# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210050
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.037918170404826E-003)
 Born           0   1009.58148787105     
 Born           1  2.309653362655808E-002
 Born           2  3.556833814841217E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,1.542886416919986E-002)
 Born           0   1009.54950089394     
 Born           1  2.309295242674991E-002
 Born           2  3.555914971161459E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,3.546708130390282E-002)
 Born           0   1009.40718480897     
 Born           1  2.308122924428974E-002
 Born           2  3.553354231974363E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.500000000000000,5.969332975422862E-002)
 Born           0   1009.08698808791     
 Born           1  2.305733521704459E-002
 Born           2  3.548497281533845E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.500000000000000,8.391957820455442E-002)
 Born           0   1008.60767916072     
 Born           1  2.302294995106706E-002
 Born           2  3.541739669796830E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.500000000000000,0.103957795339257)
 Born           0   1008.09428947086     
 Born           1  2.298674118486545E-002
 Born           2  3.534742533406818E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.500000000000000,0.116348741338052)
 Born           0   1007.72540655676     
 Born           1  2.296090719454277E-002
 Born           2  3.529791325702152E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.498295765504186,0.119386659508457)
 Born           0   1006.86324586801     
 Born           1  2.295557128713126E-002
 Born           2  3.529710178988003E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.491041700107327,0.119386659508457)
 Born           0   1003.61804245423     
 Born           1  2.296205843434262E-002
 Born           2  3.534942946584326E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.478077369268627,0.119386659508457)
 Born           0   997.877825539660     
 Born           1  2.297594235542373E-002
 Born           2  3.544731281490634E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.459546745909744,0.119386659508457)
 Born           0   989.807583384738     
 Born           1  2.300107157925988E-002
 Born           2  3.559731830878749E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.435659430103883,0.119386659508457)
 Born           0   979.643373580223     
 Born           1  2.304313005412515E-002
 Born           2  3.580921727274317E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.406685988269720,0.119386659508457)
 Born           0   967.687616410883     
 Born           1  2.310980260697241E-002
 Born           2  3.609638967301858E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.372954672022832,0.119386659508457)
 Born           0   954.305216028433     
 Born           1  2.321102896012503E-002
 Born           2  3.647640900721228E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.334847658644352,0.119386659508457)
 Born           0   939.920480486427     
 Born           1  2.335938579355637E-002
 Born           2  3.697189668121644E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.292796710100621,0.119386659508457)
 Born           0   925.015803045413     
 Born           1  2.357065234391408E-002
 Born           2  3.761175536512426E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.247278277410681,0.119386659508457)
 Born           0   910.133341603465     
 Born           1  2.386463943818699E-002
 Born           2  3.843294270687217E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.198808100857599,0.119386659508457)
 Born           0   895.881142904988     
 Born           1  2.426639563233816E-002
 Born           2  3.948301283613882E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.147935365824021,0.119386659508457)
 Born           0   882.945173357770     
 Born           1  2.480794648692603E-002
 Born           2  4.082374389915533E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-9.523648000093211E-002,0.119386659508457)
 Born           0   872.107867689711     
 Born           1  2.553076232266160E-002
 Born           2  4.253626477927620E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-4.130854229872666E-002,0.119386659508457)
 Born           0   864.269780644775     
 Born           1  2.648915363532316E-002
 Born           2  4.472824913828178E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (1.323742261461225E-002,0.119386659508457)
 Born           0   860.458183363173     
 Born           1  2.775467370614558E-002
 Born           2  4.754415048078670E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (6.778338752795116E-002,0.119386659508457)
 Born           0   861.784202534177     
 Born           1  2.942060296569799E-002
 Born           2  5.117755421851313E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.121711325230157,0.119386659508457)
 Born           0   869.292083123105     
 Born           1  3.160282025099483E-002
 Born           2  5.587624616029508E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.174410211053245,0.119386659508457)
 Born           0   883.558688690453     
 Born           1  3.442972592221986E-002
 Born           2  6.192651441682227E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.225282946086824,0.119386659508457)
 Born           0   903.611450653271     
 Born           1  3.799717720148519E-002
 Born           2  6.957322675780849E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.273753122639905,0.119386659508457)
 Born           0   924.343257506089     
 Born           1  4.222630428255632E-002
 Born           2  7.874961069347321E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.319271555329845,0.119386659508457)
 Born           0   932.109648140350     
 Born           1  4.654347226416172E-002
 Born           2  8.843707460579815E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.361322503873576,0.119386659508457)
 Born           0   903.512529990828     
 Born           1  4.954714345296479E-002
 Born           2  9.592402333951605E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.399429517252056,0.119386659508457)
 Born           0   821.581888962961     
 Born           1  4.958181881507059E-002
 Born           2  9.777008997432626E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.433160833498944,0.119386659508457)
 Born           0   701.843201072567     
 Born           1  4.651324590655443E-002
 Born           2  9.332606719387158E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.462134275333108,0.119386659508457)
 Born           0   581.314205610605     
 Born           1  4.199018921959086E-002
 Born           2  8.558546532570656E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.486021591138968,0.119386659508457)
 Born           0   484.546590057506     
 Born           1  3.765295958858188E-002
 Born           2  7.779046234358728E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.504552214497851,0.119386659508457)
 Born           0   416.852300252241     
 Born           1  3.425441176095682E-002
 Born           2  7.154331306149639E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.517516545336552,0.119386659508457)
 Born           0   374.636688442441     
 Born           1  3.195559907299769E-002
 Born           2  6.726672634202897E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.524770610733410,0.119386659508457)
 Born           0   353.029443708215     
 Born           1  3.071320684453392E-002
 Born           2  6.494079779700809E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.529833532735436,0.119386659508457)
 Born           0   338.826614903336     
 Born           1  2.986760045822139E-002
 Born           2  6.335227488618060E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.543523628581972,0.119386659508457)
 Born           0   304.056370421494     
 Born           1  2.767727469482758E-002
 Born           2  5.921841050991863E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.565618639319880,0.119386659508457)
 Born           0   258.918259368838     
 Born           1  2.445531144707183E-002
 Born           2  5.309063219202284E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.592190222462261,0.119386659508457)
 Born           0   231.554391134184     
 Born           1  2.108823997370256E-002
 Born           2  4.663095865087480E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.618280650753978,0.119386659508457)
 Born           0   225.256067248738     
 Born           1  1.827398153155617E-002
 Born           2  4.118879080136038E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.638238255106404,0.119386659508457)
 Born           0   220.506335460215     
 Born           1  1.640833229703146E-002
 Born           2  3.755868824823555E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.657744421771007,0.119386659508457)
 Born           0   215.922002174811     
 Born           1  1.479314052088898E-002
 Born           2  3.440056112901793E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.640480707229224,0.107447993557612)
 Born           0   220.142485268374     
 Born           1  1.649611816446482E-002
 Born           2  3.793679378209649E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.640480707229224,8.357066165592007E-002)
 Born           0   220.519546409319     
 Born           1  1.703454235778831E-002
 Born           2  3.937006146561418E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46  (0.640480707229224,5.969332975422862E-002)
 Born           0   220.957455915705     
 Born           1  1.750830376562024E-002
 Born           2  4.061880728656230E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47  (0.640480707229224,3.581599785253717E-002)
 Born           0   221.457464925371     
 Born           1  1.788298090914300E-002
 Born           2  4.159465189083078E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48  (0.640480707229224,1.193866595084572E-002)
 Born           0   222.020833561255     
 Born           1  1.812621345218177E-002
 Born           2  4.221522938766495E-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   -0.49829577    0.11938666
TBREF: GREF for energy:    9   -0.49104170    0.11938666
TBREF: GREF for energy:   10   -0.47807737    0.11938666
TBREF: GREF for energy:   11   -0.45954675    0.11938666
TBREF: GREF for energy:   12   -0.43565943    0.11938666
TBREF: GREF for energy:   13   -0.40668599    0.11938666
TBREF: GREF for energy:   14   -0.37295467    0.11938666
TBREF: GREF for energy:   15   -0.33484766    0.11938666
TBREF: GREF for energy:   16   -0.29279671    0.11938666
TBREF: GREF for energy:   17   -0.24727828    0.11938666
TBREF: GREF for energy:   18   -0.19880810    0.11938666
TBREF: GREF for energy:   19   -0.14793537    0.11938666
TBREF: GREF for energy:   20   -0.09523648    0.11938666
TBREF: GREF for energy:   21   -0.04130854    0.11938666
TBREF: GREF for energy:   22    0.01323742    0.11938666
TBREF: GREF for energy:   23    0.06778339    0.11938666
TBREF: GREF for energy:   24    0.12171133    0.11938666
TBREF: GREF for energy:   25    0.17441021    0.11938666
TBREF: GREF for energy:   26    0.22528295    0.11938666
TBREF: GREF for energy:   27    0.27375312    0.11938666
TBREF: GREF for energy:   28    0.31927156    0.11938666
TBREF: GREF for energy:   29    0.36132250    0.11938666
TBREF: GREF for energy:   30    0.39942952    0.11938666
TBREF: GREF for energy:   31    0.43316083    0.11938666
TBREF: GREF for energy:   32    0.46213428    0.11938666
TBREF: GREF for energy:   33    0.48602159    0.11938666
TBREF: GREF for energy:   34    0.50455221    0.11938666
TBREF: GREF for energy:   35    0.51751655    0.11938666
TBREF: GREF for energy:   36    0.52477061    0.11938666
TBREF: GREF for energy:   37    0.52983353    0.11938666
TBREF: GREF for energy:   38    0.54352363    0.11938666
TBREF: GREF for energy:   39    0.56561864    0.11938666
TBREF: GREF for energy:   40    0.59219022    0.11938666
TBREF: GREF for energy:   41    0.61828065    0.11938666
TBREF: GREF for energy:   42    0.63823826    0.11938666
TBREF: GREF for energy:   43    0.65774442    0.11938666
TBREF: GREF for energy:   44    0.64048071    0.10744799
TBREF: GREF for energy:   45    0.64048071    0.08357066
TBREF: GREF for energy:   46    0.64048071    0.05969333
TBREF: GREF for energy:   47    0.64048071    0.03581600
TBREF: GREF for energy:   48    0.64048071    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 =  -0.498296   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491042   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.478077   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.459547   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.435659   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.406686   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.372955   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.334848   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.292797   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.247278   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.198808   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.147935   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.095236   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.041309   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =   0.013237   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.067783   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.121711   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.174410   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.225283   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.273753   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.319272   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.361323   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.399430   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.433161   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.462134   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.486022   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.504552   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.517517   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.524771   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.529834   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.543524   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.565619   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.592190   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.618281   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.638238   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.657744   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.640481   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.640481   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.640481   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.640481   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.640481   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.037918170404826E-003)
 Born           0   1009.58148787105     
 Born           1  2.309653362655808E-002
 Born           2  3.556833814841217E-005
 energy           2 (-0.500000000000000,1.542886416919986E-002)
 Born           0   1009.54950089394     
 Born           1  2.309295242674991E-002
 Born           2  3.555914971161459E-005
 energy           3 (-0.500000000000000,3.546708130390282E-002)
 Born           0   1009.40718480897     
 Born           1  2.308122924428974E-002
 Born           2  3.553354231974363E-005
 energy           4 (-0.500000000000000,5.969332975422862E-002)
 Born           0   1009.08698808791     
 Born           1  2.305733521704459E-002
 Born           2  3.548497281533845E-005
 energy           5 (-0.500000000000000,8.391957820455442E-002)
 Born           0   1008.60767916072     
 Born           1  2.302294995106706E-002
 Born           2  3.541739669796830E-005
 energy           6 (-0.500000000000000,0.103957795339257)
 Born           0   1008.09428947086     
 Born           1  2.298674118486545E-002
 Born           2  3.534742533406818E-005
 energy           7 (-0.500000000000000,0.116348741338052)
 Born           0   1007.72540655676     
 Born           1  2.296090719454277E-002
 Born           2  3.529791325702152E-005
 energy           8 (-0.498295765504186,0.119386659508457)
 Born           0   1006.86324586801     
 Born           1  2.295557128713126E-002
 Born           2  3.529710178988003E-005
 energy           9 (-0.491041700107327,0.119386659508457)
 Born           0   1003.61804245423     
 Born           1  2.296205843434262E-002
 Born           2  3.534942946584326E-005
 energy          10 (-0.478077369268627,0.119386659508457)
 Born           0   997.877825539660     
 Born           1  2.297594235542373E-002
 Born           2  3.544731281490634E-005
 energy          11 (-0.459546745909744,0.119386659508457)
 Born           0   989.807583384738     
 Born           1  2.300107157925988E-002
 Born           2  3.559731830878749E-005
 energy          12 (-0.435659430103883,0.119386659508457)
 Born           0   979.643373580223     
 Born           1  2.304313005412515E-002
 Born           2  3.580921727274317E-005
 energy          13 (-0.406685988269720,0.119386659508457)
 Born           0   967.687616410883     
 Born           1  2.310980260697241E-002
 Born           2  3.609638967301858E-005
 energy          14 (-0.372954672022832,0.119386659508457)
 Born           0   954.305216028433     
 Born           1  2.321102896012503E-002
 Born           2  3.647640900721228E-005
 energy          15 (-0.334847658644352,0.119386659508457)
 Born           0   939.920480486427     
 Born           1  2.335938579355637E-002
 Born           2  3.697189668121644E-005
 energy          16 (-0.292796710100621,0.119386659508457)
 Born           0   925.015803045413     
 Born           1  2.357065234391408E-002
 Born           2  3.761175536512426E-005
 energy          17 (-0.247278277410681,0.119386659508457)
 Born           0   910.133341603465     
 Born           1  2.386463943818699E-002
 Born           2  3.843294270687217E-005
 energy          18 (-0.198808100857599,0.119386659508457)
 Born           0   895.881142904988     
 Born           1  2.426639563233816E-002
 Born           2  3.948301283613882E-005
 energy          19 (-0.147935365824021,0.119386659508457)
 Born           0   882.945173357770     
 Born           1  2.480794648692603E-002
 Born           2  4.082374389915533E-005
 energy          20 (-9.523648000093211E-002,0.119386659508457)
 Born           0   872.107867689711     
 Born           1  2.553076232266160E-002
 Born           2  4.253626477927620E-005
 energy          21 (-4.130854229872666E-002,0.119386659508457)
 Born           0   864.269780644775     
 Born           1  2.648915363532316E-002
 Born           2  4.472824913828178E-005
 energy          22 (1.323742261461225E-002,0.119386659508457)
 Born           0   860.458183363173     
 Born           1  2.775467370614558E-002
 Born           2  4.754415048078670E-005
 energy          23 (6.778338752795116E-002,0.119386659508457)
 Born           0   861.784202534177     
 Born           1  2.942060296569799E-002
 Born           2  5.117755421851313E-005
 energy          24 (0.121711325230157,0.119386659508457)
 Born           0   869.292083123105     
 Born           1  3.160282025099483E-002
 Born           2  5.587624616029508E-005
 energy          25 (0.174410211053245,0.119386659508457)
 Born           0   883.558688690453     
 Born           1  3.442972592221986E-002
 Born           2  6.192651441682227E-005
 energy          26 (0.225282946086824,0.119386659508457)
 Born           0   903.611450653271     
 Born           1  3.799717720148519E-002
 Born           2  6.957322675780849E-005
 energy          27 (0.273753122639905,0.119386659508457)
 Born           0   924.343257506089     
 Born           1  4.222630428255632E-002
 Born           2  7.874961069347321E-005
 energy          28 (0.319271555329845,0.119386659508457)
 Born           0   932.109648140350     
 Born           1  4.654347226416172E-002
 Born           2  8.843707460579815E-005
 energy          29 (0.361322503873576,0.119386659508457)
 Born           0   903.512529990828     
 Born           1  4.954714345296479E-002
 Born           2  9.592402333951605E-005
 energy          30 (0.399429517252056,0.119386659508457)
 Born           0   821.581888962961     
 Born           1  4.958181881507059E-002
 Born           2  9.777008997432626E-005
 energy          31 (0.433160833498944,0.119386659508457)
 Born           0   701.843201072567     
 Born           1  4.651324590655443E-002
 Born           2  9.332606719387158E-005
 energy          32 (0.462134275333108,0.119386659508457)
 Born           0   581.314205610605     
 Born           1  4.199018921959086E-002
 Born           2  8.558546532570656E-005
 energy          33 (0.486021591138968,0.119386659508457)
 Born           0   484.546590057506     
 Born           1  3.765295958858188E-002
 Born           2  7.779046234358728E-005
 energy          34 (0.504552214497851,0.119386659508457)
 Born           0   416.852300252241     
 Born           1  3.425441176095682E-002
 Born           2  7.154331306149639E-005
 energy          35 (0.517516545336552,0.119386659508457)
 Born           0   374.636688442441     
 Born           1  3.195559907299769E-002
 Born           2  6.726672634202897E-005
 energy          36 (0.524770610733410,0.119386659508457)
 Born           0   353.029443708215     
 Born           1  3.071320684453392E-002
 Born           2  6.494079779700809E-005
 energy          37 (0.529833532735436,0.119386659508457)
 Born           0   338.826614903336     
 Born           1  2.986760045822139E-002
 Born           2  6.335227488618060E-005
 energy          38 (0.543523628581972,0.119386659508457)
 Born           0   304.056370421494     
 Born           1  2.767727469482758E-002
 Born           2  5.921841050991863E-005
 energy          39 (0.565618639319880,0.119386659508457)
 Born           0   258.918259368838     
 Born           1  2.445531144707183E-002
 Born           2  5.309063219202284E-005
 energy          40 (0.592190222462261,0.119386659508457)
 Born           0   231.554391134184     
 Born           1  2.108823997370256E-002
 Born           2  4.663095865087480E-005
 energy          41 (0.618280650753978,0.119386659508457)
 Born           0   225.256067248738     
 Born           1  1.827398153155617E-002
 Born           2  4.118879080136038E-005
 energy          42 (0.638238255106404,0.119386659508457)
 Born           0   220.506335460215     
 Born           1  1.640833229703146E-002
 Born           2  3.755868824823555E-005
 energy          43 (0.657744421771007,0.119386659508457)
 Born           0   215.922002174811     
 Born           1  1.479314052088898E-002
 Born           2  3.440056112901793E-005
 energy          44 (0.640480707229224,0.107447993557612)
 Born           0   220.142485268374     
 Born           1  1.649611816446482E-002
 Born           2  3.793679378209649E-005
 energy          45 (0.640480707229224,8.357066165592007E-002)
 Born           0   220.519546409319     
 Born           1  1.703454235778831E-002
 Born           2  3.937006146561418E-005
 energy          46 (0.640480707229224,5.969332975422862E-002)
 Born           0   220.957455915705     
 Born           1  1.750830376562024E-002
 Born           2  4.061880728656230E-005
 energy          47 (0.640480707229224,3.581599785253717E-002)
 Born           0   221.457464925371     
 Born           1  1.788298090914300E-002
 Born           2  4.159465189083078E-005
 energy          48 (0.640480707229224,1.193866595084572E-002)
 Born           0   222.020833561255     
 Born           1  1.812621345218177E-002
 Born           2  4.221522938766495E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70032970
          p =  0.75691222
          d =  9.54714948
          ns  -0.00261038
          -------------------
          TOT 11.00178102
 
############################################
 
 Sum of valence charges of atoms (local summation)   11.0017810152239     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 29.001781
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =     0.001781
 
                old E Fermi   0.6404807072 Delta E_F =   0.35022024E-03
                new E FERMI   0.6401304870  DOS(E_F) =     5.085415
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.001781    -0.007738
 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
  VOL INT.    22.423340954  VAV INT.   -16.078525274  VMT ZERO     0.717044142
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.1198D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.8470D-06
-------------------------------------------------------------------------------

      ITERATION   9 average rms-error : v+ + v- =  1.1219D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   9
      AMJ , ---> J=2,  8
           1.32D-01  7.89D-02  6.31D-02 -2.94D-01  7.54D-02  2.35D+00  1.96D+00
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.12992757 p =  -426.19477051

       valence  contribution :  s =     0.15266130 p =     0.27845807
                                d =     4.04414342
                                ns     -0.00090955
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.85034484
                                   band energy per atom :    4.4743532448

     coulomb  contribution :   0   1423.04860375  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00026618
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04833757

     ex.-cor. contribution :   0   -130.06967974  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00131158
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06836816

     eff. pot. contribution     :  -2710.00722399
     total double counting contribution                 :  -1417.02725458
                                   sum of band energies :    4.4743532448
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87759942
                                eV  :           -44965.50364225
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.640130 (Ry)
     E max =     0.640130 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  48             poles = 5
                       contour: N1 = 7, N2 =  29, N3 = 7
 
===============================================================================
