# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095642
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1009.5958063647488     
 Born           1   2.3095293244635728E-002
 Born           2   3.5564330002658995E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1009.5638053506475     
 Born           1   2.3091711560880763E-002
 Born           2   3.5555138801266732E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1009.4214268616101     
 Born           1   2.3079987611381095E-002
 Born           2   3.5529527088846912E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1009.1010900313935     
 Born           1   2.3056092707261167E-002
 Born           2   3.5480952672962930E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1008.6215721322616     
 Born           1   2.3021706673080674E-002
 Born           2   3.5413372089846159E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1008.1079596238292     
 Born           1   2.2985497410141737E-002
 Born           2   3.5343397476020071E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1007.7389172561388     
 Born           1   2.2959663201593931E-002
 Born           2   3.5293883603729893E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49829674596520945,0.11938665950845724)
 Born           0   1006.8771983931441     
 Born           1   2.2954322101835144E-002
 Born           2   3.5293055459708321E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49104685389567443,0.11938665950845724)
 Born           0   1003.6340381206495     
 Born           1   2.2960786654803736E-002
 Born           2   3.5345312632666047E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47808998154999216,0.11938665950845724)
 Born           0   997.89741444607023     
 Born           1   2.2974627428084194E-002
 Born           2   3.5443064453188466E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.45957001902093986,0.11938665950845724)
 Born           0   989.83217645765410     
 Born           1   2.2999688500103199E-002
 Born           2   3.5592868881093519E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43569644579696637,0.11938665950845724)
 Born           0   979.67418229699706     
 Born           1   2.3041647020810286E-002
 Born           2   3.5804484354135031E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.40673967263751637,0.11938665950845724)
 Born           0   967.72559473208980     
 Born           1   2.3108178173063425E-002
 Born           2   3.6091272107005335E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37302776231214124,0.11938665950845724)
 Born           0   954.35100224721350     
 Born           1   2.3209208414286055E-002
 Born           2   3.6470779741245924E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.33494267223203711,0.11938665950845724)
 Born           0   939.97433525283782     
 Born           1   2.3357296342149725E-002
 Born           2   3.6965592755010565E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.29291591596710742,0.11938665950845724)
 Born           0   925.07753703745323     
 Born           1   2.3568196454242060E-002
 Born           2   3.7604564239691185E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.24742367042995131,0.11938665950845724)
 Born           0   910.20222231620039     
 Born           1   2.3861685346718824E-002
 Born           2   3.8424582580178431E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.19898137919373668,0.11938665950845724)
 Born           0   895.95576451434943     
 Born           1   2.4262763468022638E-002
 Born           2   3.9473103855618319E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.14813791168995061,0.11938665950845724)
 Born           0   883.02326701328593     
 Born           1   2.4803387606625499E-002
 Born           2   4.0811765289592412E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20        (-9.54693439971894819E-002,0.11938665950845724)
 Born           0   872.18602641820792     
 Born           1   2.5524928231002546E-002
 Born           2   4.2521490381273919E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-4.15724315096162103E-002,0.11938665950845724)
 Born           0   864.34309354587856     
 Born           1   2.6481549249879194E-002
 Born           2   4.4709648720669226E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (1.29421526326258807E-002,0.11938665950845724)
 Born           0   860.51986710836502     
 Born           1   2.7744588580376869E-002
 Born           2   4.7520236661645812E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (6.74567367748679647E-002,0.11938665950845724)
 Born           0   861.82547276962191     
 Born           1   2.9407021616776156E-002
 Born           2   5.1146174438551644E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24              (0.12135364926244124,0.11938665950845724)
 Born           0   869.30273067340022     
 Born           1   3.1584329261967241E-002
 Born           2   5.5834363713775434E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.17402221695520237,0.11938665950845724)
 Born           0   883.53013406353273     
 Born           1   3.4404485253316762E-002
 Born           2   6.1870080472843859E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.22486568445898850,0.11938665950845724)
 Born           0   903.54792209426819     
 Born           1   3.7963267130005397E-002
 Born           2   6.9497731749799875E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.27330797569520304,0.11938665950845724)
 Born           0   924.29337110141148     
 Born           1   4.2183349514308972E-002
 Born           2   7.8653126248467092E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.31880022123235913,0.11938665950845724)
 Born           0   932.22625962644736     
 Born           1   4.6496948417152233E-002
 Born           2   8.8328844890114223E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.36082697749728887,0.11938665950845724)
 Born           0   904.07034774011743     
 Born           1   4.9513164435221621E-002
 Born           2   9.5835086881595796E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.39891206757739300,0.11938665950845724)
 Born           0   822.76702528303144     
 Born           1   4.9579532228739606E-002
 Born           2   9.7740370475670794E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.43262397790276808,0.11938665950845724)
 Born           0   703.48915068576139     
 Born           1   4.6545023504343287E-002
 Born           2   9.3364450709663841E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.46158075106221819,0.11938665950845724)
 Born           0   583.08289550508482     
 Born           1   4.2042438083352188E-002
 Born           2   8.5667685049969325E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.48545432428619162,0.11938665950845724)
 Born           0   486.22283598005032     
 Born           1   3.7712609958792262E-002
 Born           2   7.7890850422029687E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.50397428681524392,0.11938665950845724)
 Born           0   418.37534556067391     
 Born           1   3.4314903874088247E-002
 Born           2   7.1648042366467813E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.51693115916092613,0.11938665950845724)
 Born           0   376.02768378287260     
 Born           1   3.2014908707468773E-002
 Born           2   6.7370833072935302E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.52418105123046121,0.11938665950845724)
 Born           0   354.34124019503724     
 Born           1   3.0771409021054727E-002
 Born           2   6.5043603797599152E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.52924299277146336,0.11938665950845724)
 Born           0   340.07638159117874     
 Born           1   2.9924566720509770E-002
 Born           2   6.3453256842058679E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.54293308861799949,0.11938665950845724)
 Born           0   305.13175095743208     
 Born           1   2.7730138806948308E-002
 Born           2   5.9312839743951049E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.56502809935590703,0.11938665950845724)
 Born           0   259.72533061003003     
 Born           1   2.4501230255448449E-002
 Born           2   5.3173385103593262E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.59159968249828876,0.11938665950845724)
 Born           0   231.69997030274084     
 Born           1   2.1126239843118486E-002
 Born           2   4.6699910887515082E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.61769011079000513,0.11938665950845724)
 Born           0   225.39922520794136     
 Born           1   1.8305198506212067E-002
 Born           2   4.1245665611693450E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.63764771514243124,0.11938665950845724)
 Born           0   220.64760957095314     
 Born           1   1.6435101492146591E-002
 Born           2   3.7607549131132731E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.65715388180703393,0.11938665950845724)
 Born           0   216.06141156921618     
 Born           1   1.4816149287079963E-002
 Born           2   3.4442598401030624E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.63989016726525172,0.10744799355761152)
 Born           0   220.28401032322412     
 Born           1   1.6523919238966938E-002
 Born           2   3.7988223303290521E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.63989016726525172,8.35706616559200727E-002)
 Born           0   220.66204722945150     
 Born           1   1.7065333799852585E-002
 Born           2   3.9428334336859775E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.63989016726525172,5.96933297542286204E-002)
 Born           0   221.10099929443243     
 Born           1   1.7541895441328403E-002
 Born           2   4.0683511339208765E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.63989016726525172,3.58159978525371750E-002)
 Born           0   221.60212219096198     
 Born           1   1.7918897126668974E-002
 Born           2   4.1664699526121286E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.63989016726525172,1.19386659508457244E-002)
 Born           0   222.16668081690065     
 Born           1   1.8163682731581123E-002
 Born           2   4.2288832020647832E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
TBREF: GREF for energy:    2   -0.50000000    0.01542886
TBREF: GREF for energy:    3   -0.50000000    0.03546708
TBREF: GREF for energy:    4   -0.50000000    0.05969333
TBREF: GREF for energy:    5   -0.50000000    0.08391958
TBREF: GREF for energy:    6   -0.50000000    0.10395780
TBREF: GREF for energy:    7   -0.50000000    0.11634874
TBREF: GREF for energy:    8   -0.49829675    0.11938666
TBREF: GREF for energy:    9   -0.49104685    0.11938666
TBREF: GREF for energy:   10   -0.47808998    0.11938666
TBREF: GREF for energy:   11   -0.45957002    0.11938666
TBREF: GREF for energy:   12   -0.43569645    0.11938666
TBREF: GREF for energy:   13   -0.40673967    0.11938666
TBREF: GREF for energy:   14   -0.37302776    0.11938666
TBREF: GREF for energy:   15   -0.33494267    0.11938666
TBREF: GREF for energy:   16   -0.29291592    0.11938666
TBREF: GREF for energy:   17   -0.24742367    0.11938666
TBREF: GREF for energy:   18   -0.19898138    0.11938666
TBREF: GREF for energy:   19   -0.14813791    0.11938666
TBREF: GREF for energy:   20   -0.09546934    0.11938666
TBREF: GREF for energy:   21   -0.04157243    0.11938666
TBREF: GREF for energy:   22    0.01294215    0.11938666
TBREF: GREF for energy:   23    0.06745674    0.11938666
TBREF: GREF for energy:   24    0.12135365    0.11938666
TBREF: GREF for energy:   25    0.17402222    0.11938666
TBREF: GREF for energy:   26    0.22486568    0.11938666
TBREF: GREF for energy:   27    0.27330798    0.11938666
TBREF: GREF for energy:   28    0.31880022    0.11938666
TBREF: GREF for energy:   29    0.36082698    0.11938666
TBREF: GREF for energy:   30    0.39891207    0.11938666
TBREF: GREF for energy:   31    0.43262398    0.11938666
TBREF: GREF for energy:   32    0.46158075    0.11938666
TBREF: GREF for energy:   33    0.48545432    0.11938666
TBREF: GREF for energy:   34    0.50397429    0.11938666
TBREF: GREF for energy:   35    0.51693116    0.11938666
TBREF: GREF for energy:   36    0.52418105    0.11938666
TBREF: GREF for energy:   37    0.52924299    0.11938666
TBREF: GREF for energy:   38    0.54293309    0.11938666
TBREF: GREF for energy:   39    0.56502810    0.11938666
TBREF: GREF for energy:   40    0.59159968    0.11938666
TBREF: GREF for energy:   41    0.61769011    0.11938666
TBREF: GREF for energy:   42    0.63764772    0.11938666
TBREF: GREF for energy:   43    0.65715388    0.11938666
TBREF: GREF for energy:   44    0.63989017    0.10744799
TBREF: GREF for energy:   45    0.63989017    0.08357066
TBREF: GREF for energy:   46    0.63989017    0.05969333
TBREF: GREF for energy:   47    0.63989017    0.03581600
TBREF: GREF for energy:   48    0.63989017    0.01193867
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.500000   0.083920 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.500000   0.103958 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.500000   0.116349 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.498297   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491047   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.478090   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.459570   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.435696   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.406740   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.373028   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.334943   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.292916   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.247424   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.198981   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.148138   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.095469   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.041572   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =   0.012942   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.067457   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.121354   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.174022   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.224866   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.273308   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.318800   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.360827   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.398912   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.432624   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.461581   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.485454   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.503974   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.516931   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.524181   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.529243   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.542933   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.565028   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.591600   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.617690   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.637648   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.657154   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.639890   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.639890   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.639890   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.639890   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.639890   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1009.5958063647488     
 Born           1   2.3095293244635728E-002
 Born           2   3.5564330002658995E-005
 energy           2       (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1009.5638053506475     
 Born           1   2.3091711560880763E-002
 Born           2   3.5555138801266732E-005
 energy           3       (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1009.4214268616101     
 Born           1   2.3079987611381095E-002
 Born           2   3.5529527088846912E-005
 energy           4       (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1009.1010900313935     
 Born           1   2.3056092707261167E-002
 Born           2   3.5480952672962930E-005
 energy           5       (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1008.6215721322616     
 Born           1   2.3021706673080674E-002
 Born           2   3.5413372089846159E-005
 energy           6            (-0.50000000000000000,0.10395779533925738)
 Born           0   1008.1079596238292     
 Born           1   2.2985497410141737E-002
 Born           2   3.5343397476020071E-005
 energy           7            (-0.50000000000000000,0.11634874133805241)
 Born           0   1007.7389172561388     
 Born           1   2.2959663201593931E-002
 Born           2   3.5293883603729893E-005
 energy           8            (-0.49829674596520945,0.11938665950845724)
 Born           0   1006.8771983931441     
 Born           1   2.2954322101835144E-002
 Born           2   3.5293055459708321E-005
 energy           9            (-0.49104685389567443,0.11938665950845724)
 Born           0   1003.6340381206495     
 Born           1   2.2960786654803736E-002
 Born           2   3.5345312632666047E-005
 energy          10            (-0.47808998154999216,0.11938665950845724)
 Born           0   997.89741444607023     
 Born           1   2.2974627428084194E-002
 Born           2   3.5443064453188466E-005
 energy          11            (-0.45957001902093986,0.11938665950845724)
 Born           0   989.83217645765410     
 Born           1   2.2999688500103199E-002
 Born           2   3.5592868881093519E-005
 energy          12            (-0.43569644579696637,0.11938665950845724)
 Born           0   979.67418229699706     
 Born           1   2.3041647020810286E-002
 Born           2   3.5804484354135031E-005
 energy          13            (-0.40673967263751637,0.11938665950845724)
 Born           0   967.72559473208980     
 Born           1   2.3108178173063425E-002
 Born           2   3.6091272107005335E-005
 energy          14            (-0.37302776231214124,0.11938665950845724)
 Born           0   954.35100224721350     
 Born           1   2.3209208414286055E-002
 Born           2   3.6470779741245924E-005
 energy          15            (-0.33494267223203711,0.11938665950845724)
 Born           0   939.97433525283782     
 Born           1   2.3357296342149725E-002
 Born           2   3.6965592755010565E-005
 energy          16            (-0.29291591596710742,0.11938665950845724)
 Born           0   925.07753703745323     
 Born           1   2.3568196454242060E-002
 Born           2   3.7604564239691185E-005
 energy          17            (-0.24742367042995131,0.11938665950845724)
 Born           0   910.20222231620039     
 Born           1   2.3861685346718824E-002
 Born           2   3.8424582580178431E-005
 energy          18            (-0.19898137919373668,0.11938665950845724)
 Born           0   895.95576451434943     
 Born           1   2.4262763468022638E-002
 Born           2   3.9473103855618319E-005
 energy          19            (-0.14813791168995061,0.11938665950845724)
 Born           0   883.02326701328593     
 Born           1   2.4803387606625499E-002
 Born           2   4.0811765289592412E-005
 energy          20       (-9.54693439971894819E-002,0.11938665950845724)
 Born           0   872.18602641820792     
 Born           1   2.5524928231002546E-002
 Born           2   4.2521490381273919E-005
 energy          21       (-4.15724315096162103E-002,0.11938665950845724)
 Born           0   864.34309354587856     
 Born           1   2.6481549249879194E-002
 Born           2   4.4709648720669226E-005
 energy          22        (1.29421526326258807E-002,0.11938665950845724)
 Born           0   860.51986710836502     
 Born           1   2.7744588580376869E-002
 Born           2   4.7520236661645812E-005
 energy          23        (6.74567367748679647E-002,0.11938665950845724)
 Born           0   861.82547276962191     
 Born           1   2.9407021616776156E-002
 Born           2   5.1146174438551644E-005
 energy          24             (0.12135364926244124,0.11938665950845724)
 Born           0   869.30273067340022     
 Born           1   3.1584329261967241E-002
 Born           2   5.5834363713775434E-005
 energy          25             (0.17402221695520237,0.11938665950845724)
 Born           0   883.53013406353273     
 Born           1   3.4404485253316762E-002
 Born           2   6.1870080472843859E-005
 energy          26             (0.22486568445898850,0.11938665950845724)
 Born           0   903.54792209426819     
 Born           1   3.7963267130005397E-002
 Born           2   6.9497731749799875E-005
 energy          27             (0.27330797569520304,0.11938665950845724)
 Born           0   924.29337110141148     
 Born           1   4.2183349514308972E-002
 Born           2   7.8653126248467092E-005
 energy          28             (0.31880022123235913,0.11938665950845724)
 Born           0   932.22625962644736     
 Born           1   4.6496948417152233E-002
 Born           2   8.8328844890114223E-005
 energy          29             (0.36082697749728887,0.11938665950845724)
 Born           0   904.07034774011743     
 Born           1   4.9513164435221621E-002
 Born           2   9.5835086881595796E-005
 energy          30             (0.39891206757739300,0.11938665950845724)
 Born           0   822.76702528303144     
 Born           1   4.9579532228739606E-002
 Born           2   9.7740370475670794E-005
 energy          31             (0.43262397790276808,0.11938665950845724)
 Born           0   703.48915068576139     
 Born           1   4.6545023504343287E-002
 Born           2   9.3364450709663841E-005
 energy          32             (0.46158075106221819,0.11938665950845724)
 Born           0   583.08289550508482     
 Born           1   4.2042438083352188E-002
 Born           2   8.5667685049969325E-005
 energy          33             (0.48545432428619162,0.11938665950845724)
 Born           0   486.22283598005032     
 Born           1   3.7712609958792262E-002
 Born           2   7.7890850422029687E-005
 energy          34             (0.50397428681524392,0.11938665950845724)
 Born           0   418.37534556067391     
 Born           1   3.4314903874088247E-002
 Born           2   7.1648042366467813E-005
 energy          35             (0.51693115916092613,0.11938665950845724)
 Born           0   376.02768378287260     
 Born           1   3.2014908707468773E-002
 Born           2   6.7370833072935302E-005
 energy          36             (0.52418105123046121,0.11938665950845724)
 Born           0   354.34124019503724     
 Born           1   3.0771409021054727E-002
 Born           2   6.5043603797599152E-005
 energy          37             (0.52924299277146336,0.11938665950845724)
 Born           0   340.07638159117874     
 Born           1   2.9924566720509770E-002
 Born           2   6.3453256842058679E-005
 energy          38             (0.54293308861799949,0.11938665950845724)
 Born           0   305.13175095743208     
 Born           1   2.7730138806948308E-002
 Born           2   5.9312839743951049E-005
 energy          39             (0.56502809935590703,0.11938665950845724)
 Born           0   259.72533061003003     
 Born           1   2.4501230255448449E-002
 Born           2   5.3173385103593262E-005
 energy          40             (0.59159968249828876,0.11938665950845724)
 Born           0   231.69997030274084     
 Born           1   2.1126239843118486E-002
 Born           2   4.6699910887515082E-005
 energy          41             (0.61769011079000513,0.11938665950845724)
 Born           0   225.39922520794136     
 Born           1   1.8305198506212067E-002
 Born           2   4.1245665611693450E-005
 energy          42             (0.63764771514243124,0.11938665950845724)
 Born           0   220.64760957095314     
 Born           1   1.6435101492146591E-002
 Born           2   3.7607549131132731E-005
 energy          43             (0.65715388180703393,0.11938665950845724)
 Born           0   216.06141156921618     
 Born           1   1.4816149287079963E-002
 Born           2   3.4442598401030624E-005
 energy          44             (0.63989016726525172,0.10744799355761152)
 Born           0   220.28401032322412     
 Born           1   1.6523919238966938E-002
 Born           2   3.7988223303290521E-005
 energy          45        (0.63989016726525172,8.35706616559200727E-002)
 Born           0   220.66204722945150     
 Born           1   1.7065333799852585E-002
 Born           2   3.9428334336859775E-005
 energy          46        (0.63989016726525172,5.96933297542286204E-002)
 Born           0   221.10099929443243     
 Born           1   1.7541895441328403E-002
 Born           2   4.0683511339208765E-005
 energy          47        (0.63989016726525172,3.58159978525371750E-002)
 Born           0   221.60212219096198     
 Born           1   1.7918897126668974E-002
 Born           2   4.1664699526121286E-005
 energy          48        (0.63989016726525172,1.19386659508457244E-002)
 Born           0   222.16668081690065     
 Born           1   1.8163682731581123E-002
 Born           2   4.2288832020647832E-005

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.69996373
          p =  0.75594939
          d =  9.54611369
          ns  -0.00260941
          -------------------
          TOT 10.99941741

############################################

 Sum of valence charges of atoms (local summation)   10.999417408023186     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   9 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999417

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.000583

                old E Fermi   0.6398901673 Delta E_F =  -0.11447832E-03
                new E FERMI   0.6400046456  DOS(E_F) =     5.089103
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                   MADELUNG POTENTIALS (spherically averaged) 

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000583    -0.007736
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.   -16.077388387  VMT ZERO     0.716993442
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  6.3487D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.7048D-06
-------------------------------------------------------------------------------

      ITERATION   9 average rms-error : v+ + v- =  6.3595D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.13083571 p =  -426.19685540

       valence  contribution :  s =     0.15392835 p =     0.27783040
                                d =     4.04208675
                                ns     -0.00090859
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.85475420
                                   band energy per atom :    4.4729369109

     coulomb  contribution :   0   1423.07771371  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026607
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07744764

     ex.-cor. contribution :   0   -130.07098436  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00131128
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06967308

     eff. pot. contribution     :  -2710.03061497
     total double counting contribution                 :  -1417.02284041
                                   sum of band energies :    4.4729369109
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87759461
                                eV  :           -44965.50357671
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
