iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! Most output written to output.myrank.txt files !!!
 !!! please check these files as well               !!!
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2021

  Code version: v3.1-1736-gb72ea30
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1736-gb72ea30_intel_20210416154101

*******************************************************************************

 Number of OpenMP threads used:    1

*******************************************************************************

 Number of MPI ranks used:   12

*******************************************************************************

 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2021/ 4/16 at 15:41: 1
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07126876  2.92412961   -2.1471
      ITERATION   1 charge neutrality in unit cell =    -0.004602
                    TOTAL mag. moment in unit cell =    -2.147139
                new E FERMI   0.6960759343  DOS(E_F) =    15.363591
      ITERATION   1 average rms-error : v+ + v- =  1.2032D-02
                                        v+ - v- =  5.4231D-06
TOTAL ENERGY in ryd. :            -2541.12659704

Iteration finished on 2021/ 4/16 at 15:41: 4
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07139247  2.92414734   -2.1472
      ITERATION   2 charge neutrality in unit cell =    -0.004460
                    TOTAL mag. moment in unit cell =    -2.147245
                new E FERMI   0.6963662687  DOS(E_F) =    15.362258
      ITERATION   2 average rms-error : v+ + v- =  1.1669D-02
                                        v+ - v- =  5.2570D-06
TOTAL ENERGY in ryd. :            -2541.12659464

Iteration finished on 2021/ 4/16 at 15:41: 6
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07151253  2.92416418   -2.1473
      ITERATION   3 charge neutrality in unit cell =    -0.004323
                    TOTAL mag. moment in unit cell =    -2.147348
                new E FERMI   0.6966477148  DOS(E_F) =    15.360967
      ITERATION   3 average rms-error : v+ + v- =  1.1318D-02
                                        v+ - v- =  5.0962D-06
TOTAL ENERGY in ryd. :            -2541.12659226

Iteration finished on 2021/ 4/16 at 15:41: 9
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07162906  2.92418020   -2.1474
      ITERATION   4 charge neutrality in unit cell =    -0.004191
                    TOTAL mag. moment in unit cell =    -2.147449
                new E FERMI   0.6969205545  DOS(E_F) =    15.359717
      ITERATION   4 average rms-error : v+ + v- =  1.0977D-02
                                        v+ - v- =  4.9404D-06
TOTAL ENERGY in ryd. :            -2541.12658991

Iteration finished on 2021/ 4/16 at 15:41:12
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07174215  2.92419545   -2.1475
      ITERATION   5 charge neutrality in unit cell =    -0.004062
                    TOTAL mag. moment in unit cell =    -2.147547
                new E FERMI   0.6971850595  DOS(E_F) =    15.358505
      ITERATION   5 average rms-error : v+ + v- =  1.0646D-02
                                        v+ - v- =  4.7896D-06
TOTAL ENERGY in ryd. :            -2541.12658759

Iteration finished on 2021/ 4/16 at 15:41:14
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07185191  2.92420997   -2.1476
      ITERATION   6 charge neutrality in unit cell =    -0.003938
                    TOTAL mag. moment in unit cell =    -2.147642
                new E FERMI   0.6974414920  DOS(E_F) =    15.357330
      ITERATION   6 average rms-error : v+ + v- =  1.0326D-02
                                        v+ - v- =  4.6435D-06
TOTAL ENERGY in ryd. :            -2541.12658530

Iteration finished on 2021/ 4/16 at 15:41:17
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07195844  2.92422381   -2.1477
      ITERATION   7 charge neutrality in unit cell =    -0.003818
                    TOTAL mag. moment in unit cell =    -2.147735
                new E FERMI   0.6976901049  DOS(E_F) =    15.356191
      ITERATION   7 average rms-error : v+ + v- =  1.0015D-02
                                        v+ - v- =  4.5020D-06
TOTAL ENERGY in ryd. :            -2541.12658304

Iteration finished on 2021/ 4/16 at 15:41:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07206183  2.92423701   -2.1478
      ITERATION   8 charge neutrality in unit cell =    -0.003701
                    TOTAL mag. moment in unit cell =    -2.147825
                new E FERMI   0.6979311424  DOS(E_F) =    15.355087
      ITERATION   8 average rms-error : v+ + v- =  9.7133D-03
                                        v+ - v- =  4.3649D-06
TOTAL ENERGY in ryd. :            -2541.12658082

Iteration finished on 2021/ 4/16 at 15:41:22
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07216219  2.92424961   -2.1479
      ITERATION   9 charge neutrality in unit cell =    -0.003588
                    TOTAL mag. moment in unit cell =    -2.147913
                new E FERMI   0.6981648404  DOS(E_F) =    15.354016
      ITERATION   9 average rms-error : v+ + v- =  9.4208D-03
                                        v+ - v- =  4.2320D-06
TOTAL ENERGY in ryd. :            -2541.12657863

Iteration finished on 2021/ 4/16 at 15:41:25
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07225959  2.92426164   -2.1480
      ITERATION  10 charge neutrality in unit cell =    -0.003479
                    TOTAL mag. moment in unit cell =    -2.147998
                new E FERMI   0.6983914267  DOS(E_F) =    15.352977
      ITERATION  10 average rms-error : v+ + v- =  9.1372D-03
                                        v+ - v- =  4.1033D-06
TOTAL ENERGY in ryd. :            -2541.12657649

Iteration finished on 2021/ 4/16 at 15:41:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07235412  2.92427313   -2.1481
      ITERATION  11 charge neutrality in unit cell =    -0.003373
                    TOTAL mag. moment in unit cell =    -2.148081
                new E FERMI   0.6986111217  DOS(E_F) =    15.351969
      ITERATION  11 average rms-error : v+ + v- =  8.8621D-03
                                        v+ - v- =  3.9786D-06
TOTAL ENERGY in ryd. :            -2541.12657438

Iteration finished on 2021/ 4/16 at 15:41:30
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07244587  2.92428411   -2.1482
      ITERATION  12 charge neutrality in unit cell =    -0.003270
                    TOTAL mag. moment in unit cell =    -2.148162
                new E FERMI   0.6988241383  DOS(E_F) =    15.350991
      ITERATION  12 average rms-error : v+ + v- =  8.5953D-03
                                        v+ - v- =  3.8577D-06
TOTAL ENERGY in ryd. :            -2541.12657230

Iteration finished on 2021/ 4/16 at 15:41:33
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07253492  2.92429462   -2.1482
      ITERATION  13 charge neutrality in unit cell =    -0.003170
                    TOTAL mag. moment in unit cell =    -2.148240
                new E FERMI   0.6990306825  DOS(E_F) =    15.350042
      ITERATION  13 average rms-error : v+ + v- =  8.3366D-03
                                        v+ - v- =  3.7405D-06
TOTAL ENERGY in ryd. :            -2541.12657027

Iteration finished on 2021/ 4/16 at 15:41:35
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07262135  2.92430466   -2.1483
      ITERATION  14 charge neutrality in unit cell =    -0.003074
                    TOTAL mag. moment in unit cell =    -2.148317
                new E FERMI   0.6992309537  DOS(E_F) =    15.349121
      ITERATION  14 average rms-error : v+ + v- =  8.0857D-03
                                        v+ - v- =  3.6270D-06
TOTAL ENERGY in ryd. :            -2541.12656828

Iteration finished on 2021/ 4/16 at 15:41:38
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07270523  2.92431428   -2.1484
      ITERATION  15 charge neutrality in unit cell =    -0.002980
                    TOTAL mag. moment in unit cell =    -2.148391
                new E FERMI   0.6994251446  DOS(E_F) =    15.348228
      ITERATION  15 average rms-error : v+ + v- =  7.8423D-03
                                        v+ - v- =  3.5169D-06
TOTAL ENERGY in ryd. :            -2541.12656632

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2021/ 4/16 at 15:41:40
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 625 allocations and 705 deallocations, remaining memory(B):-17951658
 Memory occupation peak: 32473 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
