# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200226093729
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   1331.71602583232     
 Born           1  3.965861590737523E-002
 Born           2  6.123430977236498E-005
 writing tmat to file           1           1           1           9
           9
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.966666666666667,3.979555316948575E-003)
 Born           0   1291.95806604503     
 Born           1  3.909286360901646E-002
 Born           2  6.036885302481392E-005
 writing tmat to file           2           1           1           9
           9
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.933333333333333,3.979555316948575E-003)
 Born           0   1267.72135130181     
 Born           1  3.853805796982808E-002
 Born           2  5.952148306991880E-005
 writing tmat to file           3           1           1           9
           9
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.900000000000000,3.979555316948575E-003)
 Born           0   1248.15172118589     
 Born           1  3.799434069823189E-002
 Born           2  5.869240195459377E-005
 writing tmat to file           4           1           1           9
           9
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.866666666666667,3.979555316948575E-003)
 Born           0   1229.06771767348     
 Born           1  3.746188516549034E-002
 Born           2  5.788186864609078E-005
 writing tmat to file           5           1           1           9
           9
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.833333333333333,3.979555316948575E-003)
 Born           0   1210.47859536195     
 Born           1  3.694090129571716E-002
 Born           2  5.709020685652187E-005
 writing tmat to file           6           1           1           9
           9
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.800000000000000,3.979555316948575E-003)
 Born           0   1192.39551267887     
 Born           1  3.643164143721505E-002
 Born           2  5.631781551885535E-005
 writing tmat to file           7           1           1           9
           9
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.766666666666667,3.979555316948575E-003)
 Born           0   1174.83184862559     
 Born           1  3.593440745160290E-002
 Born           2  5.556518010804300E-005
 writing tmat to file           8           1           1           9
           9
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.733333333333333,3.979555316948575E-003)
 Born           0   1157.80358718173     
 Born           1  3.544955932285180E-002
 Born           2  5.483288737580936E-005
 writing tmat to file           9           1           1           9
           9
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.700000000000000,3.979555316948575E-003)
 Born           0   1141.32978681194     
 Born           1  3.497752567998146E-002
 Born           2  5.412164334223782E-005
 writing tmat to file          10           1           1           9
           9
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.666666666666667,3.979555316948575E-003)
 Born           0   1125.43315785047     
 Born           1  3.451881674577124E-002
 Born           2  5.343229483844990E-005
 writing tmat to file          11           1           1           9
           9
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.633333333333333,3.979555316948575E-003)
 Born           0   1110.14077778280     
 Born           1  3.407404038873022E-002
 Born           2  5.276585695264175E-005
 writing tmat to file          12           1           1           9
           9
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.600000000000000,3.979555316948575E-003)
 Born           0   1095.48498438546     
 Born           1  3.364392217828653E-002
 Born           2  5.212354691899069E-005
 writing tmat to file          13           1           1           9
           9
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.566666666666667,3.979555316948575E-003)
 Born           0   1081.50450049323     
 Born           1  3.322933065726062E-002
 Born           2  5.150682697449605E-005
 writing tmat to file          14           1           1           9
           9
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.533333333333333,3.979555316948575E-003)
 Born           0   1068.24586358115     
 Born           1  3.283130948242681E-002
 Born           2  5.091745885697973E-005
 writing tmat to file          15           1           1           9
           9
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.500000000000000,3.979555316948575E-003)
 Born           0   1055.76526103256     
 Born           1  3.245111871107462E-002
 Born           2  5.035757375261327E-005
 writing tmat to file          16           1           1           9
           9
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.466666666666667,3.979555316948575E-003)
 Born           0   1044.13091201792     
 Born           1  3.209028841698974E-002
 Born           2  4.982976347396500E-005
 writing tmat to file          17           1           1           9
           9
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.433333333333333,3.979555316948575E-003)
 Born           0   1033.42619579920     
 Born           1  3.175068915123091E-002
 Born           2  4.933719965866992E-005
 writing tmat to file          18           1           1           9
           9
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.400000000000000,3.979555316948575E-003)
 Born           0   1023.75381439324     
 Born           1  3.143462575900571E-002
 Born           2  4.888379295783756E-005
 writing tmat to file          19           1           1           9
           9
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.366666666666667,3.979555316948575E-003)
 Born           0   1015.24141195009     
 Born           1  3.114496410648666E-002
 Born           2  4.847440794458555E-005
 writing tmat to file          20           1           1           9
           9
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-0.333333333333333,3.979555316948575E-003)
 Born           0   1008.04928267199     
 Born           1  3.088530501817524E-002
 Born           2  4.811515762150734E-005
 writing tmat to file          21           1           1           9
           9
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-0.300000000000000,3.979555316948575E-003)
 Born           0   1002.38113331344     
 Born           1  3.066022729947381E-002
 Born           2  4.781381496146277E-005
 writing tmat to file          22           1           1           9
           9
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (-0.266666666666667,3.979555316948575E-003)
 Born           0   998.499413812153     
 Born           1  3.047563413089944E-002
 Born           2  4.758039892988223E-005
 writing tmat to file          23           1           1           9
           9
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (-0.233333333333333,3.979555316948575E-003)
 Born           0   996.747653562538     
 Born           1  3.033925806906360E-002
 Born           2  4.742802806858566E-005
 writing tmat to file          24           1           1           9
           9
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (-0.200000000000000,3.979555316948575E-003)
 Born           0   997.583853597227     
 Born           1  3.026141644744924E-002
 Born           2  4.737419503198187E-005
 writing tmat to file          25           1           1           9
           9
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (-0.166666666666667,3.979555316948575E-003)
 Born           0   1001.63191122178     
 Born           1  3.025617523908304E-002
 Born           2  4.744272583099317E-005
 writing tmat to file          26           1           1           9
           9
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (-0.133333333333333,3.979555316948575E-003)
 Born           0   1009.76360882702     
 Born           1  3.034320490790103E-002
 Born           2  4.766689179661790E-005
 writing tmat to file          27           1           1           9
           9
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (-0.100000000000000,3.979555316948575E-003)
 Born           0   1023.23482849267     
 Born           1  3.055086126711364E-002
 Born           2  4.809453580597339E-005
 writing tmat to file          28           1           1           9
           9
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (-6.666666666666668E-002,3.979555316948575E-003)
 Born           0   1043.92349170305     
 Born           1  3.092154555131913E-002
 Born           2  4.879681879228151E-005
 writing tmat to file          29           1           1           9
           9
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (-3.333333333333335E-002,3.979555316948575E-003)
 Born           0   1074.77257781836     
 Born           1  3.152146767050059E-002
 Born           2  4.988289407581135E-005
 writing tmat to file          30           1           1           9
           9
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (-1.387778780781446E-017,3.979555316948575E-003)
 Born           0   1120.69569511598     
 Born           1  3.244759463352750E-002
 Born           2  5.144428032548094E-005
 writing tmat to file          31           1           1           9
           9
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (3.333333333333332E-002,3.979555316948575E-003)
 Born           0   1190.58459544850     
 Born           1  3.385973580432585E-002
 Born           2  5.353676943533455E-005
 writing tmat to file          32           1           1           9
           9
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (6.666666666666665E-002,3.979555316948575E-003)
 Born           0   1301.28670665929     
 Born           1  3.622056390299052E-002
 Born           2  5.732589082545513E-005
 writing tmat to file          33           1           1           9
           9
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.100000000000000,3.979555316948575E-003)
 Born           0   1490.11367618536     
 Born           1  4.033845966064142E-002
 Born           2  6.400462297348342E-005
 writing tmat to file          34           1           1           9
           9
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.133333333333333,3.979555316948575E-003)
 Born           0   1860.99306047975     
 Born           1  4.851701143252535E-002
 Born           2  7.723136282602315E-005
 writing tmat to file          35           1           1           9
           9
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.166666666666667,3.979555316948575E-003)
 Born           0   2848.02936504821     
 Born           1  7.032493737780827E-002
 Born           2  1.119642535738718E-004
 writing tmat to file          36           1           1           9
           9
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.200000000000000,3.979555316948575E-003)
 Born           0   9561.42316722246     
 Born           1  0.215884455151299     
 Born           2  3.349238594476596E-004
 writing tmat to file          37           1           1           9
           9
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.233333333333333,3.979555316948575E-003)
 Born           0   2769.04961862733     
 Born           1  5.701377687138195E-002
 Born           2  1.023295882496246E-004
 writing tmat to file          38           1           1           9
           9
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.266666666666667,3.979555316948575E-003)
 Born           0   954.148304751256     
 Born           1  1.534916206463010E-002
 Born           2  2.921415500159713E-005
 writing tmat to file          39           1           1           9
           9
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.300000000000000,3.979555316948575E-003)
 Born           0   423.424645606746     
 Born           1  3.378217294216182E-003
 Born           2  8.641975629786933E-006
 writing tmat to file          40           1           1           9
           9
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.333333333333333,3.979555316948575E-003)
 Born           0   337.604960865369     
 Born           1  2.315020520197061E-003
 Born           2  1.442310123582287E-006
 writing tmat to file          41           1           1           9
           9
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.366666666666667,3.979555316948575E-003)
 Born           0   326.296772607442     
 Born           1  5.370751946613616E-003
 Born           2  6.179149708977307E-006
 writing tmat to file          42           1           1           9
           9
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.400000000000000,3.979555316948575E-003)
 Born           0   314.852210430710     
 Born           1  7.296158183444936E-003
 Born           2  9.450082341738831E-006
 writing tmat to file          43           1           1           9
           9
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.433333333333333,3.979555316948575E-003)
 Born           0   303.346529228453     
 Born           1  8.575727501429426E-003
 Born           2  1.163410219804613E-005
 writing tmat to file          44           1           1           9
           9
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.466666666666667,3.979555316948575E-003)
 Born           0   291.849162206504     
 Born           1  9.458772717107471E-003
 Born           2  1.315077566002501E-005
 writing tmat to file          45           1           1           9
           9
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46  (0.500000000000000,3.979555316948575E-003)
 Born           0   280.422762323283     
 Born           1  1.008213122952249E-002
 Born           2  1.423111594055426E-005
 writing tmat to file          46           1           1           9
           9
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47  (0.533333333333333,3.979555316948575E-003)
 Born           0   269.122643816548     
 Born           1  1.052681786731855E-002
 Born           2  1.501171976273527E-005
 writing tmat to file          47           1           1           9
           9
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48  (0.566666666666667,3.979555316948575E-003)
 Born           0   257.996575425045     
 Born           1  1.084375528944996E-002
 Born           2  1.557830498342797E-005
 writing tmat to file          48           1           1           9
           9
 CALCTMAT: IE=          49  ATOM:           1
 energy:          49  (0.600000000000000,3.979555316948575E-003)
 Born           0   247.084864721875     
 Born           1  1.106650680003696E-002
 Born           2  1.598728090567047E-005
 writing tmat to file          49           1           1           9
           9
 CALCTMAT: IE=          50  ATOM:           1
 energy:          50  (0.633333333333333,3.979555316948575E-003)
 Born           0   246.467967274597     
 Born           1  1.121805928717239E-002
 Born           2  1.627722686793976E-005
 writing tmat to file          50           1           1           9
           9
 CALCTMAT: IE=          51  ATOM:           1
 energy:          51  (0.666666666666667,3.979555316948575E-003)
 Born           0   253.344409733253     
 Born           1  1.131466156981218E-002
 Born           2  1.647537893898349E-005
 writing tmat to file          51           1           1           9
           9
 CALCTMAT: IE=          52  ATOM:           1
 energy:          52  (0.700000000000000,3.979555316948575E-003)
 Born           0   258.277625019695     
 Born           1  1.136810755427804E-002
 Born           2  1.660148306347632E-005
 writing tmat to file          52           1           1           9
           9
 CALCTMAT: IE=          53  ATOM:           1
 energy:          53  (0.733333333333333,3.979555316948575E-003)
 Born           0   261.658957622434     
 Born           1  1.138715226133315E-002
 Born           2  1.667018162594586E-005
 writing tmat to file          53           1           1           9
           9
 CALCTMAT: IE=          54  ATOM:           1
 energy:          54  (0.766666666666667,3.979555316948575E-003)
 Born           0   263.785301149440     
 Born           1  1.137842175958807E-002
 Born           2  1.669254521006610E-005
 writing tmat to file          54           1           1           9
           9
 CALCTMAT: IE=          55  ATOM:           1
 energy:          55  (0.800000000000000,3.979555316948575E-003)
 Born           0   264.885747352673     
 Born           1  1.134701597412814E-002
 Born           2  1.667708645051506E-005
 writing tmat to file          55           1           1           9
           9
 CALCTMAT: IE=          56  ATOM:           1
 energy:          56  (0.833333333333333,3.979555316948575E-003)
 Born           0   265.139728981826     
 Born           1  1.129691873416649E-002
 Born           2  1.663044866529709E-005
 writing tmat to file          56           1           1           9
           9
 CALCTMAT: IE=          57  ATOM:           1
 energy:          57  (0.866666666666667,3.979555316948575E-003)
 Born           0   264.689659966201     
 Born           1  1.123128323515084E-002
 Born           2  1.655788517102100E-005
 writing tmat to file          57           1           1           9
           9
 CALCTMAT: IE=          58  ATOM:           1
 energy:          58  (0.900000000000000,3.979555316948575E-003)
 Born           0   263.649923449413     
 Born           1  1.115263487258929E-002
 Born           2  1.646359915852683E-005
 writing tmat to file          58           1           1           9
           9
 CALCTMAT: IE=          59  ATOM:           1
 energy:          59  (0.933333333333333,3.979555316948575E-003)
 Born           0   262.113380029426     
 Born           1  1.106301800653527E-002
 Born           2  1.635098993088963E-005
 writing tmat to file          59           1           1           9
           9
 CALCTMAT: IE=          60  ATOM:           1
 energy:          60  (0.966666666666667,3.979555316948575E-003)
 Born           0   260.156157591170     
 Born           1  1.096410389362315E-002
 Born           2  1.622283332262905E-005
 writing tmat to file          60           1           1           9
           9
 CALCTMAT: IE=          61  ATOM:           1
 energy:          61  (1.00000000000000,3.979555316948575E-003)
 Born           0   257.841228347257     
 Born           1  1.085727122647672E-002
 Born           2  1.608141654676699E-005
 writing tmat to file          61           1           1           9
           9
           0 start tbref e-loop
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TBREF: GREF for energy:   50    0.63333333    0.00397956
TBREF: GREF for energy:   51    0.66666667    0.00397956
TBREF: GREF for energy:   52    0.70000000    0.00397956
TBREF: GREF for energy:   53    0.73333333    0.00397956
TBREF: GREF for energy:   54    0.76666667    0.00397956
TBREF: GREF for energy:   55    0.80000000    0.00397956
TBREF: GREF for energy:   56    0.83333333    0.00397956
TBREF: GREF for energy:   57    0.86666667    0.00397956
TBREF: GREF for energy:   58    0.90000000    0.00397956
TBREF: GREF for energy:   59    0.93333333    0.00397956
TBREF: GREF for energy:   60    0.96666667    0.00397956
TBREF: GREF for energy:   61    1.00000000    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
      ROTGLL : Expand GF for all pairs by rotation and write out (all E-points)
===============================================================================
 
 ************ IE =   2 ENERGY =  -0.966667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.933333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.866667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.833333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.766667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.733333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.666667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.633333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.566667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.533333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.500000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.466667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.433333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.400000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.366667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =  -0.266667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =  -0.233333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =  -0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =  -0.166667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =  -0.133333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =  -0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =  -0.066667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =  -0.033333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =  -0.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.033333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.066667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.133333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.166667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.233333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.266667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.366667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.400000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.433333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.466667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.500000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.533333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.566667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  49 ENERGY =   0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  50 ENERGY =   0.633333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  51 ENERGY =   0.666667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  52 ENERGY =   0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  53 ENERGY =   0.733333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  54 ENERGY =   0.766667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  55 ENERGY =   0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  56 ENERGY =   0.833333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  57 ENERGY =   0.866667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  58 ENERGY =   0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  59 ENERGY =   0.933333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  60 ENERGY =   0.966667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  61 ENERGY =   1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-1.00000000000000,3.979555316948575E-003)
 Born           0   1331.71602583232     
 Born           1  3.965861590737523E-002
 Born           2  6.123430977236498E-005
 energy           2 (-0.966666666666667,3.979555316948575E-003)
 Born           0   1291.95806604503     
 Born           1  3.909286360901646E-002
 Born           2  6.036885302481392E-005
 energy           3 (-0.933333333333333,3.979555316948575E-003)
 Born           0   1267.72135130181     
 Born           1  3.853805796982808E-002
 Born           2  5.952148306991880E-005
 energy           4 (-0.900000000000000,3.979555316948575E-003)
 Born           0   1248.15172118589     
 Born           1  3.799434069823189E-002
 Born           2  5.869240195459377E-005
 energy           5 (-0.866666666666667,3.979555316948575E-003)
 Born           0   1229.06771767348     
 Born           1  3.746188516549034E-002
 Born           2  5.788186864609078E-005
 energy           6 (-0.833333333333333,3.979555316948575E-003)
 Born           0   1210.47859536195     
 Born           1  3.694090129571716E-002
 Born           2  5.709020685652187E-005
 energy           7 (-0.800000000000000,3.979555316948575E-003)
 Born           0   1192.39551267887     
 Born           1  3.643164143721505E-002
 Born           2  5.631781551885535E-005
 energy           8 (-0.766666666666667,3.979555316948575E-003)
 Born           0   1174.83184862559     
 Born           1  3.593440745160290E-002
 Born           2  5.556518010804300E-005
 energy           9 (-0.733333333333333,3.979555316948575E-003)
 Born           0   1157.80358718173     
 Born           1  3.544955932285180E-002
 Born           2  5.483288737580936E-005
 energy          10 (-0.700000000000000,3.979555316948575E-003)
 Born           0   1141.32978681194     
 Born           1  3.497752567998146E-002
 Born           2  5.412164334223782E-005
 energy          11 (-0.666666666666667,3.979555316948575E-003)
 Born           0   1125.43315785047     
 Born           1  3.451881674577124E-002
 Born           2  5.343229483844990E-005
 energy          12 (-0.633333333333333,3.979555316948575E-003)
 Born           0   1110.14077778280     
 Born           1  3.407404038873022E-002
 Born           2  5.276585695264175E-005
 energy          13 (-0.600000000000000,3.979555316948575E-003)
 Born           0   1095.48498438546     
 Born           1  3.364392217828653E-002
 Born           2  5.212354691899069E-005
 energy          14 (-0.566666666666667,3.979555316948575E-003)
 Born           0   1081.50450049323     
 Born           1  3.322933065726062E-002
 Born           2  5.150682697449605E-005
 energy          15 (-0.533333333333333,3.979555316948575E-003)
 Born           0   1068.24586358115     
 Born           1  3.283130948242681E-002
 Born           2  5.091745885697973E-005
 energy          16 (-0.500000000000000,3.979555316948575E-003)
 Born           0   1055.76526103256     
 Born           1  3.245111871107462E-002
 Born           2  5.035757375261327E-005
 energy          17 (-0.466666666666667,3.979555316948575E-003)
 Born           0   1044.13091201792     
 Born           1  3.209028841698974E-002
 Born           2  4.982976347396500E-005
 energy          18 (-0.433333333333333,3.979555316948575E-003)
 Born           0   1033.42619579920     
 Born           1  3.175068915123091E-002
 Born           2  4.933719965866992E-005
 energy          19 (-0.400000000000000,3.979555316948575E-003)
 Born           0   1023.75381439324     
 Born           1  3.143462575900571E-002
 Born           2  4.888379295783756E-005
 energy          20 (-0.366666666666667,3.979555316948575E-003)
 Born           0   1015.24141195009     
 Born           1  3.114496410648666E-002
 Born           2  4.847440794458555E-005
 energy          21 (-0.333333333333333,3.979555316948575E-003)
 Born           0   1008.04928267199     
 Born           1  3.088530501817524E-002
 Born           2  4.811515762150734E-005
 energy          22 (-0.300000000000000,3.979555316948575E-003)
 Born           0   1002.38113331344     
 Born           1  3.066022729947381E-002
 Born           2  4.781381496146277E-005
 energy          23 (-0.266666666666667,3.979555316948575E-003)
 Born           0   998.499413812153     
 Born           1  3.047563413089944E-002
 Born           2  4.758039892988223E-005
 energy          24 (-0.233333333333333,3.979555316948575E-003)
 Born           0   996.747653562538     
 Born           1  3.033925806906360E-002
 Born           2  4.742802806858566E-005
 energy          25 (-0.200000000000000,3.979555316948575E-003)
 Born           0   997.583853597227     
 Born           1  3.026141644744924E-002
 Born           2  4.737419503198187E-005
 energy          26 (-0.166666666666667,3.979555316948575E-003)
 Born           0   1001.63191122178     
 Born           1  3.025617523908304E-002
 Born           2  4.744272583099317E-005
 energy          27 (-0.133333333333333,3.979555316948575E-003)
 Born           0   1009.76360882702     
 Born           1  3.034320490790103E-002
 Born           2  4.766689179661790E-005
 energy          28 (-0.100000000000000,3.979555316948575E-003)
 Born           0   1023.23482849267     
 Born           1  3.055086126711364E-002
 Born           2  4.809453580597339E-005
 energy          29 (-6.666666666666668E-002,3.979555316948575E-003)
 Born           0   1043.92349170305     
 Born           1  3.092154555131913E-002
 Born           2  4.879681879228151E-005
 energy          30 (-3.333333333333335E-002,3.979555316948575E-003)
 Born           0   1074.77257781836     
 Born           1  3.152146767050059E-002
 Born           2  4.988289407581135E-005
 energy          31 (-1.387778780781446E-017,3.979555316948575E-003)
 Born           0   1120.69569511598     
 Born           1  3.244759463352750E-002
 Born           2  5.144428032548094E-005
 energy          32 (3.333333333333332E-002,3.979555316948575E-003)
 Born           0   1190.58459544850     
 Born           1  3.385973580432585E-002
 Born           2  5.353676943533455E-005
 energy          33 (6.666666666666665E-002,3.979555316948575E-003)
 Born           0   1301.28670665929     
 Born           1  3.622056390299052E-002
 Born           2  5.732589082545513E-005
 energy          34 (0.100000000000000,3.979555316948575E-003)
 Born           0   1490.11367618536     
 Born           1  4.033845966064142E-002
 Born           2  6.400462297348342E-005
 energy          35 (0.133333333333333,3.979555316948575E-003)
 Born           0   1860.99306047975     
 Born           1  4.851701143252535E-002
 Born           2  7.723136282602315E-005
 energy          36 (0.166666666666667,3.979555316948575E-003)
 Born           0   2848.02936504821     
 Born           1  7.032493737780827E-002
 Born           2  1.119642535738718E-004
 energy          37 (0.200000000000000,3.979555316948575E-003)
 Born           0   9561.42316722246     
 Born           1  0.215884455151299     
 Born           2  3.349238594476596E-004
 energy          38 (0.233333333333333,3.979555316948575E-003)
 Born           0   2769.04961862733     
 Born           1  5.701377687138195E-002
 Born           2  1.023295882496246E-004
 energy          39 (0.266666666666667,3.979555316948575E-003)
 Born           0   954.148304751256     
 Born           1  1.534916206463010E-002
 Born           2  2.921415500159713E-005
 energy          40 (0.300000000000000,3.979555316948575E-003)
 Born           0   423.424645606746     
 Born           1  3.378217294216182E-003
 Born           2  8.641975629786933E-006
 energy          41 (0.333333333333333,3.979555316948575E-003)
 Born           0   337.604960865369     
 Born           1  2.315020520197061E-003
 Born           2  1.442310123582287E-006
 energy          42 (0.366666666666667,3.979555316948575E-003)
 Born           0   326.296772607442     
 Born           1  5.370751946613616E-003
 Born           2  6.179149708977307E-006
 energy          43 (0.400000000000000,3.979555316948575E-003)
 Born           0   314.852210430710     
 Born           1  7.296158183444936E-003
 Born           2  9.450082341738831E-006
 energy          44 (0.433333333333333,3.979555316948575E-003)
 Born           0   303.346529228453     
 Born           1  8.575727501429426E-003
 Born           2  1.163410219804613E-005
 energy          45 (0.466666666666667,3.979555316948575E-003)
 Born           0   291.849162206504     
 Born           1  9.458772717107471E-003
 Born           2  1.315077566002501E-005
 energy          46 (0.500000000000000,3.979555316948575E-003)
 Born           0   280.422762323283     
 Born           1  1.008213122952249E-002
 Born           2  1.423111594055426E-005
 energy          47 (0.533333333333333,3.979555316948575E-003)
 Born           0   269.122643816548     
 Born           1  1.052681786731855E-002
 Born           2  1.501171976273527E-005
 energy          48 (0.566666666666667,3.979555316948575E-003)
 Born           0   257.996575425045     
 Born           1  1.084375528944996E-002
 Born           2  1.557830498342797E-005
 energy          49 (0.600000000000000,3.979555316948575E-003)
 Born           0   247.084864721875     
 Born           1  1.106650680003696E-002
 Born           2  1.598728090567047E-005
 energy          50 (0.633333333333333,3.979555316948575E-003)
 Born           0   246.467967274597     
 Born           1  1.121805928717239E-002
 Born           2  1.627722686793976E-005
 energy          51 (0.666666666666667,3.979555316948575E-003)
 Born           0   253.344409733253     
 Born           1  1.131466156981218E-002
 Born           2  1.647537893898349E-005
 energy          52 (0.700000000000000,3.979555316948575E-003)
 Born           0   258.277625019695     
 Born           1  1.136810755427804E-002
 Born           2  1.660148306347632E-005
 energy          53 (0.733333333333333,3.979555316948575E-003)
 Born           0   261.658957622434     
 Born           1  1.138715226133315E-002
 Born           2  1.667018162594586E-005
 energy          54 (0.766666666666667,3.979555316948575E-003)
 Born           0   263.785301149440     
 Born           1  1.137842175958807E-002
 Born           2  1.669254521006610E-005
 energy          55 (0.800000000000000,3.979555316948575E-003)
 Born           0   264.885747352673     
 Born           1  1.134701597412814E-002
 Born           2  1.667708645051506E-005
 energy          56 (0.833333333333333,3.979555316948575E-003)
 Born           0   265.139728981826     
 Born           1  1.129691873416649E-002
 Born           2  1.663044866529709E-005
 energy          57 (0.866666666666667,3.979555316948575E-003)
 Born           0   264.689659966201     
 Born           1  1.123128323515084E-002
 Born           2  1.655788517102100E-005
 energy          58 (0.900000000000000,3.979555316948575E-003)
 Born           0   263.649923449413     
 Born           1  1.115263487258929E-002
 Born           2  1.646359915852683E-005
 energy          59 (0.933333333333333,3.979555316948575E-003)
 Born           0   262.113380029426     
 Born           1  1.106301800653527E-002
 Born           2  1.635098993088963E-005
 energy          60 (0.966666666666667,3.979555316948575E-003)
 Born           0   260.156157591170     
 Born           1  1.096410389362315E-002
 Born           2  1.622283332262905E-005
 energy          61 (1.00000000000000,3.979555316948575E-003)
 Born           0   257.841228347257     
 Born           1  1.085727122647672E-002
 Born           2  1.608141654676699E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  1.04914129
          p =  1.57150030
          d = 10.27082637
          ns  -0.02073571
          -------------------
          TOT 12.87073226
 
############################################
 
 Sum of valence charges of atoms (local summation)   12.8707322573507     
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 12.870732
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -16.129268
 
                old E Fermi   1.0000000000 Delta E_F =  -0.50000000E-01
                new E FERMI   1.0500000000  DOS(E_F) =     2.436625
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -16.129268     0.000000
 ac           1           1  0.000000000000000E+000
 ac           1           2  0.000000000000000E+000
 ac           1           3  0.000000000000000E+000
 ac           1           4  0.000000000000000E+000
 ac           1           5  0.000000000000000E+000
 ac           1           6  0.000000000000000E+000
 ac           1           7  0.000000000000000E+000
 ac           1           8  0.000000000000000E+000
 ac           1           9  0.000000000000000E+000
 ac           1          10  0.000000000000000E+000
 ac           1          11  0.000000000000000E+000
 ac           1          12  0.000000000000000E+000
 ac           1          13  0.000000000000000E+000
 ac           1          14  0.000000000000000E+000
 ac           1          15  0.000000000000000E+000
 ac           1          16  0.000000000000000E+000
 ac           1          17  0.000000000000000E+000
 ac           1          18  0.000000000000000E+000
 ac           1          19  0.000000000000000E+000
 ac           1          20  0.000000000000000E+000
 ac           1          21  0.000000000000000E+000
 ac           1          22  0.000000000000000E+000
 ac           1          23  0.000000000000000E+000
 ac           1          24  0.000000000000000E+000
 ac           1          25  0.000000000000000E+000
 ICC in VMADELBLK           1
                         ------------------------------

===============================================================================
 
                      Writing intercell potential for impurity

                    -------------------------------------------------------
                         1 host atoms, LMPOT = 25 output up to LM = 9
                    -------------------------------------------------------
                                     i host lm  Vint
 
                                      1   1  1   0.000000
                                             2   0.000000
                                             3   0.000000
                                             4   0.000000
                                             5   0.000000
                                             6   0.000000
                                             7   0.000000
                                             8   0.000000
                                             9   0.000000
                    -------------------------------------------------------
===============================================================================

 KKRFLEX WRITEOUT
 T
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 ac2           1           1          25  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 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.    22.343768184  VAV INT.  -297.161014758  VMT ZERO    13.299503123
===============================================================================

 MIXSTR  0.000000000000000E+000
      rms-error for atom  1 :v+ + v- =  6.8735D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.4344D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  6.8738D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.23217954 p =  -431.44412691

       valence  contribution :  s =    16.43370149 p =     0.77142651
                                d =     2.48045859
                                ns     -0.01325060
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1883.00397045
                                   band energy per atom :   19.6723359959

     coulomb  contribution :   0    109.18144729  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.11903084
     --------------------------------------------------------------------
     tot. coulomb contribution :    109.30047813

     ex.-cor. contribution :   0    -18.48083635  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.01052273
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -18.47031362

     eff. pot. contribution     :   -700.04529124
     total double counting contribution                 :   -609.21512674
                                   sum of band energies :   19.6723359959
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2492.21909718
                                eV  :           -33908.63459248
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
