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_20210416154704

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

 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 15:47: 4
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07266635  2.91896100   -2.1537
      ITERATION   1 charge neutrality in unit cell =    -0.008373
                    TOTAL mag. moment in unit cell =    -2.153705
                new E FERMI   0.7061972932  DOS(E_F) =    15.263633
      ITERATION   1 average rms-error : v+ + v- =  3.6003D-03
                                        v+ - v- =  6.7628D-05
TOTAL ENERGY in ryd. :            -2541.12960378

Iteration finished on 2021/ 4/16 at 15:47: 9
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07279906  2.91940906   -2.1534
      ITERATION   2 charge neutrality in unit cell =    -0.007792
                    TOTAL mag. moment in unit cell =    -2.153390
                new E FERMI   0.7067081411  DOS(E_F) =    15.252823
      ITERATION   2 average rms-error : v+ + v- =  2.9062D-03
                                        v+ - v- =  6.0391D-05
TOTAL ENERGY in ryd. :            -2541.12962731

Iteration finished on 2021/ 4/16 at 15:47:15
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05495437  2.91513483   -2.1398
      ITERATION   3 charge neutrality in unit cell =    -0.029911
                    TOTAL mag. moment in unit cell =    -2.139820
                new E FERMI   0.7086454376  DOS(E_F) =    15.439450
      ITERATION   3 average rms-error : v+ + v- =  3.4550D-04
                                        v+ - v- =  6.5265D-05
TOTAL ENERGY in ryd. :            -2541.12970600

Iteration finished on 2021/ 4/16 at 15:47:20
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07662078  2.92221984   -2.1544
      ITERATION   4 charge neutrality in unit cell =    -0.001159
                    TOTAL mag. moment in unit cell =    -2.154401
                new E FERMI   0.7087218635  DOS(E_F) =    15.169934
      ITERATION   4 average rms-error : v+ + v- =  3.8256D-04
                                        v+ - v- =  4.5498D-05
TOTAL ENERGY in ryd. :            -2541.12967699

Iteration finished on 2021/ 4/16 at 15:47:25
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07416711  2.92167715   -2.1525
      ITERATION   5 charge neutrality in unit cell =    -0.004156
                    TOTAL mag. moment in unit cell =    -2.152490
                new E FERMI   0.7089953717  DOS(E_F) =    15.194196
      ITERATION   5 average rms-error : v+ + v- =  6.8461D-05
                                        v+ - v- =  3.5161D-05
TOTAL ENERGY in ryd. :            -2541.12968043

Iteration finished on 2021/ 4/16 at 15:47:31
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07714908  2.92263041   -2.1545
      ITERATION   6 charge neutrality in unit cell =    -0.000221
                    TOTAL mag. moment in unit cell =    -2.154519
                new E FERMI   0.7090099184  DOS(E_F) =    15.158335
      ITERATION   6 average rms-error : v+ + v- =  1.1078D-04
                                        v+ - v- =  4.7632D-05
TOTAL ENERGY in ryd. :            -2541.12967998

Iteration finished on 2021/ 4/16 at 15:47:36
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07730358  2.92249727   -2.1548
      ITERATION   7 charge neutrality in unit cell =    -0.000199
                    TOTAL mag. moment in unit cell =    -2.154806
                new E FERMI   0.7090230581  DOS(E_F) =    15.156063
      ITERATION   7 average rms-error : v+ + v- =  7.4014D-05
                                        v+ - v- =  3.7075D-05
TOTAL ENERGY in ryd. :            -2541.12967891

Iteration finished on 2021/ 4/16 at 15:47:41
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07744073  2.92251717   -2.1549
      ITERATION   8 charge neutrality in unit cell =    -0.000042
                    TOTAL mag. moment in unit cell =    -2.154924
                new E FERMI   0.7090258359  DOS(E_F) =    15.154381
      ITERATION   8 average rms-error : v+ + v- =  7.0704D-05
                                        v+ - v- =  3.6234D-05
TOTAL ENERGY in ryd. :            -2541.12967887

Iteration finished on 2021/ 4/16 at 15:47:46
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07755204  2.92233231   -2.1552
      ITERATION   9 charge neutrality in unit cell =    -0.000116
                    TOTAL mag. moment in unit cell =    -2.155220
                new E FERMI   0.7090334684  DOS(E_F) =    15.153181
      ITERATION   9 average rms-error : v+ + v- =  4.5908D-05
                                        v+ - v- =  2.4959D-05
TOTAL ENERGY in ryd. :            -2541.12967892

Iteration finished on 2021/ 4/16 at 15:47:52
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07789246  2.92199422   -2.1559
      ITERATION  10 charge neutrality in unit cell =    -0.000113
                    TOTAL mag. moment in unit cell =    -2.155898
                new E FERMI   0.7090409488  DOS(E_F) =    15.149397
      ITERATION  10 average rms-error : v+ + v- =  8.6831D-06
                                        v+ - v- =  4.6305D-06
TOTAL ENERGY in ryd. :            -2541.12967872

Iteration finished on 2021/ 4/16 at 15:47:57
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07791661  2.92204258   -2.1559
      ITERATION  11 charge neutrality in unit cell =    -0.000041
                    TOTAL mag. moment in unit cell =    -2.155874
                new E FERMI   0.7090436426  DOS(E_F) =    15.149004
      ITERATION  11 average rms-error : v+ + v- =  8.9514D-06
                                        v+ - v- =  6.5772D-06
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48: 2
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806173  2.92193395   -2.1561
      ITERATION  12 charge neutrality in unit cell =    -0.000004
                    TOTAL mag. moment in unit cell =    -2.156128
                new E FERMI   0.7090439275  DOS(E_F) =    15.147395
      ITERATION  12 average rms-error : v+ + v- =  5.1954D-07
                                        v+ - v- =  1.8562D-07
TOTAL ENERGY in ryd. :            -2541.12967878

Iteration finished on 2021/ 4/16 at 15:48: 8
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806448  2.92193238   -2.1561
      ITERATION  13 charge neutrality in unit cell =    -0.000003
                    TOTAL mag. moment in unit cell =    -2.156132
                new E FERMI   0.7090441351  DOS(E_F) =    15.147362
      ITERATION  13 average rms-error : v+ + v- =  9.4076D-07
                                        v+ - v- =  2.7972D-07
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48:13
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806803  2.92193747   -2.1561
      ITERATION  14 charge neutrality in unit cell =     0.000006
                    TOTAL mag. moment in unit cell =    -2.156131
                new E FERMI   0.7090437716  DOS(E_F) =    15.147318
      ITERATION  14 average rms-error : v+ + v- =  5.6586D-08
                                        v+ - v- =  3.2314D-08
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48:18
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806421  2.92193636   -2.1561
      ITERATION  15 charge neutrality in unit cell =     0.000001
                    TOTAL mag. moment in unit cell =    -2.156128
                new E FERMI   0.7090437333  DOS(E_F) =    15.147365
      ITERATION  15 average rms-error : v+ + v- =  7.4803D-08
                                        v+ - v- =  4.1733D-08
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48:23
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806350  2.92193663   -2.1561
      ITERATION  16 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =    -2.156127
                new E FERMI   0.7090437246  DOS(E_F) =    15.147374
      ITERATION  16 average rms-error : v+ + v- =  3.9376D-08
                                        v+ - v- =  2.0557D-08
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48:29
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806337  2.92193668   -2.1561
      ITERATION  17 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =    -2.156127
                new E FERMI   0.7090437217  DOS(E_F) =    15.147375
      ITERATION  17 average rms-error : v+ + v- =  3.1789D-08
                                        v+ - v- =  1.6894D-08
TOTAL ENERGY in ryd. :            -2541.12967877

Iteration finished on 2021/ 4/16 at 15:48:34
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07806309  2.92193704   -2.1561
      ITERATION  18 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =    -2.156126
                new E FERMI   0.7090437126  DOS(E_F) =    15.147378
      ITERATION  18 average rms-error : v+ + v- =  9.6748D-09
                                        v+ - v- =  4.7785D-09
TOTAL ENERGY in ryd. :            -2541.12967877

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2021/ 4/16 at 15:48:39
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 937 allocations and 1008 deallocations, remaining memory(B):-13482042
 Memory occupation peak: 36838 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
