# serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833691     
 Born           2  2.520779163533567E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910783E-004
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950726005     
 Born           2  2.264772932125336E-004
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704897     
 Born           2  2.155663667379501E-004
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651081E-004
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435817220E-004
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840070000E-004
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872107554E-004
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066084393E-004
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498885     
 Born           2  1.036967376701467E-003
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385207E-003
 Born           2  6.079285848954927E-006
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534527749E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879616E-002
 Born           2  5.305162548177399E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580097191E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651441E-002
 Born           2  5.511107650795007E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187681750E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733866E-002
 Born           2  4.853345702654713E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833684     
 Born           2  2.520779163604006E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910776E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932125336E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704895     
 Born           2  2.155663667379501E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651084E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435805379E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840046333E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144510E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066158402E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498824     
 Born           2  1.036967376710558E-003
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385650E-003
 Born           2  6.079285851246696E-006
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548990E-005
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879521E-002
 Born           2  5.305162548176660E-005
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651441E-002
 Born           2  5.511107650795007E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702655005E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833684     
 Born           2  2.520779163604006E-004
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910776E-004
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932125336E-004
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704895     
 Born           2  2.155663667379497E-004
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651084E-004
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435805379E-004
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840046333E-004
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144521E-004
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066158402E-004
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498861     
 Born           2  1.036967376716013E-003
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385650E-003
 Born           2  6.079285850658305E-006
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548990E-005
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879522E-002
 Born           2  5.305162548176660E-005
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651442E-002
 Born           2  5.511107650795007E-005
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702655005E-005
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833691     
 Born           2  2.520779163533567E-004
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910775E-004
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932101778E-004
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704897     
 Born           2  2.155663667379503E-004
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054191     
 Born           2  2.061647667828372E-004
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627514E-002
 Born           2  1.987110706651079E-004
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373257E-002
 Born           2  1.941473435817223E-004
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840069994E-004
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144498E-004
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066060674E-004
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498700     
 Born           2  1.036967376600492E-003
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385208E-003
 Born           2  6.079285849606343E-006
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548943E-005
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879522E-002
 Born           2  5.305162548177399E-005
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651440E-002
 Born           2  5.511107650795000E-005
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702654713E-005
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655341994E-005
TBREF: GREF for energy:    1   -1.00000000    0.00397956
TBREF: GREF for energy:    2   -0.90000000    0.00397956
TBREF: GREF for energy:    3   -0.80000000    0.00397956
TBREF: GREF for energy:    4   -0.70000000    0.00397956
TBREF: GREF for energy:    5   -0.60000000    0.00397956
TBREF: GREF for energy:    6   -0.50000000    0.00397956
TBREF: GREF for energy:    7   -0.40000000    0.00397956
TBREF: GREF for energy:    8   -0.30000000    0.00397956
TBREF: GREF for energy:    9   -0.20000000    0.00397956
TBREF: GREF for energy:   10   -0.10000000    0.00397956
TBREF: GREF for energy:   11    0.00000000    0.00397956
TBREF: GREF for energy:   12    0.10000000    0.00397956
TBREF: GREF for energy:   13    0.20000000    0.00397956
TBREF: GREF for energy:   14    0.30000000    0.00397956
TBREF: GREF for energy:   15    0.40000000    0.00397956
TBREF: GREF for energy:   16    0.50000000    0.00397956
TBREF: GREF for energy:   17    0.60000000    0.00397956
TBREF: GREF for energy:   18    0.70000000    0.00397956
TBREF: GREF for energy:   19    0.80000000    0.00397956
TBREF: GREF for energy:   20    0.90000000    0.00397956
TBREF: GREF for energy:   21    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%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   2 ENERGY =  -0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   3 ENERGY =  -0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   4 ENERGY =  -0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   5 ENERGY =  -0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   6 ENERGY =  -0.500000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   7 ENERGY =  -0.400000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   8 ENERGY =  -0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   9 ENERGY =  -0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  10 ENERGY =  -0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  11 ENERGY =   0.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  12 ENERGY =   0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  13 ENERGY =   0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  14 ENERGY =   0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  15 ENERGY =   0.400000   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 =   0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  18 ENERGY =   0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  19 ENERGY =   0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  20 ENERGY =   0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  21 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   2425.80889450028     
 Born           1  0.126017625833691     
 Born           2  2.520779163533567E-004
 energy           2 (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910783E-004
 energy           3 (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950726005     
 Born           2  2.264772932125336E-004
 energy           4 (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704897     
 Born           2  2.155663667379501E-004
 energy           5 (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 energy           6 (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651081E-004
 energy           7 (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435817220E-004
 energy           8 (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840070000E-004
 energy           9 (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872107554E-004
 energy          10 (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066084393E-004
 energy          11 (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498885     
 Born           2  1.036967376701467E-003
 energy          12 (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385207E-003
 Born           2  6.079285848954927E-006
 energy          13 (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534527749E-005
 energy          14 (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879616E-002
 Born           2  5.305162548177399E-005
 energy          15 (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580097191E-005
 energy          16 (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 energy          17 (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651441E-002
 Born           2  5.511107650795007E-005
 energy          18 (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 energy          19 (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187681750E-005
 energy          20 (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733866E-002
 Born           2  4.853345702654713E-005
 energy          21 (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom           2
 energy           1 (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833684     
 Born           2  2.520779163604006E-004
 energy           2 (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910776E-004
 energy           3 (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932125336E-004
 energy           4 (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704895     
 Born           2  2.155663667379501E-004
 energy           5 (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 energy           6 (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651084E-004
 energy           7 (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435805379E-004
 energy           8 (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840046333E-004
 energy           9 (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144510E-004
 energy          10 (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066158402E-004
 energy          11 (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498824     
 Born           2  1.036967376710558E-003
 energy          12 (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385650E-003
 Born           2  6.079285851246696E-006
 energy          13 (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548990E-005
 energy          14 (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879521E-002
 Born           2  5.305162548176660E-005
 energy          15 (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 energy          16 (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 energy          17 (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651441E-002
 Born           2  5.511107650795007E-005
 energy          18 (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 energy          19 (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 energy          20 (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702655005E-005
 energy          21 (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom           3
 energy           1 (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833684     
 Born           2  2.520779163604006E-004
 energy           2 (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910776E-004
 energy           3 (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932125336E-004
 energy           4 (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704895     
 Born           2  2.155663667379497E-004
 energy           5 (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054189     
 Born           2  2.061647667828374E-004
 energy           6 (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627454E-002
 Born           2  1.987110706651084E-004
 energy           7 (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373198E-002
 Born           2  1.941473435805379E-004
 energy           8 (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840046333E-004
 energy           9 (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144521E-004
 energy          10 (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066158402E-004
 energy          11 (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498861     
 Born           2  1.036967376716013E-003
 energy          12 (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385650E-003
 Born           2  6.079285850658305E-006
 energy          13 (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548990E-005
 energy          14 (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879522E-002
 Born           2  5.305162548176660E-005
 energy          15 (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 energy          16 (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 energy          17 (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651442E-002
 Born           2  5.511107650795007E-005
 energy          18 (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 energy          19 (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 energy          20 (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702655005E-005
 energy          21 (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655342620E-005
 atom           4
 energy           1 (-1.00000000000000,3.979555316948575E-003)
 Born           0   2425.80889450028     
 Born           1  0.126017625833691     
 Born           2  2.520779163533567E-004
 energy           2 (-0.900000000000000,3.979555316948575E-003)
 Born           0   2283.97868849029     
 Born           1  0.119268917747402     
 Born           2  2.386819424910775E-004
 energy           3 (-0.800000000000000,3.979555316948575E-003)
 Born           0   2155.82231788502     
 Born           1  0.113070950725987     
 Born           2  2.264772932101778E-004
 energy           4 (-0.700000000000000,3.979555316948575E-003)
 Born           0   2042.68934402308     
 Born           1  0.107478329704897     
 Born           2  2.155663667379503E-004
 energy           5 (-0.600000000000000,3.979555316948575E-003)
 Born           0   1947.21131182979     
 Born           1  0.102596539054191     
 Born           2  2.061647667828372E-004
 energy           6 (-0.500000000000000,3.979555316948575E-003)
 Born           0   1874.58943700427     
 Born           1  9.863318058627514E-002
 Born           2  1.987110706651079E-004
 energy           7 (-0.400000000000000,3.979555316948575E-003)
 Born           0   1835.86924775734     
 Born           1  9.602842637373257E-002
 Born           2  1.941473435817223E-004
 energy           8 (-0.300000000000000,3.979555316948575E-003)
 Born           0   1858.00725017901     
 Born           1  9.585638360638726E-002
 Born           2  1.947833840069994E-004
 energy           9 (-0.200000000000000,3.979555316948575E-003)
 Born           0   2025.80911265223     
 Born           1  0.101498262435960     
 Born           2  2.079014872144498E-004
 energy          10 (-0.100000000000000,3.979555316948575E-003)
 Born           0   2804.46833400015     
 Born           1  0.131516386512460     
 Born           2  2.735142066060674E-004
 energy          11 (0.000000000000000E+000,3.979555316948575E-003)
 Born           0   12163.5222968108     
 Born           1  0.470614361498700     
 Born           2  1.036967376600492E-003
 energy          12 (0.100000000000000,3.979555316948575E-003)
 Born           0   507.403079345476     
 Born           1  2.553083994385208E-003
 Born           2  6.079285849606343E-006
 energy          13 (0.200000000000000,3.979555316948575E-003)
 Born           0   455.434476121754     
 Born           1  2.278523915438658E-002
 Born           2  4.148657534548943E-005
 energy          14 (0.300000000000000,3.979555316948575E-003)
 Born           0   398.744844896372     
 Born           1  2.799027938879522E-002
 Born           2  5.305162548177399E-005
 energy          15 (0.400000000000000,3.979555316948575E-003)
 Born           0   370.880305602144     
 Born           1  2.928195976460083E-002
 Born           2  5.624971580126749E-005
 energy          16 (0.500000000000000,3.979555316948575E-003)
 Born           0   384.118885409325     
 Born           1  2.912883929984843E-002
 Born           2  5.636202030465978E-005
 energy          17 (0.600000000000000,3.979555316948575E-003)
 Born           0   379.908648142724     
 Born           1  2.834009989651440E-002
 Born           2  5.511107650795000E-005
 energy          18 (0.700000000000000,3.979555316948575E-003)
 Born           0   366.956953008854     
 Born           1  2.724629497592819E-002
 Born           2  5.319805473843188E-005
 energy          19 (0.800000000000000,3.979555316948575E-003)
 Born           0   349.431909371316     
 Born           1  2.600188410153041E-002
 Born           2  5.094975187680455E-005
 energy          20 (0.900000000000000,3.979555316948575E-003)
 Born           0   329.529131885345     
 Born           1  2.468610068733796E-002
 Born           2  4.853345702654713E-005
 energy          21 (1.00000000000000,3.979555316948575E-003)
 Born           0   308.491630331793     
 Born           1  2.334265712190067E-002
 Born           2  4.604127655341994E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne         
   ========================== 
      1   s =  1.52843516
          p =  1.79461999
          d =  9.34351765
          ns  -0.02895321
          ------------------- 
          TOT 12.63761960
   ========================== 
      2   s =  1.52843516
          p =  1.79461999
          d =  9.34351765
          ns  -0.02895321
          ------------------- 
          TOT 12.63761960
   ========================== 
      3   s =  1.52843516
          p =  1.79461999
          d =  9.34351765
          ns  -0.02895321
          ------------------- 
          TOT 12.63761960
   ========================== 
      4   s =  1.52843516
          p =  1.79461999
          d =  9.34351765
          ns  -0.02895321
          ------------------- 
          TOT 12.63761960
 
############################################
 
 Sum of valence charges of atoms (local summation)   50.5504784149687     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 12.637620
  =============================================================================
  Atom    2 charge in wigner seitz cell = 12.637620
  =============================================================================
  Atom    3 charge in wigner seitz cell = 12.637620
  =============================================================================
  Atom    4 charge in wigner seitz cell = 12.637620
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =  -137.449522
 
                old E Fermi   1.0000000000 Delta E_F =  -0.50000000E-01
                new E FERMI   1.0500000000  DOS(E_F) =     3.672746
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -34.362380     0.000000
                            2  -34.362380     0.000000
                            3  -34.362380     0.000000
                            4  -34.362380     0.000000
 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           0           1           1
 in espcb:           5           1           1           1
 in espcb:           6           1           1           1
 in espcb:           7           1           1           1
 in espcb:           8           2           1           1
 in espcb:           1           0           2           2
 in espcb:           2           0           2           2
 in espcb:           3           0           2           2
 in espcb:           4           0           2           2
 in espcb:           5           1           2           2
 in espcb:           6           1           2           2
 in espcb:           7           1           2           2
 in espcb:           8           2           2           2
 in espcb:           1           0           3           3
 in espcb:           2           0           3           3
 in espcb:           3           0           3           3
 in espcb:           4           0           3           3
 in espcb:           5           1           3           3
 in espcb:           6           1           3           3
 in espcb:           7           1           3           3
 in espcb:           8           2           3           3
 in espcb:           1           0           4           4
 in espcb:           2           0           4           4
 in espcb:           3           0           4           4
 in espcb:           4           0           4           4
 in espcb:           5           1           4           4
 in espcb:           6           1           4           4
 in espcb:           7           1           4           4
 in espcb:           8           2           4           4
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
  VOL INT.   137.183549947  VAV INT. -3267.463119744  VMT ZERO    23.818184622
===============================================================================

 MIXSTR  0.000000000000000E+000
      rms-error for atom  1 :v+ + v- =  1.2977D+01
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.1618D-01
      rms-error for atom  2 :v+ + v- =  1.2977D+01
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.1618D-01
      rms-error for atom  3 :v+ + v- =  1.2977D+01
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.1618D-01
      rms-error for atom  4 :v+ + v- =  1.2977D+01
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.1618D-01
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.2977D+01
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -4399.29685460 p = -1758.52538659
                                d =  -265.12992496
       valence  contribution :  s =    34.88476902 p =     0.87741498
                                d =     0.19047837
                                ns     -0.00658985
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6387.00609363
                                   band energy per atom :   35.9460725204

     coulomb  contribution :   0     47.26272643  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.32390625
     --------------------------------------------------------------------
     tot. coulomb contribution :     47.58663269

     ex.-cor. contribution :   0    -12.94809527  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.01085169
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -12.95894696

     eff. pot. contribution     :   -817.60510837
     total double counting contribution                 :   -782.97742264

   Total contribution of atom  1 = -7169.98351627
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -4399.29685460 p = -1758.52538659
                                d =  -265.12992496
       valence  contribution :  s =    34.88476902 p =     0.87741498
                                d =     0.19047837
                                ns     -0.00658985
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6387.00609363
                                   band energy per atom :   35.9460725204

     coulomb  contribution :   0     47.26272643  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.32390625
     --------------------------------------------------------------------
     tot. coulomb contribution :     47.58663269

     ex.-cor. contribution :   0    -12.94809527  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.01085169
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -12.95894696

     eff. pot. contribution     :   -817.60510837
     total double counting contribution                 :   -782.97742264

   Total contribution of atom  2 = -7169.98351627
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -4399.29685460 p = -1758.52538659
                                d =  -265.12992496
       valence  contribution :  s =    34.88476902 p =     0.87741498
                                d =     0.19047837
                                ns     -0.00658985
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6387.00609363
                                   band energy per atom :   35.9460725204

     coulomb  contribution :   0     47.26272643  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.32390625
     --------------------------------------------------------------------
     tot. coulomb contribution :     47.58663269

     ex.-cor. contribution :   0    -12.94809527  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.01085169
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -12.95894696

     eff. pot. contribution     :   -817.60510837
     total double counting contribution                 :   -782.97742264

   Total contribution of atom  3 = -7169.98351627
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -4399.29685460 p = -1758.52538659
                                d =  -265.12992496
       valence  contribution :  s =    34.88476902 p =     0.87741498
                                d =     0.19047837
                                ns     -0.00658985
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6387.00609363
                                   band energy per atom :   35.9460725204

     coulomb  contribution :   0     47.26272643  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.32390625
     --------------------------------------------------------------------
     tot. coulomb contribution :     47.58663269

     ex.-cor. contribution :   0    -12.94809527  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.01085169
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -12.95894696

     eff. pot. contribution     :   -817.60510837
     total double counting contribution                 :   -782.97742264

   Total contribution of atom  4 = -7169.98351627
   ----------------------------------------------------------------------
                                   sum of band energies :  143.7842900814
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :           -28679.93406508
                                eV  :          -390213.44690262
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
