 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120416
 Skipped reading <SOCSCL> because <set_cheby_nosoc>= T or <decouple_spin_cheby>= T. Automatically use <SOCSCL>=0.
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 4:16
Total RMS(angles) [deg]:    0.000000
               Ne spin dn  Ne spin up    m_spin    m_orb   spin dn  spin up
          TOT  4.98688198  2.89720704   -2.0897   -0.0000  0.0000 -0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.115911
                    TOTAL mag. moment in unit cell =    -2.089675
                new E FERMI   0.7173523384  DOS(E_F) =    13.950734
      ITERATION   1 average rms-error : v+ + v- =  3.8560D-02
                                        v+ - v- =  1.3952D-03
TOTAL ENERGY in ryd. :            -2541.11848986

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 5: 0
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 852 allocations and 954 deallocations, remaining memory(B):-21199146
 Memory occupation peak: 39984 kB
 For the array: "lorbit_onel" in routine "calc_orbitalmoment"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
