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_20210416154416

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

 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 15:44:16
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07455377  2.92478657   -2.1498
      ITERATION   1 charge neutrality in unit cell =    -0.000660
                    TOTAL mag. moment in unit cell =    -2.149767
                new E FERMI   0.6994681880  DOS(E_F) =    15.325462
      ITERATION   1 average rms-error : v+ + v- =  7.7172D-03
                                        v+ - v- =  1.6501D-05
TOTAL ENERGY in ryd. :            -2541.12657534

Iteration finished on 2021/ 4/16 at 15:44:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07193756  2.92411127   -2.1478
      ITERATION   2 charge neutrality in unit cell =    -0.003951
                    TOTAL mag. moment in unit cell =    -2.147826
                new E FERMI   0.6997254569  DOS(E_F) =    15.358135
      ITERATION   2 average rms-error : v+ + v- =  7.3071D-03
                                        v+ - v- =  5.6537D-06
TOTAL ENERGY in ryd. :            -2541.12655891

Iteration finished on 2021/ 4/16 at 15:44:21
               Ne spin dn  Ne spin up    m_spin
          TOT  5.02082034  2.90799265   -2.1128
      ITERATION   3 charge neutrality in unit cell =    -0.071187
                    TOTAL mag. moment in unit cell =    -2.112828
                new E FERMI   0.7041295356  DOS(E_F) =    16.163882
      ITERATION   3 average rms-error : v+ + v- =  7.8506D-04
                                        v+ - v- =  3.3891D-04
TOTAL ENERGY in ryd. :            -2541.12640814

Iteration finished on 2021/ 4/16 at 15:44:24
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06249436  2.92194370   -2.1406
      ITERATION   4 charge neutrality in unit cell =    -0.015562
                    TOTAL mag. moment in unit cell =    -2.140551
                new E FERMI   0.7051347017  DOS(E_F) =    15.481956
      ITERATION   4 average rms-error : v+ + v- =  2.3098D-04
                                        v+ - v- =  2.9486D-05
TOTAL ENERGY in ryd. :            -2541.12641942

Iteration finished on 2021/ 4/16 at 15:44:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07113936  2.92420516   -2.1469
      ITERATION   5 charge neutrality in unit cell =    -0.004655
                    TOTAL mag. moment in unit cell =    -2.146934
                new E FERMI   0.7054376796  DOS(E_F) =    15.365738
      ITERATION   5 average rms-error : v+ + v- =  2.6765D-04
                                        v+ - v- =  5.4454D-05
TOTAL ENERGY in ryd. :            -2541.12645735

Iteration finished on 2021/ 4/16 at 15:44:29
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07181546  2.92427994   -2.1475
      ITERATION   6 charge neutrality in unit cell =    -0.003905
                    TOTAL mag. moment in unit cell =    -2.147536
                new E FERMI   0.7056919958  DOS(E_F) =    15.353331
      ITERATION   6 average rms-error : v+ + v- =  1.1816D-04
                                        v+ - v- =  3.6362D-05
TOTAL ENERGY in ryd. :            -2541.12647281

Iteration finished on 2021/ 4/16 at 15:44:32
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07588269  2.92508944   -2.1508
      ITERATION   7 charge neutrality in unit cell =     0.000972
                    TOTAL mag. moment in unit cell =    -2.150793
                new E FERMI   0.7056284904  DOS(E_F) =    15.307854
      ITERATION   7 average rms-error : v+ + v- =  1.3735D-04
                                        v+ - v- =  4.4478D-05
TOTAL ENERGY in ryd. :            -2541.12649201

Iteration finished on 2021/ 4/16 at 15:44:34
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07489500  2.92479857   -2.1501
      ITERATION   8 charge neutrality in unit cell =    -0.000306
                    TOTAL mag. moment in unit cell =    -2.150096
                new E FERMI   0.7056484920  DOS(E_F) =    15.320103
      ITERATION   8 average rms-error : v+ + v- =  4.5072D-05
                                        v+ - v- =  2.8943D-05
TOTAL ENERGY in ryd. :            -2541.12648942

Iteration finished on 2021/ 4/16 at 15:44:37
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07514744  2.92456503   -2.1506
      ITERATION   9 charge neutrality in unit cell =    -0.000288
                    TOTAL mag. moment in unit cell =    -2.150582
                new E FERMI   0.7056672595  DOS(E_F) =    15.320853
      ITERATION   9 average rms-error : v+ + v- =  2.3262D-05
                                        v+ - v- =  6.2368D-06
TOTAL ENERGY in ryd. :            -2541.12649342

Iteration finished on 2021/ 4/16 at 15:44:40
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07537515  2.92440786   -2.1510
      ITERATION  10 charge neutrality in unit cell =    -0.000217
                    TOTAL mag. moment in unit cell =    -2.150967
                new E FERMI   0.7056814223  DOS(E_F) =    15.320877
      ITERATION  10 average rms-error : v+ + v- =  7.3079D-05
                                        v+ - v- =  1.6962D-05
TOTAL ENERGY in ryd. :            -2541.12649650

Iteration finished on 2021/ 4/16 at 15:44:42
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07574967  2.92466065   -2.1511
      ITERATION  11 charge neutrality in unit cell =     0.000410
                    TOTAL mag. moment in unit cell =    -2.151089
                new E FERMI   0.7056546293  DOS(E_F) =    15.314420
      ITERATION  11 average rms-error : v+ + v- =  1.3043D-05
                                        v+ - v- =  4.7293D-06
TOTAL ENERGY in ryd. :            -2541.12649579

Iteration finished on 2021/ 4/16 at 15:44:45
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07551203  2.92453651   -2.1510
      ITERATION  12 charge neutrality in unit cell =     0.000049
                    TOTAL mag. moment in unit cell =    -2.150976
                new E FERMI   0.7056514600  DOS(E_F) =    15.318228
      ITERATION  12 average rms-error : v+ + v- =  7.7297D-06
                                        v+ - v- =  3.1753D-06
TOTAL ENERGY in ryd. :            -2541.12649524

Iteration finished on 2021/ 4/16 at 15:44:48
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07547301  2.92453524   -2.1509
      ITERATION  13 charge neutrality in unit cell =     0.000008
                    TOTAL mag. moment in unit cell =    -2.150938
                new E FERMI   0.7056509219  DOS(E_F) =    15.318620
      ITERATION  13 average rms-error : v+ + v- =  7.4279D-06
                                        v+ - v- =  2.7791D-06
TOTAL ENERGY in ryd. :            -2541.12649498

Iteration finished on 2021/ 4/16 at 15:44:50
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07546696  2.92454728   -2.1509
      ITERATION  14 charge neutrality in unit cell =     0.000014
                    TOTAL mag. moment in unit cell =    -2.150920
                new E FERMI   0.7056499921  DOS(E_F) =    15.318523
      ITERATION  14 average rms-error : v+ + v- =  3.8679D-06
                                        v+ - v- =  1.5190D-06
TOTAL ENERGY in ryd. :            -2541.12649479

Iteration finished on 2021/ 4/16 at 15:44:53
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07545452  2.92455304   -2.1509
      ITERATION  15 charge neutrality in unit cell =     0.000008
                    TOTAL mag. moment in unit cell =    -2.150901
                new E FERMI   0.7056494985  DOS(E_F) =    15.318570
      ITERATION  15 average rms-error : v+ + v- =  2.1527D-06
                                        v+ - v- =  8.0680D-07
TOTAL ENERGY in ryd. :            -2541.12649464

Iteration finished on 2021/ 4/16 at 15:44:56
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07544802  2.92455853   -2.1509
      ITERATION  16 charge neutrality in unit cell =     0.000007
                    TOTAL mag. moment in unit cell =    -2.150889
                new E FERMI   0.7056490711  DOS(E_F) =    15.318557
      ITERATION  16 average rms-error : v+ + v- =  5.3158D-07
                                        v+ - v- =  1.8263D-07
TOTAL ENERGY in ryd. :            -2541.12649454

Iteration finished on 2021/ 4/16 at 15:44:58
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07544393  2.92455931   -2.1509
      ITERATION  17 charge neutrality in unit cell =     0.000003
                    TOTAL mag. moment in unit cell =    -2.150885
                new E FERMI   0.7056488595  DOS(E_F) =    15.318586
      ITERATION  17 average rms-error : v+ + v- =  1.1054D-07
                                        v+ - v- =  4.0672D-08
TOTAL ENERGY in ryd. :            -2541.12649450

Iteration finished on 2021/ 4/16 at 15:45: 1
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07544195  2.92455882   -2.1509
      ITERATION  18 charge neutrality in unit cell =     0.000001
                    TOTAL mag. moment in unit cell =    -2.150883
                new E FERMI   0.7056488091  DOS(E_F) =    15.318611
      ITERATION  18 average rms-error : v+ + v- =  1.4466D-07
                                        v+ - v- =  5.5668D-08
TOTAL ENERGY in ryd. :            -2541.12649449

Iteration finished on 2021/ 4/16 at 15:45: 3
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07544128  2.92455936   -2.1509
      ITERATION  19 charge neutrality in unit cell =     0.000001
                    TOTAL mag. moment in unit cell =    -2.150882
                new E FERMI   0.7056487675  DOS(E_F) =    15.318611
      ITERATION  19 average rms-error : v+ + v- =  1.2730D-08
                                        v+ - v- =  5.0253D-09
TOTAL ENERGY in ryd. :            -2541.12649448

Iteration finished on 2021/ 4/16 at 15:45: 6
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07544088  2.92455927   -2.1509
      ITERATION  20 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =    -2.150882
                new E FERMI   0.7056487578  DOS(E_F) =    15.318616
      ITERATION  20 average rms-error : v+ + v- =  6.4319D-09
                                        v+ - v- =  2.5297D-09
TOTAL ENERGY in ryd. :            -2541.12649447

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2021/ 4/16 at 15:45: 9
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 785 allocations and 850 deallocations, remaining memory(B):-10502298
 Memory occupation peak: 39748 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
