 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v3.1-1953-ga8f14635
  Compile options: gnu  
  serial number for files: JuKKR_v3.1-1953-ga8f14635_gnu_20231110121035
 Calling MADELUNG2D
 Exited MADELUNG2D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12:10:35
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00286404  0.00286404    0.0000
          TOT  0.00312687  0.00312687    0.0000
          TOT  0.11231884  0.11231884    0.0000
          TOT  9.72926933  9.72926933    0.0000
          TOT 14.67193799 14.67193799    0.0000
          TOT 16.10411019 16.10411019    0.0000
      ITERATION   1 charge neutrality in unit cell =  -155.753270
                    TOTAL mag. moment in unit cell =     0.000525
                new E FERMI   0.8081554207  DOS(E_F) =    13.541209
      ITERATION   1 average rms-error : v+ + v- =  2.9225D+01
                                        v+ - v- =  4.9583D-04
TOTAL ENERGY in ryd. :           -77880.70888439

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12:10:36
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 192 allocations and 313 deallocations, remaining memory(B):-24639350
 Memory occupation peak: 39236 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
