 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231109085117
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/ 9 at  8:51:17
               Ne        
          TOT 11.03957562
      ITERATION   1 charge neutrality in unit cell =     0.039576
                new E FERMI   0.4087895014  DOS(E_F) =     7.121428
      ITERATION   1 average rms-error : v+ + v- =  1.4927D-01
TOTAL ENERGY in ryd. :            -3304.89005039

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2023/11/ 9 at  8:52:30
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 293 allocations and 414 deallocations, remaining memory(B):-38839786
 Memory occupation peak: 12093 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
