19 to 19, #of points= 1
Task 10 treats points 20 to 20, #of points= 1
Task 11 treats points 21 to 21, #of points= 1
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||| 
===============================================================================
                              < KKR1b finished >
===============================================================================

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 2, #of points= 2
Task 1 treats points 3 to 4, #of points= 2
Task 2 treats points 5 to 6, #of points= 2
Task 3 treats points 7 to 8, #of points= 2
Task 4 treats points 9 to 10, #of points= 2
Task 5 treats points 11 to 12, #of points= 2
Task 6 treats points 13 to 14, #of points= 2
Task 7 treats points 15 to 16, #of points= 2
Task 8 treats points 17 to 17, #of points= 1
Task 9 treats points 18 to 18, #of points= 1
Task 10 treats points 19 to 19, #of points= 1
Task 11 treats points 20 to 20, #of points= 1
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,4.395324614552068E-002)
 energy           2 (-0.500000000000000,0.194998210530480)
 energy           3 (-0.500000000000000,0.346043174915440)
 energy           4 (-0.493019213214972,0.389996421060960)
 energy           5 (-0.463787628876376,0.389996421060960)
 energy           6 (-0.413475644905471,0.389996421060960)
 energy           7 (-0.345802458634684,0.389996421060960)
 energy           8 (-0.265785521252219,0.389996421060960)
 energy           9 (-0.179358909898172,0.389996421060960)
 energy          10 (-9.293229854412542E-002,0.389996421060960)
 energy          11 (-1.291536116166092E-002,0.389996421060960)
 energy          12 (5.475782510912672E-002,0.389996421060960)
 energy          13 (0.105069809080031,0.389996421060960)
 energy          14 (0.134301393418628,0.389996421060960)
 energy          15 (0.172436321678514,0.389996421060960)
 energy          16 (0.279296402440545,0.389996421060960)
 energy          17 (0.383833934774899,0.389996421060960)
 energy          18 (0.407295858203656,0.362139533842320)
 energy          19 (0.407295858203656,0.306425759405040)
 energy          20 (0.407295858203656,0.250711984967760)
 energy          21 (0.407295858203656,0.194998210530480)
 energy          22 (0.407295858203656,0.139284436093200)
 energy          23 (0.407295858203656,8.357066165592009E-002)
 energy          24 (0.407295858203656,2.785688721864003E-002)
 atom           2
 energy           1 (-0.500000000000000,4.395324614552068E-002)
 energy           2 (-0.500000000000000,0.194998210530480)
 energy           3 (-0.500000000000000,0.346043174915440)
 energy           4 (-0.493019213214972,0.389996421060960)
 energy           5 (-0.463787628876376,0.389996421060960)
 energy           6 (-0.413475644905471,0.389996421060960)
 energy           7 (-0.345802458634684,0.389996421060960)
 energy           8 (-0.265785521252219,0.389996421060960)
 energy           9 (-0.179358909898172,0.389996421060960)
 energy          10 (-9.293229854412542E-002,0.389996421060960)
 energy          11 (-1.291536116166092E-002,0.389996421060960)
 energy          12 (5.475782510912672E-002,0.389996421060960)
 energy          13 (0.105069809080031,0.389996421060960)
 energy          14 (0.134301393418628,0.389996421060960)
 energy          15 (0.172436321678514,0.389996421060960)
 energy          16 (0.279296402440545,0.389996421060960)
 energy          17 (0.383833934774899,0.389996421060960)
 energy          18 (0.407295858203656,0.362139533842320)
 energy          19 (0.407295858203656,0.306425759405040)
 energy          20 (0.407295858203656,0.250711984967760)
 energy          21 (0.407295858203656,0.194998210530480)
 energy          22 (0.407295858203656,0.139284436093200)
 energy          23 (0.407295858203656,8.357066165592009E-002)
 energy          24 (0.407295858203656,2.785688721864003E-002)
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne         
   ========================== 
      1   s =  0.00000665
          p = -0.00001222
          d =  0.00001310
          ns   0.00000000
          ------------------- 
          TOT  0.00000752
   ========================== 
      2   s =  0.00003578
          p =  0.00005402
          d =  0.00006965
          ns   0.00000000
          ------------------- 
          TOT  0.00015945
   ========================== 
      3   s =  0.06400547
          p =  0.10193591
          d =  0.07872667
          ns   0.00000000
          ------------------- 
          TOT  0.24466806
   ========================== 
      4   s =  0.19487761
          p =  0.29254219
          d =  2.77340171
          ns   0.00000000
          ------------------- 
          TOT  3.26082150
   ========================== 
      5   s =  0.40424803
          p =  0.62883593
          d =  0.58205369
          ns   0.00000000
          ------------------- 
          TOT  1.61513765
   ========================== 
      6   s =  0.33958296
          p =  1.20413700
          d =  0.75022914
          ns   0.00000000
          ------------------- 
          TOT  2.29394910
   ========================== 
      7   s =  0.11140430
          p =  1.14062744
          d =  1.25796732
          ns   0.00000000
          ------------------- 
          TOT  2.50999906
   ========================== 
      8   s =  0.11429712
          p =  1.18637007
          d =  1.26888911
          ns   0.00000000
          ------------------- 
          TOT  2.56955630
   ========================== 
      9   s =  0.30610572
          p =  1.11321054
          d =  0.74068042
          ns   0.00000000
          ------------------- 
          TOT  2.15999668
   ========================== 
     10   s =  0.13458243
          p =  0.71315062
          d =  1.59882499
          ns   0.00000000
          ------------------- 
          TOT  2.44655804
   ========================== 
     11   s =  0.27204227
          p =  2.18245408
          d =  0.61136269
          ns   0.00000000
          ------------------- 
          TOT  3.06585904
   ========================== 
     12   s =  0.03707303
          p =  0.06853129
          d =  0.11126328
          ns   0.00000000
          ------------------- 
          TOT  0.21686760
   ========================== 
     13   s =  0.00020089
          p =  2.70650088
          d =  0.00042046
          ns   0.00000000
          ------------------- 
          TOT  2.70712224
   ========================== 
     14   s =  0.00023370
          p =  0.00007887
          d =  0.00013895
          ns   0.00000000
          ------------------- 
          TOT  0.00045153
   ========================== 
     15   s =  0.00000503
          p = -0.00001081
          d =  0.00001560
          ns   0.00000000
          ------------------- 
          TOT  0.00000981
   ========================== 
     16   s =  0.00000239
          p = -0.00000427
          d =  0.00000651
          ns   0.00000000
          ------------------- 
          TOT  0.00000462
   ========================== 
     17   s =  0.00000306
          p = -0.00000750
          d =  0.00000982
          ns   0.00000000
          ------------------- 
          TOT  0.00000538
   ========================== 
     18   s =  0.00000529
          p = -0.00000963
          d =  0.00001534
          ns   0.00000000
          ------------------- 
          TOT  0.00001100
   ========================== 
     19   s =  0.00000422
          p = -0.00000816
          d =  0.00001098
          ns   0.00000000
          ------------------- 
          TOT  0.00000704
   ========================== 
     20   s =  0.00000407
          p = -0.00000535
          d =  0.00001046
          ns   0.00000000
          ------------------- 
          TOT  0.00000918
 
############################################
 
 Sum of valence charges of atoms (local summation)   23.0912008057999     
 
##############################################################################
                                 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   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =    68.000000
    nuclear charge   78.000000         core charge =          NaN
    nuclear charge   78.000000         core charge =          NaN
    nuclear charge   78.000000         core charge =          NaN
    nuclear charge   27.000000         core charge =          NaN
    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    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   3 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz sphere =  0.000008
  =============================================================================
  Atom    2 charge in wigner seitz sphere =  0.000159
  =============================================================================
  Atom    3 charge in wigner seitz sphere =  0.244668
  =============================================================================
  Atom    4 charge in wigner seitz sphere = 71.260822
  =============================================================================
  Atom    5 charge in wigner seitz sphere = 69.615138
  =============================================================================
  Atom    6 charge in wigner seitz sphere = 70.293949
  =============================================================================
  Atom    7 charge in wigner seitz sphere = 70.509999
  =============================================================================
  Atom    8 charge in wigner seitz sphere = 70.569556
  =============================================================================
  Atom    9 charge in wigner seitz sphere = 70.159997
  =============================================================================
  Atom   10 charge in wigner seitz sphere = 70.446558
  =============================================================================
  Atom   11 charge in wigner seitz sphere = 71.065859
  =============================================================================
  Atom   12 charge in wigner seitz sphere = 68.216868
  =============================================================================
  Atom   13 charge in wigner seitz sphere =       NaN
  =============================================================================
  Atom   14 charge in wigner seitz sphere =       NaN
  =============================================================================
  Atom   15 charge in wigner seitz sphere =       NaN
  =============================================================================
  Atom   16 charge in wigner seitz sphere =       NaN
  =============================================================================
  Atom   17 charge in wigner seitz sphere =  0.000005
  =============================================================================
  Atom   18 charge in wigner seitz sphere =  0.000011
  =============================================================================
  Atom   19 charge in wigner seitz sphere =  0.000007
  =============================================================================
  Atom   20 charge in wigner seitz sphere =  0.000009
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =          NaN
 
                old E Fermi   0.4072958582 Delta E_F =   0.50000000E-01
                new E FERMI   0.3572958582  DOS(E_F) =     4.577112
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000008           NaN           NaN
                  2    0.000159           NaN           NaN
                  3    0.244668           NaN           NaN
                  4   -6.739178           NaN           NaN
                  5   -8.384862           NaN           NaN
                  6   -7.706051           NaN           NaN
                  7   -7.490001           NaN           NaN
                  8   -7.430444           NaN           NaN
                  9   -7.840003           NaN           NaN
                 10   -7.553442           NaN           NaN
                 11   -6.934141           NaN           NaN
                 12   -9.783132           NaN           NaN
                 13         NaN           NaN           NaN
                 14         NaN           NaN           NaN
                 15         NaN           NaN           NaN
                 16         NaN           NaN           NaN
                 17    0.000005           NaN           NaN
                 18    0.000011           NaN           NaN
                 19    0.000007           NaN           NaN
                 20    0.000009           NaN           NaN
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           4           4
 in espcb:           2           0           4           4
 in espcb:           3           0           4           4
 in espcb:           4           0           4           4
 in espcb:           5           0           4           4
 in espcb:           6           1           4           4
 in espcb:           7           1           4           4
 in espcb:           8           1           4           4
 in espcb:           9           1           4           4
 in espcb:          10           2           4           4
 in espcb:          11           2           4           4
 in espcb:          12           3           4           4
 in espcb:           1           0           5           5
 in espcb:           2           0           5           5
 in espcb:           3           0           5           5
 in espcb:           4           0           5           5
 in espcb:           5           0           5           5
 in espcb:           6           1           5           5
 in espcb:           7           1           5           5
 in espcb:           8           1           5           5
 in espcb:           9           1           5           5
 in espcb:          10           2           5           5
 in espcb:          11           2           5           5
 in espcb:          12           3           5           5
 in espcb:           1           0           6           6
 in espcb:           2           0           6           6
 in espcb:           3           0           6           6
 in espcb:           4           0           6           6
 in espcb:           5           0           6           6
 in espcb:           6           1           6           6
 in espcb:           7           1           6           6
 in espcb:           8           1           6           6
 in espcb:           9           1           6           6
 in espcb:          10           2           6           6
 in espcb:          11           2           6           6
 in espcb:          12           3           6           6
 in espcb:           1           0           7           7
 in espcb:           2           0           7           7
 in espcb:           3           0           7           7
 in espcb:           4           0           7           7
 in espcb:           5           0           7           7
 in espcb:           6           1           7           7
 in espcb:           7           1           7           7
 in espcb:           8           1           7           7
 in espcb:           9           1           7           7
 in espcb:          10           2           7           7
 in espcb:          11           2           7           7
 in espcb:          12           3           7           7
 in espcb:           1           0           8           8
 in espcb:           2           0           8           8
 in espcb:           3           0           8           8
 in espcb:           4           0           8           8
 in espcb:           5           0           8           8
 in espcb:           6           1           8           8
 in espcb:           7           1           8           8
 in espcb:           8           1           8           8
 in espcb:           9           1           8           8
 in espcb:          10           2           8           8
 in espcb:          11           2           8           8
 in espcb:          12           3           8           8
 in espcb:           1           0           9           9
 in espcb:           2           0           9           9
 in espcb:           3           0           9           9
 in espcb:           4           0           9           9
 in espcb:           5           0           9           9
 in espcb:           6           1           9           9
 in espcb:           7           1           9           9
 in espcb:           8           1           9           9
 in espcb:           9           1           9           9
 in espcb:          10           2           9           9
 in espcb:          11           2           9           9
 in espcb:          12           3           9           9
 in espcb:           1           0          10          10
 in espcb:           2           0          10          10
 in espcb:           3           0          10          10
 in espcb:           4           0          10          10
 in espcb:           5           0          10          10
 in espcb:           6           1          10          10
 in espcb:           7           1          10          10
 in espcb:           8           1          10          10
 in espcb:           9           1          10          10
 in espcb:          10           2          10          10
 in espcb:          11           2          10          10
 in espcb:          12           3          10          10
 in espcb:           1           0          11          11
 in espcb:           2           0          11          11
 in espcb:           3           0          11          11
 in espcb:           4           0          11          11
 in espcb:           5           0          11          11
 in espcb:           6           1          11          11
 in espcb:           7           1          11          11
 in espcb:           8           1          11          11
 in espcb:           9           1          11          11
 in espcb:          10           2          11          11
 in espcb:          11           2          11          11
 in espcb:          12           3          11          11
 in espcb:           1           0          12          12
 in espcb:           2           0          12          12
 in espcb:           3           0          12          12
 in espcb:           4           0          12          12
 in espcb:           5           0          12          12
 in espcb:           6           1          12          12
 in espcb:           7           1          12          12
 in espcb:           8           1          12          12
 in espcb:           9           1          12          12
 in espcb:          10           2          12          12
 in espcb:          11           2          12          12
 in espcb:          12           3          12          12
 in espcb:           1           0          13          13
 in espcb:           2           0          13          13
 in espcb:           3           0          13          13
 in espcb:           4           0          13          13
 in espcb:           5           0          13          13
 in espcb:           6           1          13          13
 in espcb:           7           1          13          13
 in espcb:           8           1          13          13
 in espcb:           9           1          13          13
 in espcb:          10           2          13          13
 in espcb:          11           2          13          13
 in espcb:          12           3          13          13
 in espcb:           1           0          14          14
 in espcb:           2           0          14          14
 in espcb:           3           0          14          14
 in espcb:           4           0          14          14
 in espcb:           5           0          14          14
 in espcb:           6           1          14          14
 in espcb:           7           1          14          14
 in espcb:           8           1          14          14
 in espcb:           9           1          14          14
 in espcb:          10           2          14          14
 in espcb:          11           2          14          14
 in espcb:          12           3          14          14
 in espcb:           1           0          15          15
 in espcb:           2           0          15          15
 in espcb:           3           0          15          15
 in espcb:           4           0          15          15
 in espcb:           5           0          15          15
 in espcb:           6           1          15          15
 in espcb:           7           1          15          15
 in espcb:           8           1          15          15
 in espcb:           9           1          15          15
 in espcb:          10           2          15          15
 in espcb:          11           2          15          15
 in espcb:          12           3          15          15
 in espcb:           1           0          16          16
 in espcb:           2           0          16          16
 in espcb:           3           0          16          16
 in espcb:           4           1          16          16
 in espcb:           5           1          16          16
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 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.   386.876673522  VAV INT.             NaN  VMT ZERO     0.000000000
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =         NaN
      rms-error for atom  2 :v+ + v- =         NaN
      rms-error for atom  3 :v+ + v- =         NaN
      rms-error for atom  4 :v+ + v- =         NaN
      rms-error for atom  5 :v+ + v- =         NaN
      rms-error for atom  6 :v+ + v- =         NaN
      rms-error for atom  7 :v+ + v- =         NaN
      rms-error for atom  8 :v+ + v- =         NaN
      rms-error for atom  9 :v+ + v- =         NaN
      rms-error for atom 10 :v+ + v- =         NaN
      rms-error for atom 11 :v+ + v- =         NaN
      rms-error for atom 12 :v+ + v- =         NaN
      rms-error for atom 13 :v+ + v- =         NaN
      rms-error for atom 14 :v+ + v- =         NaN
      rms-error for atom 15 :v+ + v- =         NaN
      rms-error for atom 16 :v+ + v- =         NaN
      rms-error for atom 17 :v+ + v- =         NaN
      rms-error for atom 18 :v+ + v- =         NaN
      rms-error for atom 19 :v+ + v- =         NaN
      rms-error for atom 20 :v+ + v- =         NaN
-------------------------------------------------------------------------------

      ITERATION   3 average rms-error : v+ + v- =         NaN
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00002399
                                d =     0.00002743
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000011  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000001
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :      0.00000010

     eff. pot. contribution     :      0.00148185
     total double counting contribution                 :             NaN

   Total contribution of atom  1 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00001129
                                d =     0.00002917
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000028  1     -0.00000102
                               2     -0.00000065  3     -0.00000016
                               4      0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000155

     eff. pot. contribution     :      0.00129209
     total double counting contribution                 :             NaN

   Total contribution of atom  2 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =     0.00678911
                                d =    -0.00043975
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0     -0.05182450  1     -0.01744795
                               2     -0.00077681  3     -0.00002105
                               4     -0.00001550
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07008581

     eff. pot. contribution     :     -0.19793443
     total double counting contribution                 :             NaN

   Total contribution of atom  3 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14157.56301794 p = -6768.76443959
                                d = -1837.83352124 f =  -110.43349001
       valence  contribution :  s =            NaN p =    -0.03444903
                                d =    -0.16205130
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.77026108  1     -0.00281187
                               2     -0.00406133  3     -0.00010928
                               4     -0.00231551
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.77955907

     eff. pot. contribution     : -26827.15510820
     total double counting contribution                 :             NaN

   Total contribution of atom  4 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14184.79072999 p = -6834.10152207
                                d = -1892.28936540 f =  -148.54835100
       valence  contribution :  s =            NaN p =    -0.04399408
                                d =    -0.00671673
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -677.13494837  1     -0.00702754
                               2     -0.00120916  3     -0.00043610
                               4     -0.00069186
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -677.14431303

     eff. pot. contribution     : -26522.62429993
     total double counting contribution                 :             NaN

   Total contribution of atom  5 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14202.38436184 p = -6876.32344608
                                d = -1927.47679263 f =  -173.17909966
       valence  contribution :  s =            NaN p =    -0.07450604
                                d =    -0.03763819
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.26691935  1     -0.00083913
                               2     -0.00021054  3     -0.00012802
                               4     -0.00080059
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.26889763

     eff. pot. contribution     : -26467.89945716
     total double counting contribution                 :             NaN

   Total contribution of atom  6 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14210.29986951 p = -6895.31968446
                                d = -1943.30787080 f =  -184.26078603
       valence  contribution :  s =            NaN p =    -0.11458236
                                d =    -0.06994850
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.70595974  1     -0.00030492
                               2     -0.00030686  3     -0.00073305
                               4     -0.00060848
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.70791306

     eff. pot. contribution     : -26436.72042789
     total double counting contribution                 :             NaN

   Total contribution of atom  7 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14208.55877905 p = -6891.14293986
                                d = -1939.82554799 f =  -181.82344754
       valence  contribution :  s =            NaN p =    -0.11459668
                                d =    -0.09110654
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.73434219  1     -0.00004818
                               2     -0.00023348  3     -0.00069527
                               4     -0.00057429
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.73589341

     eff. pot. contribution     : -26451.62911883
     total double counting contribution                 :             NaN

   Total contribution of atom  8 =            NaN
   ----------------------------------------------------------------------
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14196.65659215 p = -6862.58053422
                                d = -1916.02099512 f =  -165.16069003
       valence  contribution :  s =            NaN p =    -0.00425649
                                d =    -0.03868341
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -677.96141915  1     -0.00462112
                               2     -0.00039685  3     -0.00012524
                               4     -0.00132187
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -677.96788422

     eff. pot. contribution     : -26491.15078523
     total double counting contribution                 :             NaN

   Total contribution of atom  9 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14174.87577019 p = -6810.32246003
                                d = -1872.45949585 f =  -134.67851695
       valence  contribution :  s =            NaN p =    -0.12759672
                                d =    -0.30212134
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.30120196  1     -0.00014315
                               2     -0.00637304  3     -0.00006676
                               4     -0.00650981
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.31429471

     eff. pot. contribution     : -26671.41546542
     total double counting contribution                 :             NaN

   Total contribution of atom 10 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14144.04172363 p = -6736.57463268
                                d = -1810.79386036 f =   -91.73034346
       valence  contribution :  s =            NaN p =    -0.16979086
                                d =     0.01760622
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -678.06744668  1     -0.01108713
                               2     -0.00495460  3     -0.00013191
                               4     -0.00129600
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -678.08491632

     eff. pot. contribution     : -26899.16744209
     total double counting contribution                 :             NaN

   Total contribution of atom 11 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14113.88545879 p = -6664.25989895
                                d = -1750.48338857 f =   -49.55717253
       valence  contribution :  s =            NaN p =    -0.00549838
                                d =    -0.00279816
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0   -674.61164460  1     -0.00668398
                               2     -0.00004264  3     -0.00022334
                               4     -0.00027673
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -674.61887129

     eff. pot. contribution     : -26851.20592928
     total double counting contribution                 :             NaN

   Total contribution of atom 12 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =-14085.70127660 p =            NaN
                                d = -1694.11424471 f =    -9.90357653
       valence  contribution :  s =            NaN p =     1.10482825
                                d =     0.00017365
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

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

     eff. pot. contribution     :             NaN
     total double counting contribution                 :             NaN

   Total contribution of atom 13 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  14
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =            NaN p =            NaN
                                d = -1624.44457327 f =            NaN
       valence  contribution :  s =            NaN p =    -0.00000201
                                d =     0.00009744
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

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

     eff. pot. contribution     :             NaN
     total double counting contribution                 :             NaN

   Total contribution of atom 14 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  15
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =            NaN p =            NaN
                                d = -1539.09942891 f =            NaN
       valence  contribution :  s =            NaN p =    -0.00002077
                                d =     0.00002402
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

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

     eff. pot. contribution     :             NaN
     total double counting contribution                 :             NaN

   Total contribution of atom 15 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  16
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =            NaN p =            NaN

       valence  contribution :  s =            NaN p =    -0.00001078
                                d =     0.00000878
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

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

     eff. pot. contribution     :             NaN
     total double counting contribution                 :             NaN

   Total contribution of atom 16 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  17
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00001869
                                d =     0.00001856
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000005  1      0.00000000
                               2     -0.00000001  3      0.00000000
                               4     -0.00000002
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :      0.00000002

     eff. pot. contribution     :      0.00109661
     total double counting contribution                 :             NaN

   Total contribution of atom 17 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  18
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00004822
                                d =     0.00008130
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000004  1      0.00000000
                               2     -0.00000003  3      0.00000000
                               4     -0.00000008
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000007

     eff. pot. contribution     :      0.00087766
     total double counting contribution                 :             NaN

   Total contribution of atom 18 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  19
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00004041
                                d =     0.00005604
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000004  1      0.00000000
                               2     -0.00000001  3      0.00000000
                               4     -0.00000004
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000002

     eff. pot. contribution     :      0.00089760
     total double counting contribution                 :             NaN

   Total contribution of atom 19 =            NaN
   ----------------------------------------------------------------------
   Total energies atom  20
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s =     0.00000000
       valence  contribution :  s =            NaN p =    -0.00003302
                                d =     0.00006049
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :             NaN
                                   band energy per atom :             NaN

     coulomb  contribution :   0             NaN  1             NaN
                               2             NaN  3             NaN
                               4             NaN
     --------------------------------------------------------------------
     tot. coulomb contribution :             NaN

     ex.-cor. contribution :   0      0.00000002  1      0.00000000
                               2     -0.00000002  3      0.00000000
                               4     -0.00000006
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000006

     eff. pot. contribution     :      0.00074536
     total double counting contribution                 :             NaN

   Total contribution of atom 20 =            NaN
   ----------------------------------------------------------------------
                                   sum of band energies :             NaN
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :                       NaN
                                eV  :                       NaN
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.357296 (Ry)
     E max =     0.357296 (Ry)        Temperature  =  1400.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
===============================================================================
