

 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: Si8                                     
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.2963: real time    0.2963
    FORLOC:  cpu time    0.0049: real time    0.0049
    FORNL :  cpu time    0.9680: real time    0.9681
    STRESS:  cpu time    3.5438: real time    3.5442
    FORCOR:  cpu time    0.0514: real time    0.0514
    FORHAR:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.17272    13.17272    13.17272
  Ewald    -302.59373  -302.59373  -302.59373     0.00000     0.00000    -0.00000
  Hartree    20.22818    20.22818    20.22818    -0.00000     0.00000    -0.00001
  E(xc)    -100.98430  -100.98430  -100.98430     0.00000    -0.00000     0.00000
  Local    -118.00021  -118.00021  -118.00020     0.00001    -0.00000     0.00002
  n-local   309.78388   309.78388   309.78388    -0.00000     0.00000    -0.00000
  augment   -46.59684   -46.59684   -46.59684    -0.00000    -0.00000    -0.00000
  Kinetic   224.99250   224.99250   224.99250     0.00000     0.00000     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00220     0.00220     0.00220     0.00001     0.00000     0.00002
  in kB       0.02151     0.02155     0.02156     0.00008     0.00001     0.00019
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      650.00
  volume of cell :      163.55
      direct lattice vectors                 reciprocal lattice vectors
     5.468728000  0.000000000  0.000000000     0.182857878  0.000000000  0.000000000
     0.000000000  5.468728000  0.000000000     0.000000000  0.182857878  0.000000000
     0.000000000  0.000000000  5.468728000     0.000000000  0.000000000  0.182857878

  length of vectors
     5.468728000  5.468728000  5.468728000     0.182857878  0.182857878  0.182857878


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.236E-04 -.111E-04 -.458E-04   0.249E-13 0.107E-13 -.355E-14   -.871E-05 -.478E-05 0.920E-05   0.337E-04 0.158E-04 0.387E-04
   -.255E-04 -.104E-04 -.182E-04   0.180E-13 0.384E-14 -.710E-14   0.241E-05 0.915E-05 -.846E-06   0.256E-04 0.474E-05 0.222E-04
   -.805E-04 0.107E-05 0.374E-04   0.107E-13 0.355E-14 0.000E+00   0.146E-04 0.648E-05 -.650E-05   0.733E-04 -.793E-05 -.346E-04
   -.760E-05 -.183E-04 -.565E-05   0.341E-14 -.357E-14 -.362E-14   -.135E-05 0.548E-05 0.133E-04   0.888E-05 0.154E-04 -.541E-05
   0.555E-04 0.406E-05 0.204E-04   0.355E-14 0.355E-14 0.355E-14   -.750E-05 -.781E-05 0.356E-05   -.512E-04 0.202E-05 -.277E-04
   -.321E-05 0.309E-04 0.493E-04   -.178E-13 -.350E-14 -.718E-16   0.836E-05 -.964E-05 -.109E-04   -.534E-05 -.228E-04 -.407E-04
   0.481E-04 0.281E-04 -.852E-05   -.107E-13 -.355E-14 0.711E-14   -.257E-05 -.775E-05 -.798E-05   -.479E-04 -.223E-04 0.139E-04
   0.234E-04 -.320E-04 -.298E-04   -.320E-13 -.106E-13 0.356E-14   -.448E-05 0.995E-05 0.233E-05   -.207E-04 0.245E-04 0.287E-04
 -----------------------------------------------------------------------------------------------
   -.134E-04 -.763E-05 -.867E-06   0.124E-15 0.361E-15 -.131E-15   0.759E-06 0.107E-05 0.221E-05   0.165E-04 0.934E-05 -.503E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36718      1.36718      1.36718         0.000001     -0.000000      0.000003
      2.73436      2.73436      0.00000         0.000002      0.000003      0.000004
      1.36718      4.10155      4.10155         0.000007     -0.000001     -0.000003
      2.73436      0.00000      2.73436        -0.000001      0.000002      0.000003
      4.10155      1.36718      4.10155        -0.000004     -0.000002     -0.000003
      0.00000      2.73436      2.73436        -0.000001     -0.000002     -0.000002
      4.10155      4.10155      1.36718        -0.000003     -0.000002     -0.000002
      0.00000      0.00000      0.00000        -0.000002      0.000002      0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000003     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -43.40017315 eV

  energy  without entropy=      -43.40017315  energy(sigma->0) =      -43.40017315
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0496


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   73.7767: real time   73.8176
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   119933. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      43479. kBytes
   fftplans  :       4240. kBytes
   grid      :       9842. kBytes
   one-center:         24. kBytes
   wavefun   :      32348. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       75.718
                            User time (sec):       75.184
                          System time (sec):        0.534
                         Elapsed time (sec):       75.841
  
                   Maximum memory used (kb):      186724.
                   Average memory used (kb):           0.
  
                          Minor page faults:        71438
                          Major page faults:            0
                 Voluntary context switches:          409
