
 paratecSGL  trunk  revision 384

 Run on  03-Apr-2012  at  13:08:51 -0700

 Running MPI version on 4 processors

 Lattice information
 -------------------

 atomic positions relative to lattice vectors:

 Si #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 H  #   1:    0.202402500000    0.202402500000    0.202402500000     0.20
 H  #   2:   -0.202402500000   -0.202402500000    0.202402500000     0.20
 H  #   3:   -0.202402500000    0.202402500000   -0.202402500000     0.20
 H  #   4:    0.202402500000   -0.202402500000   -0.202402500000     0.20

 atomic positions in cartesian coordinates:

 Si #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 H  #   1:    1.619220000000    1.619220000000    1.619220000000     0.20
 H  #   2:   -1.619220000000   -1.619220000000    1.619220000000     0.20
 H  #   3:   -1.619220000000    1.619220000000   -1.619220000000     0.20
 H  #   4:    1.619220000000   -1.619220000000   -1.619220000000     0.20

 Cell volume =      512.0000 au.

 lattice vectors (a.u.)

     8.000000000000    0.000000000000    0.000000000000
     0.000000000000    8.000000000000    0.000000000000
     0.000000000000    0.000000000000    8.000000000000

 reciprocal basis (a.u.)

     0.785398163397    0.000000000000    0.000000000000
     0.000000000000    0.785398163397    0.000000000000
     0.000000000000    0.000000000000    0.785398163397

 The crystal system is cubic        with operations: 
       1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
      25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48


 the space group of the crystal is symmorphic

 Operation number    1  2  3  4  5  6  7  8  9 10 11 12 37 38 39 40 41 42 43 44 45 46 47 48



    Rotation matrices (r-lattice) and fractional translations (r-lattice)


    1     1  0  0     0  1  0     0  0  1     -0.00000 -0.00000 -0.00000 E    
    2     1  0  0     0 -1  0     0  0 -1     -0.00000 -0.00000 -0.00000 C2   
    3    -1  0  0     0  1  0     0  0 -1     -0.00000 -0.00000 -0.00000 C2   
    4    -1  0  0     0 -1  0     0  0  1     -0.00000 -0.00000 -0.00000 C2   
    5     0  0  1     1  0  0     0  1  0     -0.00000 -0.00000 -0.00000 C3   
    6     0  0 -1     1  0  0     0 -1  0     -0.00000 -0.00000 -0.00000 C3   
    7     0  0 -1    -1  0  0     0  1  0     -0.00000 -0.00000 -0.00000 C3   
    8     0  0  1    -1  0  0     0 -1  0     -0.00000 -0.00000 -0.00000 C3   
    9     0  1  0     0  0  1     1  0  0     -0.00000 -0.00000 -0.00000 C3   
   10     0 -1  0     0  0 -1     1  0  0     -0.00000 -0.00000 -0.00000 C3   
   11     0  1  0     0  0 -1    -1  0  0     -0.00000 -0.00000 -0.00000 C3   
   12     0 -1  0     0  0  1    -1  0  0     -0.00000 -0.00000 -0.00000 C3   
   13     0  1  0     1  0  0     0  0  1     -0.00000 -0.00000 -0.00000 IC2  
   14     0 -1  0     1  0  0     0  0 -1     -0.00000 -0.00000 -0.00000 IC4  
   15     0  1  0    -1  0  0     0  0 -1     -0.00000 -0.00000 -0.00000 IC4  
   16     0 -1  0    -1  0  0     0  0  1     -0.00000 -0.00000 -0.00000 IC2  
   17     1  0  0     0  0  1     0  1  0     -0.00000 -0.00000 -0.00000 IC2  
   18     1  0  0     0  0 -1     0 -1  0     -0.00000 -0.00000 -0.00000 IC2  
   19    -1  0  0     0  0 -1     0  1  0     -0.00000 -0.00000 -0.00000 IC4  
   20    -1  0  0     0  0  1     0 -1  0     -0.00000 -0.00000 -0.00000 IC4  
   21     0  0  1     0  1  0     1  0  0     -0.00000 -0.00000 -0.00000 IC2  
   22     0  0 -1     0 -1  0     1  0  0     -0.00000 -0.00000 -0.00000 IC4  
   23     0  0 -1     0  1  0    -1  0  0     -0.00000 -0.00000 -0.00000 IC2  
   24     0  0  1     0 -1  0    -1  0  0     -0.00000 -0.00000 -0.00000 IC4  
  skipping symmetry check!

 EXCHANGE-CORRELATION: CEPERLEY-ALDER

 ENERGY CUTOFF EMAX               =    12.000000
 BROYDEN MIXING CUTOFF            =     5.000000
 ENERGY SUBMATRIX CUTOFF EMAX     =     5.000000
 POTENTIAL CONVERGENCE CRITERION  = 0.100000E-05
 SAFETY FOR DIAGONALIZATION       =     1.000000
 DIAGONALIZATION ACCURACY         = 0.100000E-13
 DIAGONALIZATION METHOD           = Grassmann_me
 POTENTIAL MIXING  METHOD         = pulay_kerker
         MIXING PARAMETER         = 0.770000    
 GAUSSIAN BROADENING
 SMEARING PARAMETER [eV]          =     0.050000
 OPTIMIZING STARTING GUESS IN NMR CALCULATION
 OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION
 ADDITIONAL OUTPUT: GWC
 ADDITIONAL OUTPUT: GWSCREENING


 ================ JOB: SELF-CONSISTENT FIELD =====================


 SIZE OF POTENTIAL GSPACE =     2897 WITH FFT GRID     18    18    18

  fftw_hitlist_plan: create new plan
    size =         18
    dirn =         -1  where FWD=        -1 BWD=         1
    plan = 

  fftw_hitlist_plan: create new plan
    size =         18
    dirn =          1  where FWD=        -1 BWD=         1
    plan = 


 POTENTIALS :
 ------------
  USING an FHI pseudopotential

  2.00  2.00  0.00  atomic occupations
 Radial grid parameters r(i) = b*exp(a*i)
 a =   2.43998868235351211E-002  b =   4.35667582149477917E-004
 local channel, iloc =           3
 vql0=  -2.1831232299165442     
  USING an FHI pseudopotential

  1.00  0.00  0.00  atomic occupations
 Radial grid parameters r(i) = b*exp(a*i)
 a =   2.43998868235351211E-002  b =   6.09934615009271111E-003
 local channel, iloc =           3
 vql0=   1.2981364697074635     

 Nonlocal potential: 
 ------------------
 Number of projectors:    20

 NORMALIZED EWALD ENERGY =    -54.95969588

 EWALD ANALYSIS
 **************
                                                  1/3
 ENERGY :            ENERGY (RY)                *V    (RY*A.U.)
                   -6.8699619855                 -54.959695884

 FORCES(CARTESIAN) :   N           COORD                   FORCE (RY/A.U.)
                   A1    A2    A3           -X-       -Y-       -Z-
            1    0.000 0.000 0.000      -0.000000 -0.000000 -0.000000
            2    0.202 0.202 0.202       0.561978  0.561978  0.561978
            3   -0.202-0.202 0.202      -0.561978 -0.561978  0.561978
            4   -0.202 0.202-0.202      -0.561978  0.561978 -0.561978
            5    0.202-0.202-0.202       0.561978 -0.561978 -0.561978

 STRESS(CARTESIAN) :                         SIGMA * V (RY)
              -XX-      -YY-      -ZZ-      -XY-      -YZ-      -ZX-
          -2.289987 -2.289987 -2.289987  0.000000  0.000000  0.000000


 K POINT GENERATION:
 ------------------
     1 K POINTS GENERATED BY PROGRAM FROM PARAMETERS :
    N =    1    1    1      S =  0.00  0.00  0.00      NB =   20

    I       W                 RK                      RKCAR            EKIN

    1     1.0000000     0.0000  0.0000  0.0000     0.000  0.000  0.000     0.000

 HAMILTONIAN MATRIX DIMENSIONS:
 ---------------------------
            WEIGHT    K-POINT                              DIMENSION
   1        1.0000    0.0000    0.0000    0.0000               365


 SCREENING :
 -----------

  MAX AND MIN OF CHARGE DENSITY    74.1593    0.4251
  MAX AND MIN COMPLEX COMPONENT     0.13E-13 -0.23E-13

-------------------- BEGIN OF SELF-CONSISTENT LOOP --------------------
   3.2500000000000000       SCFLOOP TIME  BEFORE ITERATION           1

  MAX AND MIN OF CHARGE DENSITY    74.1593    0.4251
  MAX AND MIN COMPLEX COMPONENT     0.13E-13 -0.23E-13

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.84E-15


 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =      0.133484
            pot decl read_pseudo  =      0.111847
            pot_gspace            =      0.148483
            vout                  =      0.011185
            k_gspace              =      0.009842
            wavefunction- all k   =      0.034714
            mixing in scfloop     =      0.469757
            k-space NON-local     =      0.035400
 +  start guess memory
            glist-to map vloc     =      0.062500
            dense ham             =      0.062500
            vnlsub map Vnon-loc   =      0.039063
 or +  diagonalization memory
            wf copy in CG         =      0.173569
            occupied space in CG  =      0.019073

 Estimated total memory usage:     13.147 MBytes / proc

 START GUESS SIZE    93
 PROCESSOR GRID   2 x   2 BLOCKSIZE  32
 ***  WARNING: DEGENERATE EIGENVECTORS NOT ORTHOGONALIZED
 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.20692   0.00000
     2 -10.64430   0.00000
     3 -10.64430   0.00000
     4 -10.64430   0.00000
     5  -7.05667   0.00000
     6  -7.39423   0.00000
     7  -7.39423   0.00000
     8  -9.57417   0.00000
     9  -9.57417   0.00000
    10  -9.57417   0.00000
    11  -6.75854   0.00000
    12  -6.75854   0.00000
    13  -6.75854   0.00000
    14  -8.23700   0.00000
    15  -7.01592   0.00000
    16  -7.01592   0.00000
    17  -7.01592   0.00000
    18  -7.08103   0.00000
    19  -6.14471   0.00000
    20  -6.14471   0.00000
    21  -7.08069   0.00000
    22  -7.08069   0.00000
    23  -7.08069   0.00000
    24  -6.06199   0.00000
iter    1 m=   24 rho= 1.5616703     shift    0.00000000
iter    2 m=   24 rho=0.13153555     shift    0.00000000
iter    3 m=   24 rho=0.29554867E-01 shift    0.00000000
iter    4 m=   24 rho=0.74511058E-02 shift    0.00000000
iter    5 m=   24 rho=0.16418479E-02 shift    0.00000000
iter    6 m=   24 rho=0.25982748E-03 shift    0.00000000
iter    7 m=   24 rho=0.74107501E-04 shift    0.00000000
iter    8 m=   24 rho=0.53591262E-04 shift    0.00000000
iter    9 m=   24 rho=0.34976857E-04 shift    0.00000000
iter   10 m=   24 rho=0.17133605E-04 shift    0.00000000
 after  10 iter., residual error = 0.171336E-04
  abs max error =     0.1115272893E-04
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1115272893E-04 x wt =     0.1115272893E-04
  band          2  err =     0.5388338203E-07 x wt =     0.5388338203E-07
  band          3  err =     0.5388338203E-07 x wt =     0.5388338203E-07
  band          4  err =     0.5163645262E-07 x wt =     0.5163645262E-07
  band          5  err =     0.2347732384E-07 x wt =     0.2347732384E-07
  band          6  err =     0.1721474876E-07 x wt =     0.1721474876E-07
  band          7  err =     0.1721474876E-07 x wt =     0.1721474876E-07
  band          8  err =     0.2242702353E-07 x wt =     0.2242702353E-07
  band          9  err =     0.2647963247E-07 x wt =     0.2647963247E-07
  band         10  err =     0.2647963247E-07 x wt =     0.2647963247E-07
  band         11  err =     0.4551480270E-07 x wt =     0.4551480270E-07
  band         12  err =     0.4767509815E-07 x wt =     0.4767509815E-07
  band         13  err =     0.4767509815E-07 x wt =     0.4767509815E-07
  band         14  err =     0.7034657034E-07 x wt =     0.7034657034E-07
  band         15  err =     0.4315032418E-08 x wt =     0.4315032418E-08
  band         16  err =     0.4315032418E-08 x wt =     0.4315032418E-08
  band         17  err =     0.4315032418E-08 x wt =     0.4315032418E-08
  band         18  err =     0.2347273578E-07 x wt =     0.2347273578E-07
  band         19  err =     0.2128712696E-06 x wt =     0.2128712696E-06
  band         20  err =     0.2128712696E-06 x wt =     0.2128712696E-06
  band         21  err =     0.9373673083E-07 x wt =     0.9373673083E-07
  band         22  err =     0.2359114309E-05 x wt =     0.2359114309E-05
  band         23  err =     0.2359114309E-05 x wt =     0.2359114309E-05
  band         24  err =     0.2028425998E-06 x wt =     0.2028425998E-06
 
 Vxc Diagonal Elements:
     1 -10.60456   0.00000
     2 -10.98370   0.00000
     3 -10.98370   0.00000
     4 -10.98370   0.00000
     5  -7.27771   0.00000
     6  -7.58370   0.00000
     7  -7.58370  -0.00000
     8  -9.86908   0.00000
     9  -9.86908   0.00000
    10  -9.86908   0.00000
    11  -6.95579   0.00000
    12  -6.95579   0.00000
    13  -6.95587   0.00000
    14  -9.68060   0.00000
    15  -7.11900   0.00000
    16  -7.11900   0.00000
    17  -7.11900   0.00000
    18  -6.26251   0.00000
    19  -6.36333   0.00000
    20  -6.36333   0.00000
    21  -7.51080   0.00000
    22  -7.50993   0.00000
    23  -7.50993   0.00000
    24  -6.24739   0.00000

 The Fermi level (includes vxc(0)) is    1.22619320 eV

 The Fermi level (includes vxc(0)) is    0.09012355 Ry

 vxc0=       -0.51365632315326914537 Ry
 k-point:           1
   -11.757    -5.726    -5.726    -5.726     1.526     3.624     3.624
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     5.282     5.282     5.282     9.659     9.659     9.659    10.568
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    12.519    12.519    12.519    12.865    13.241    13.241    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.438    18.438    20.733
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   107.0567    0.0470
  MAX AND MIN COMPLEX COMPONENT     0.27E-13 -0.25E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2824
 LARGEST POTENTIAL DIFFERENCE: 0.257548E-01
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  1 :
           ---------------------

           BAND ENERGY          =      -0.1442582075    0.00000000
           HXC  CORRECTION      =       4.0627508562    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.8006342084    0.00000000
           IONIC    ENERGY      =     -12.9811178741    0.00000000
           NONLOCAL ENERGY      =       0.9734746019    0.00000000
           HARTREE  ENERGY      =       4.0908314719    0.00000000
           EXCHANGE CORRELATION =      -5.1747471410    0.00000000
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1608867183    0.00000000
           NON-VARIATIONAL ETOT =     -12.1608867183    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1608867183    0.00000000
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing   0.37500000000000000     
          11  SCFLOOP # H*Psi  AFTER ITERATION           1
   3.6250000000000000       SCFLOOP TIME  BEFORE ITERATION           2

  MAX AND MIN OF CHARGE DENSITY   107.0567    0.0470
  MAX AND MIN COMPLEX COMPONENT     0.27E-13 -0.25E-13

  MAX AND MIN OF POTENTIAL     0.6101   -8.8672
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.87E-15

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.91797   0.00000
     2 -11.67372   0.00000
     3 -11.67371   0.00000
     4 -11.67371   0.00000
     5  -6.48758   0.00000
     6  -6.85398   0.00000
     7  -6.85398   0.00000
     8  -9.62195   0.00000
     9  -9.62195   0.00000
    10  -9.62195   0.00000
    11  -6.19620   0.00000
    12  -6.19620   0.00000
    13  -6.19631   0.00000
    14  -9.69472   0.00000
    15  -6.40508   0.00000
    16  -6.40508   0.00000
    17  -6.40508   0.00000
    18  -5.20760   0.00000
    19  -5.30284   0.00000
    20  -5.30284   0.00000
    21  -6.98488   0.00000
    22  -6.98319   0.00000
    23  -6.98319   0.00000
    24  -5.23720   0.00000
iter    1 m=   24 rho=0.19738247E-01 shift    0.00000000
iter    2 m=   24 rho=0.27740035E-02 shift    0.00000000
iter    3 m=   24 rho=0.64324073E-03 shift    0.00000000
iter    4 m=   24 rho=0.17074269E-03 shift    0.00000000
iter    5 m=   24 rho=0.27935948E-04 shift    0.00000000
iter    6 m=   24 rho=0.71291884E-05 shift    0.00000000
iter    7 m=   24 rho=0.39663619E-05 shift    0.00000000
iter    8 m=   24 rho=0.24198630E-05 shift    0.00000000
iter    9 m=   24 rho=0.14231096E-05 shift    0.00000000
iter   10 m=   24 rho=0.73858844E-06 shift    0.00000000
 after  10 iter., residual error = 0.738588E-06
  abs max error =     0.4408084917E-06
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.4408084917E-06 x wt =     0.4408084917E-06
  band          2  err =     0.7829236648E-08 x wt =     0.7829236648E-08
  band          3  err =     0.7935166496E-08 x wt =     0.7935166496E-08
  band          4  err =     0.7935166496E-08 x wt =     0.7935166496E-08
  band          5  err =     0.2433845759E-08 x wt =     0.2433845759E-08
  band          6  err =     0.1768516986E-08 x wt =     0.1768516986E-08
  band          7  err =     0.1768516986E-08 x wt =     0.1768516986E-08
  band          8  err =     0.3402404470E-08 x wt =     0.3402404470E-08
  band          9  err =     0.4660490293E-08 x wt =     0.4660490293E-08
  band         10  err =     0.4660490293E-08 x wt =     0.4660490293E-08
  band         11  err =     0.2014823166E-08 x wt =     0.2014823166E-08
  band         12  err =     0.5664127913E-08 x wt =     0.5664127913E-08
  band         13  err =     0.5664127913E-08 x wt =     0.5664127913E-08
  band         14  err =     0.6581937852E-08 x wt =     0.6581937852E-08
  band         15  err =     0.3119307538E-09 x wt =     0.3119307538E-09
  band         16  err =     0.3119307538E-09 x wt =     0.3119307538E-09
  band         17  err =     0.3119307538E-09 x wt =     0.3119307538E-09
  band         18  err =     0.4719370314E-08 x wt =     0.4719370314E-08
  band         19  err =     0.5419342109E-09 x wt =     0.5419342109E-09
  band         20  err =     0.5419342109E-09 x wt =     0.5419342109E-09
  band         21  err =     0.1425382791E-07 x wt =     0.1425382791E-07
  band         22  err =     0.9919219981E-07 x wt =     0.9919219981E-07
  band         23  err =     0.9919219981E-07 x wt =     0.9919219981E-07
  band         24  err =     0.1608384181E-07 x wt =     0.1608384181E-07
 
 Vxc Diagonal Elements:
     1 -10.69374   0.00000
     2 -11.46687   0.00000
     3 -11.46687   0.00000
     4 -11.46685   0.00000
     5  -6.38174   0.00000
     6  -6.71289   0.00000
     7  -6.71289   0.00000
     8  -9.48045   0.00000
     9  -9.48031   0.00000
    10  -9.48031   0.00000
    11  -6.13754   0.00000
    12  -6.13750   0.00000
    13  -6.13750   0.00000
    14  -9.58814   0.00000
    15  -6.32878   0.00000
    16  -6.32878   0.00000
    17  -6.32878   0.00000
    18  -5.36004   0.00000
    19  -5.27690   0.00000
    20  -5.27690   0.00000
    21  -6.91276   0.00000
    22  -6.91310   0.00000
    23  -6.91310   0.00000
    24  -5.22990   0.00000

 The Fermi level (includes vxc(0)) is    2.13692777 eV

 The Fermi level (includes vxc(0)) is    0.15706131 Ry

 vxc0=       -0.45408503319879961468 Ry
 k-point:           1
   -10.155    -4.022    -4.022    -4.022     2.437     4.525     4.525
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.552     6.552     6.552    10.484    10.484    10.484    11.947
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.286    13.286    13.286    13.662    14.009    14.009    19.314
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.314    19.314    21.442
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    99.2598    0.0691
  MAX AND MIN COMPLEX COMPONENT     0.20E-13 -0.23E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2824
 LARGEST POTENTIAL DIFFERENCE: 0.835120E-02
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  2 :
           ---------------------

           BAND ENERGY          =       0.3662783083    0.51053652
           HXC  CORRECTION      =       4.3923908167    0.32963996
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.4150425439   -0.38559166
           IONIC    ENERGY      =     -12.3706430388    0.61047484
           NONLOCAL ENERGY      =       0.9294879865   -0.04398662
           HARTREE  ENERGY      =       3.7593860198   -0.33144545
           EXCHANGE CORRELATION =      -5.0538576914    0.12088945
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1905461655    0.00000000
           NON-VARIATIONAL ETOT =     -12.1905461655   -0.02965945
           TOTAL ENERGY(LSDA+U) =     -12.1905461655   -0.02965945
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing   0.62500000000000000     
          22  SCFLOOP # H*Psi  AFTER ITERATION           2
   3.8750000000000000       SCFLOOP TIME  BEFORE ITERATION           3

  MAX AND MIN OF CHARGE DENSITY    99.2598    0.0691
  MAX AND MIN COMPLEX COMPONENT     0.20E-13 -0.23E-13

  MAX AND MIN OF POTENTIAL     0.5980   -8.8175
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.12E-14

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.65173   0.00000
     2 -11.40234   0.00000
     3 -11.40234   0.00000
     4 -11.40233   0.00000
     5  -6.50452   0.00000
     6  -6.84096   0.00000
     7  -6.84096   0.00000
     8  -9.52626   0.00000
     9  -9.52613   0.00000
    10  -9.52613   0.00000
    11  -6.28285   0.00000
    12  -6.28281   0.00000
    13  -6.28281   0.00000
    14  -9.61847   0.00000
    15  -6.48778   0.00000
    16  -6.48778   0.00000
    17  -6.48778   0.00000
    18  -5.51026   0.00000
    19  -5.43631   0.00000
    20  -5.43631   0.00000
    21  -7.04421   0.00000
    22  -7.04451   0.00000
    23  -7.04451   0.00000
    24  -5.40001   0.00000
iter    1 m=   24 rho=0.23925245E-02 shift    0.00000000
iter    2 m=   24 rho=0.33763185E-03 shift    0.00000000
iter    3 m=   24 rho=0.77415331E-04 shift    0.00000000
iter    4 m=   24 rho=0.18388676E-04 shift    0.00000000
iter    5 m=   24 rho=0.34950075E-05 shift    0.00000000
iter    6 m=   24 rho=0.15492374E-05 shift    0.00000000
iter    7 m=   24 rho=0.10768078E-05 shift    0.00000000
iter    8 m=   24 rho=0.80619035E-06 shift    0.00000000
iter    9 m=   24 rho=0.41068975E-06 shift    0.00000000
iter   10 m=   24 rho=0.17499023E-06 shift    0.00000000
 after  10 iter., residual error = 0.174990E-06
  abs max error =     0.1058001438E-06
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1058001438E-06 x wt =     0.1058001438E-06
  band          2  err =     0.2743686712E-08 x wt =     0.2743686712E-08
  band          3  err =     0.2579430967E-08 x wt =     0.2579430967E-08
  band          4  err =     0.2579430967E-08 x wt =     0.2579430967E-08
  band          5  err =     0.9603376636E-09 x wt =     0.9603376636E-09
  band          6  err =     0.1077892118E-08 x wt =     0.1077892118E-08
  band          7  err =     0.1077892118E-08 x wt =     0.1077892118E-08
  band          8  err =     0.1095842538E-08 x wt =     0.1095842538E-08
  band          9  err =     0.2151639788E-08 x wt =     0.2151639788E-08
  band         10  err =     0.2151639788E-08 x wt =     0.2151639788E-08
  band         11  err =     0.8145946806E-09 x wt =     0.8145946806E-09
  band         12  err =     0.1614246034E-08 x wt =     0.1614246034E-08
  band         13  err =     0.1614246034E-08 x wt =     0.1614246034E-08
  band         14  err =     0.2295173531E-08 x wt =     0.2295173531E-08
  band         15  err =     0.3817463171E-09 x wt =     0.3817463171E-09
  band         16  err =     0.3817463171E-09 x wt =     0.3817463171E-09
  band         17  err =     0.3817463171E-09 x wt =     0.3817463171E-09
  band         18  err =     0.2544557856E-08 x wt =     0.2544557856E-08
  band         19  err =     0.2598735127E-09 x wt =     0.2598735127E-09
  band         20  err =     0.2598735127E-09 x wt =     0.2598735127E-09
  band         21  err =     0.7489894044E-08 x wt =     0.7489894044E-08
  band         22  err =     0.1568547321E-07 x wt =     0.1568547321E-07
  band         23  err =     0.1568547321E-07 x wt =     0.1568547321E-07
  band         24  err =     0.3363649602E-08 x wt =     0.3363649602E-08
 
 Vxc Diagonal Elements:
     1 -10.58164   0.00000
     2 -11.33870   0.00000
     3 -11.33870   0.00000
     4 -11.33870   0.00000
     5  -6.45651   0.00000
     6  -6.78813  -0.00000
     7  -6.78813   0.00000
     8  -9.47421   0.00000
     9  -9.47416   0.00000
    10  -9.47416   0.00000
    11  -6.25741   0.00000
    12  -6.25741   0.00000
    13  -6.25741   0.00000
    14  -9.51889   0.00000
    15  -6.45776   0.00000
    16  -6.45776   0.00000
    17  -6.45776   0.00000
    18  -5.62233   0.00000
    19  -5.43850  -0.00000
    20  -5.43850   0.00000
    21  -7.01552   0.00000
    22  -7.01561   0.00000
    23  -7.01561   0.00000
    24  -5.40323   0.00000

 The Fermi level (includes vxc(0)) is    1.99258799 eV

 The Fermi level (includes vxc(0)) is    0.14645253 Ry

 vxc0=       -0.46506242022960586624 Ry
 k-point:           1
   -10.036    -3.869    -3.869    -3.869     2.293     4.439     4.439
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.578     6.578     6.578    10.307    10.307    10.307    11.983
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.143    13.143    13.143    13.498    13.848    13.848    19.170
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.170    19.170    21.232
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    96.9978    0.0795
  MAX AND MIN COMPLEX COMPONENT     0.17E-13 -0.28E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1800
 LARGEST POTENTIAL DIFFERENCE: 0.153481E-02
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  3 :
           ---------------------

           BAND ENERGY          =       0.5391823997    0.17290409
           HXC  CORRECTION      =       4.5029403937    0.11054958
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2977165208   -0.11732602
           IONIC    ENERGY      =     -12.1819702231    0.18867282
           NONLOCAL ENERGY      =       0.9204957082   -0.00899228
           HARTREE  ENERGY      =       3.6571906212   -0.10219540
           EXCHANGE CORRELATION =      -5.0158119822    0.03804571
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923413405    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923413405   -0.00179518
           TOTAL ENERGY(LSDA+U) =     -12.1923413405   -0.00179518
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing   0.87500000000000000     
          33  SCFLOOP # H*Psi  AFTER ITERATION           3
   4.1250000000000000       SCFLOOP TIME  BEFORE ITERATION           4

  MAX AND MIN OF CHARGE DENSITY    96.9978    0.0795
  MAX AND MIN COMPLEX COMPONENT     0.17E-13 -0.28E-13

  MAX AND MIN OF POTENTIAL     0.5910   -8.8159
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.71E-15

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.56821   0.00000
     2 -11.31687   0.00000
     3 -11.31687   0.00000
     4 -11.31687   0.00000
     5  -6.50176   0.00000
     6  -6.82698  -0.00000
     7  -6.82698   0.00000
     8  -9.48724   0.00000
     9  -9.48719   0.00000
    10  -9.48719   0.00000
    11  -6.31024   0.00000
    12  -6.31024   0.00000
    13  -6.31024   0.00000
    14  -9.52911   0.00000
    15  -6.50784   0.00000
    16  -6.50784   0.00000
    17  -6.50784   0.00000
    18  -5.67367   0.00000
    19  -5.49181   0.00000
    20  -5.49181   0.00000
    21  -7.06142   0.00000
    22  -7.06151   0.00000
    23  -7.06151   0.00000
    24  -5.46326   0.00000
iter    1 m=   24 rho=0.14879291E-03 shift    0.00000000
iter    2 m=   24 rho=0.21504968E-04 shift    0.00000000
iter    3 m=   24 rho=0.41300093E-05 shift    0.00000000
iter    4 m=   24 rho=0.69951351E-06 shift    0.00000000
iter    5 m=   24 rho=0.13418017E-06 shift    0.00000000
iter    6 m=   24 rho=0.31334949E-07 shift    0.00000000
iter    7 m=   24 rho=0.11437982E-07 shift    0.00000000
iter    8 m=   24 rho=0.28448239E-08 shift    0.00000000
iter    9 m=   24 rho=0.13840808E-08 shift    0.00000000
iter   10 m=   24 rho=0.12364276E-08 shift    0.00000000
 after  10 iter., residual error = 0.123643E-08
  abs max error =     0.6344261899E-09
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.6344261899E-09 x wt =     0.6344261899E-09
  band          2  err =     0.1806839549E-10 x wt =     0.1806839549E-10
  band          3  err =     0.1815513644E-10 x wt =     0.1815513644E-10
  band          4  err =     0.1815513644E-10 x wt =     0.1815513644E-10
  band          5  err =     0.5582229718E-11 x wt =     0.5582229718E-11
  band          6  err =     0.5740045496E-11 x wt =     0.5740045496E-11
  band          7  err =     0.5740045496E-11 x wt =     0.5740045496E-11
  band          8  err =     0.3750898687E-11 x wt =     0.3750898687E-11
  band          9  err =     0.6646566574E-11 x wt =     0.6646566574E-11
  band         10  err =     0.6646566575E-11 x wt =     0.6646566575E-11
  band         11  err =     0.1383824095E-10 x wt =     0.1383824095E-10
  band         12  err =     0.1568197398E-10 x wt =     0.1568197398E-10
  band         13  err =     0.1568197398E-10 x wt =     0.1568197398E-10
  band         14  err =     0.7467610777E-11 x wt =     0.7467610777E-11
  band         15  err =     0.9347595757E-11 x wt =     0.9347595757E-11
  band         16  err =     0.9347595758E-11 x wt =     0.9347595758E-11
  band         17  err =     0.9347595757E-11 x wt =     0.9347595757E-11
  band         18  err =     0.2388668077E-10 x wt =     0.2388668077E-10
  band         19  err =     0.9066661580E-11 x wt =     0.9066661580E-11
  band         20  err =     0.9066661580E-11 x wt =     0.9066661580E-11
  band         21  err =     0.3065235117E-10 x wt =     0.3065235117E-10
  band         22  err =     0.1711810635E-09 x wt =     0.1711810635E-09
  band         23  err =     0.1711810635E-09 x wt =     0.1711810635E-09
  band         24  err =     0.1776927419E-10 x wt =     0.1776927419E-10
 
 Vxc Diagonal Elements:
     1 -10.56685   0.00000
     2 -11.31710   0.00000
     3 -11.31710   0.00000
     4 -11.31710   0.00000
     5  -6.48248   0.00000
     6  -6.81676   0.00000
     7  -6.81676   0.00000
     8  -9.47961   0.00000
     9  -9.47960   0.00000
    10  -9.47960   0.00000
    11  -6.29893   0.00000
    12  -6.29892   0.00000
    13  -6.29892   0.00000
    14  -9.49759   0.00000
    15  -6.50224   0.00000
    16  -6.50224   0.00000
    17  -6.50224   0.00000
    18  -5.70903   0.00000
    19  -5.49837  -0.00000
    20  -5.49837   0.00000
    21  -7.05739   0.00000
    22  -7.05738   0.00000
    23  -7.05738   0.00000
    24  -5.46706   0.00000

 The Fermi level (includes vxc(0)) is    1.92306685 eV

 The Fermi level (includes vxc(0)) is    0.14134282 Ry

 vxc0=       -0.46872477891014557860 Ry
 k-point:           1
   -10.055    -3.891    -3.891    -3.891     2.223     4.423     4.423
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.560     6.560     6.560    10.236    10.236    10.236    11.936
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.111    13.111    13.111    13.435    13.799    13.799    19.109
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.109    19.109    21.158
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    97.1473    0.0818
  MAX AND MIN COMPLEX COMPONENT     0.19E-13 -0.27E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       848
 LARGEST POTENTIAL DIFFERENCE: 0.120039E-03
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  4 :
           ---------------------

           BAND ENERGY          =       0.5557875311    0.01660513
           HXC  CORRECTION      =       4.5174147002    0.01447431
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2989453993    0.00122888
           IONIC    ENERGY      =     -12.1795132686    0.00245695
           NONLOCAL ENERGY      =       0.9189407002   -0.00155501
           HARTREE  ENERGY      =       3.6549432500   -0.00224737
           EXCHANGE CORRELATION =      -5.0157141834    0.00009780
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923600880    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923600880   -0.00001875
           TOTAL ENERGY(LSDA+U) =     -12.1923600880   -0.00001875
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing    1.1250000000000000     
          44  SCFLOOP # H*Psi  AFTER ITERATION           4
   4.3750000000000000       SCFLOOP TIME  BEFORE ITERATION           5

  MAX AND MIN OF CHARGE DENSITY    97.1473    0.0818
  MAX AND MIN COMPLEX COMPONENT     0.19E-13 -0.27E-13

  MAX AND MIN OF POTENTIAL     0.5887   -8.8167
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.10E-14

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.56587   0.00000
     2 -11.31737   0.00000
     3 -11.31737   0.00000
     4 -11.31737   0.00000
     5  -6.48781   0.00000
     6  -6.81593  -0.00000
     7  -6.81593   0.00000
     8  -9.47809   0.00000
     9  -9.47808   0.00000
    10  -9.47808   0.00000
    11  -6.30431   0.00000
    12  -6.30431   0.00000
    13  -6.30431   0.00000
    14  -9.50091   0.00000
    15  -6.50354   0.00000
    16  -6.50354   0.00000
    17  -6.50354   0.00000
    18  -5.71380   0.00000
    19  -5.50136  -0.00000
    20  -5.50136  -0.00000
    21  -7.06210   0.00000
    22  -7.06208   0.00000
    23  -7.06208   0.00000
    24  -5.47290   0.00000
iter    1 m=   24 rho=0.17412520E-05 shift    0.00000000
iter    2 m=   24 rho=0.20985629E-06 shift    0.00000000
iter    3 m=   24 rho=0.48637209E-07 shift    0.00000000
iter    4 m=   24 rho=0.12089236E-07 shift    0.00000000
iter    5 m=   24 rho=0.76457386E-08 shift    0.00000000
iter    6 m=   24 rho=0.55688164E-08 shift    0.00000000
iter    7 m=   24 rho=0.30791124E-08 shift    0.00000000
iter    8 m=   24 rho=0.12108276E-08 shift    0.00000000
iter    9 m=   24 rho=0.57008410E-09 shift    0.00000000
iter   10 m=   24 rho=0.38538082E-09 shift    0.00000000
 after  10 iter., residual error = 0.385381E-09
  abs max error =     0.2598680639E-09
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.2598680639E-09 x wt =     0.2598680639E-09
  band          2  err =     0.1918014423E-11 x wt =     0.1918014423E-11
  band          3  err =     0.2019765058E-11 x wt =     0.2019765058E-11
  band          4  err =     0.2019765058E-11 x wt =     0.2019765058E-11
  band          5  err =     0.2556710261E-11 x wt =     0.2556710261E-11
  band          6  err =     0.6448513211E-12 x wt =     0.6448513211E-12
  band          7  err =     0.6448513211E-12 x wt =     0.6448513211E-12
  band          8  err =     0.9167655714E-12 x wt =     0.9167655714E-12
  band          9  err =     0.9260327559E-12 x wt =     0.9260327559E-12
  band         10  err =     0.9260327558E-12 x wt =     0.9260327558E-12
  band         11  err =     0.4526636965E-12 x wt =     0.4526636965E-12
  band         12  err =     0.5467148526E-12 x wt =     0.5467148526E-12
  band         13  err =     0.5467148526E-12 x wt =     0.5467148526E-12
  band         14  err =     0.1603953746E-11 x wt =     0.1603953746E-11
  band         15  err =     0.8446208588E-12 x wt =     0.8446208588E-12
  band         16  err =     0.8446208588E-12 x wt =     0.8446208588E-12
  band         17  err =     0.8446208588E-12 x wt =     0.8446208588E-12
  band         18  err =     0.2544886233E-11 x wt =     0.2544886233E-11
  band         19  err =     0.1410189987E-11 x wt =     0.1410189987E-11
  band         20  err =     0.1410189987E-11 x wt =     0.1410189987E-11
  band         21  err =     0.8134964872E-12 x wt =     0.8134964872E-12
  band         22  err =     0.4370266158E-10 x wt =     0.4370266158E-10
  band         23  err =     0.4370266158E-10 x wt =     0.4370266158E-10
  band         24  err =     0.1367197676E-10 x wt =     0.1367197676E-10
 
 Vxc Diagonal Elements:
     1 -10.56601   0.00000
     2 -11.31749   0.00000
     3 -11.31749   0.00000
     4 -11.31749   0.00000
     5  -6.48646   0.00000
     6  -6.81586  -0.00000
     7  -6.81586  -0.00000
     8  -9.47855   0.00000
     9  -9.47855   0.00000
    10  -9.47855   0.00000
    11  -6.30312   0.00000
    12  -6.30311   0.00000
    13  -6.30311   0.00000
    14  -9.49493   0.00000
    15  -6.50373   0.00000
    16  -6.50373   0.00000
    17  -6.50373   0.00000
    18  -5.71948   0.00000
    19  -5.50163   0.00000
    20  -5.50163   0.00000
    21  -7.06219   0.00000
    22  -7.06218   0.00000
    23  -7.06218   0.00000
    24  -5.47332   0.00000

 The Fermi level (includes vxc(0)) is    1.91756192 eV

 The Fermi level (includes vxc(0)) is    0.14093821 Ry

 vxc0=       -0.46895121597404360037 Ry
 k-point:           1
   -10.058    -3.894    -3.894    -3.894     2.218     4.422     4.422
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.558     6.558     6.558    10.232    10.232    10.232    11.930
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.110    13.110    13.110    13.428    13.796    13.796    19.106
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.106    19.106    21.153
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    97.1496    0.0820
  MAX AND MIN COMPLEX COMPONENT     0.21E-13 -0.25E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       190
 LARGEST POTENTIAL DIFFERENCE: 0.236856E-04
 WITH KINETIC ENERGY:    1.233701



           ITERATION NUMBER  5 :
           ---------------------

           BAND ENERGY          =       0.5559796827    0.00019215
           HXC  CORRECTION      =       4.5172178751   -0.00019683
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2992536304    0.00030823
           IONIC    ENERGY      =     -12.1789842379    0.00052903
           NONLOCAL ENERGY      =       0.9184924150   -0.00044829
           HARTREE  ENERGY      =       3.6546235093   -0.00031974
           EXCHANGE CORRELATION =      -5.0157837098   -0.00006953
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923603784    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923603784   -0.00000029
           TOTAL ENERGY(LSDA+U) =     -12.1923603784   -0.00000029
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing    1.3750000000000000     
          55  SCFLOOP # H*Psi  AFTER ITERATION           5
   4.6250000000000000       SCFLOOP TIME  BEFORE ITERATION           6

  MAX AND MIN OF CHARGE DENSITY    97.1496    0.0820
  MAX AND MIN COMPLEX COMPONENT     0.21E-13 -0.25E-13

  MAX AND MIN OF POTENTIAL     0.5882   -8.8170
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.76E-15

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.56584   0.00000
     2 -11.31759   0.00000
     3 -11.31759   0.00000
     4 -11.31759   0.00000
     5  -6.48670   0.00000
     6  -6.81562   0.00000
     7  -6.81562  -0.00000
     8  -9.47840   0.00000
     9  -9.47840   0.00000
    10  -9.47840   0.00000
    11  -6.30316   0.00000
    12  -6.30315   0.00000
    13  -6.30315   0.00000
    14  -9.49541   0.00000
    15  -6.50361   0.00000
    16  -6.50361   0.00000
    17  -6.50361   0.00000
    18  -5.71970   0.00000
    19  -5.50160   0.00000
    20  -5.50160   0.00000
    21  -7.06242   0.00000
    22  -7.06241   0.00000
    23  -7.06241   0.00000
    24  -5.47356   0.00000
iter    1 m=   24 rho=0.13050603E-06 shift    0.00000000
iter    2 m=   24 rho=0.14346163E-07 shift    0.00000000
iter    3 m=   24 rho=0.37853826E-08 shift    0.00000000
iter    4 m=   24 rho=0.15285259E-08 shift    0.00000000
iter    5 m=   24 rho=0.77054992E-09 shift    0.00000000
iter    6 m=   24 rho=0.58889545E-09 shift    0.00000000
iter    7 m=   24 rho=0.35118642E-09 shift    0.00000000
iter    8 m=   24 rho=0.13200174E-09 shift    0.00000000
iter    9 m=   24 rho=0.36644397E-10 shift    0.00000000
iter   10 m=   24 rho=0.17817384E-10 shift    0.00000000
 after  10 iter., residual error = 0.178174E-10
  abs max error =     0.1016321034E-10
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1016321034E-10 x wt =     0.1016321034E-10
  band          2  err =     0.1001210354E-12 x wt =     0.1001210354E-12
  band          3  err =     0.1073916334E-12 x wt =     0.1073916334E-12
  band          4  err =     0.1073916334E-12 x wt =     0.1073916334E-12
  band          5  err =     0.8721106534E-13 x wt =     0.8721106534E-13
  band          6  err =     0.5316912082E-13 x wt =     0.5316912082E-13
  band          7  err =     0.5316912081E-13 x wt =     0.5316912081E-13
  band          8  err =     0.4260531885E-13 x wt =     0.4260531885E-13
  band          9  err =     0.5214035663E-13 x wt =     0.5214035663E-13
  band         10  err =     0.5214035664E-13 x wt =     0.5214035664E-13
  band         11  err =     0.6306752848E-13 x wt =     0.6306752848E-13
  band         12  err =     0.9391280974E-13 x wt =     0.9391280974E-13
  band         13  err =     0.9391280972E-13 x wt =     0.9391280972E-13
  band         14  err =     0.8446129973E-13 x wt =     0.8446129973E-13
  band         15  err =     0.2225460793E-13 x wt =     0.2225460793E-13
  band         16  err =     0.2225460793E-13 x wt =     0.2225460793E-13
  band         17  err =     0.2225460793E-13 x wt =     0.2225460793E-13
  band         18  err =     0.1953087611E-12 x wt =     0.1953087611E-12
  band         19  err =     0.2769494912E-13 x wt =     0.2769494912E-13
  band         20  err =     0.2769494911E-13 x wt =     0.2769494911E-13
  band         21  err =     0.2540169432E-12 x wt =     0.2540169432E-12
  band         22  err =     0.2305021838E-11 x wt =     0.2305021838E-11
  band         23  err =     0.2305021837E-11 x wt =     0.2305021837E-11
  band         24  err =     0.1481956912E-11 x wt =     0.1481956912E-11
 
 Vxc Diagonal Elements:
     1 -10.56607   0.00000
     2 -11.31769   0.00000
     3 -11.31769   0.00000
     4 -11.31769   0.00000
     5  -6.48660   0.00000
     6  -6.81593   0.00000
     7  -6.81593   0.00000
     8  -9.47883   0.00000
     9  -9.47883   0.00000
    10  -9.47883   0.00000
    11  -6.30305   0.00000
    12  -6.30305   0.00000
    13  -6.30305   0.00000
    14  -9.49389   0.00000
    15  -6.50379   0.00000
    16  -6.50379  -0.00000
    17  -6.50379   0.00000
    18  -5.72111   0.00000
    19  -5.50159   0.00000
    20  -5.50159   0.00000
    21  -7.06248   0.00000
    22  -7.06247   0.00000
    23  -7.06247   0.00000
    24  -5.47365   0.00000

 The Fermi level (includes vxc(0)) is    1.91699278 eV

 The Fermi level (includes vxc(0)) is    0.14089638 Ry

 vxc0=       -0.46895276662068641205 Ry
 k-point:           1
   -10.059    -3.895    -3.895    -3.895     2.217     4.422     4.422
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.557     6.557     6.557    10.233    10.233    10.233    11.929
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.111    13.111    13.111    13.427    13.796    13.796    19.106
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.106    19.106    21.152
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    97.1476    0.0819
  MAX AND MIN COMPLEX COMPONENT     0.25E-13 -0.24E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:        74
 LARGEST POTENTIAL DIFFERENCE: 0.100212E-04
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  6 :
           ---------------------

           BAND ENERGY          =       0.5555136403   -0.00046604
           HXC  CORRECTION      =       4.5170163904   -0.00020148
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2994677998    0.00021417
           IONIC    ENERGY      =     -12.1797710641   -0.00078683
           NONLOCAL ENERGY      =       0.9188005142    0.00030810
           HARTREE  ENERGY      =       3.6549665120    0.00034300
           EXCHANGE CORRELATION =      -5.0158621732   -0.00007846
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923603968    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923603968   -0.00000002
           TOTAL ENERGY(LSDA+U) =     -12.1923603968   -0.00000002
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing    1.7500000000000000     
          66  SCFLOOP # H*Psi  AFTER ITERATION           6
   5.0000000000000000       SCFLOOP TIME  BEFORE ITERATION           7

  MAX AND MIN OF CHARGE DENSITY    97.1476    0.0819
  MAX AND MIN COMPLEX COMPONENT     0.25E-13 -0.24E-13

  MAX AND MIN OF POTENTIAL     0.5881   -8.8168
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.79E-15

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.56616   0.00000
     2 -11.31772   0.00000
     3 -11.31772   0.00000
     4 -11.31772   0.00000
     5  -6.48652   0.00000
     6  -6.81582   0.00000
     7  -6.81582   0.00000
     8  -9.47887   0.00000
     9  -9.47887   0.00000
    10  -9.47887   0.00000
    11  -6.30289   0.00000
    12  -6.30289   0.00000
    13  -6.30289   0.00000
    14  -9.49382   0.00000
    15  -6.50359   0.00000
    16  -6.50359   0.00000
    17  -6.50359   0.00000
    18  -5.72099   0.00000
    19  -5.50143   0.00000
    20  -5.50143   0.00000
    21  -7.06233   0.00000
    22  -7.06233   0.00000
    23  -7.06233   0.00000
    24  -5.47350   0.00000
iter    1 m=   24 rho=0.75092580E-08 shift    0.00000000
iter    2 m=   24 rho=0.12874802E-08 shift    0.00000000
iter    3 m=   24 rho=0.25738741E-09 shift    0.00000000
iter    4 m=   24 rho=0.50938246E-10 shift    0.00000000
iter    5 m=   24 rho=0.86356171E-11 shift    0.00000000
iter    6 m=   24 rho=0.23939278E-11 shift    0.00000000
iter    7 m=   24 rho=0.10406308E-11 shift    0.00000000
iter    8 m=   24 rho=0.34173322E-12 shift    0.00000000
iter    9 m=   24 rho=0.10809746E-12 shift    0.00000000
iter   10 m=   24 rho=0.36170332E-13 shift    0.00000000
 after  10 iter., residual error = 0.361703E-13
  abs max error =     0.2030409266E-13
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.2030409266E-13 x wt =     0.2030409266E-13
  band          2  err =     0.3960498986E-15 x wt =     0.3960498986E-15
  band          3  err =     0.3985551484E-15 x wt =     0.3985551484E-15
  band          4  err =     0.3985551464E-15 x wt =     0.3985551464E-15
  band          5  err =     0.2120229749E-15 x wt =     0.2120229749E-15
  band          6  err =     0.1486856984E-15 x wt =     0.1486856984E-15
  band          7  err =     0.1486856982E-15 x wt =     0.1486856982E-15
  band          8  err =     0.1413244672E-15 x wt =     0.1413244672E-15
  band          9  err =     0.1904643091E-15 x wt =     0.1904643091E-15
  band         10  err =     0.1904643096E-15 x wt =     0.1904643096E-15
  band         11  err =     0.1650323792E-15 x wt =     0.1650323792E-15
  band         12  err =     0.6988773620E-15 x wt =     0.6988773620E-15
  band         13  err =     0.6988773680E-15 x wt =     0.6988773680E-15
  band         14  err =     0.3808019004E-15 x wt =     0.3808019004E-15
  band         15  err =     0.3646323255E-16 x wt =     0.3646323255E-16
  band         16  err =     0.3646323258E-16 x wt =     0.3646323258E-16
  band         17  err =     0.3646323258E-16 x wt =     0.3646323258E-16
  band         18  err =     0.4245604013E-15 x wt =     0.4245604013E-15
  band         19  err =     0.4647385194E-15 x wt =     0.4647385194E-15
  band         20  err =     0.4647385119E-15 x wt =     0.4647385119E-15
  band         21  err =     0.2527776575E-14 x wt =     0.2527776575E-14
  band         22  err =     0.2527614214E-14 x wt =     0.2527614214E-14
  band         23  err =     0.3618562944E-15 x wt =     0.3618562944E-15
  band         24  err =     0.4817168616E-14 x wt =     0.4817168616E-14
 
 Vxc Diagonal Elements:
     1 -10.56605   0.00000
     2 -11.31765   0.00000
     3 -11.31765   0.00000
     4 -11.31765   0.00000
     5  -6.48644   0.00000
     6  -6.81574   0.00000
     7  -6.81574   0.00000
     8  -9.47877   0.00000
     9  -9.47877   0.00000
    10  -9.47877   0.00000
    11  -6.30285   0.00000
    12  -6.30285   0.00000
    13  -6.30285   0.00000
    14  -9.49359   0.00000
    15  -6.50355   0.00000
    16  -6.50355   0.00000
    17  -6.50355   0.00000
    18  -5.72123   0.00000
    19  -5.50142   0.00000
    20  -5.50142   0.00000
    21  -7.06228   0.00000
    22  -7.06228   0.00000
    23  -7.06228   0.00000
    24  -5.47352   0.00000

 The Fermi level (includes vxc(0)) is    1.91715171 eV

 The Fermi level (includes vxc(0)) is    0.14090806 Ry

 vxc0=       -0.46894137989301626357 Ry
 k-point:           1
   -10.058    -3.894    -3.894    -3.894     2.217     4.422     4.422
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.557     6.557     6.557    10.233    10.233    10.233    11.930
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.111    13.111    13.111    13.427    13.796    13.796    19.106
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.106    19.106    21.152
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    97.1463    0.0820
  MAX AND MIN COMPLEX COMPONENT     0.18E-13 -0.28E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:        18
 LARGEST POTENTIAL DIFFERENCE: 0.537000E-05
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  7 :
           ---------------------

           BAND ENERGY          =       0.5557493299    0.00023569
           HXC  CORRECTION      =       4.5171112639    0.00009487
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2993256185   -0.00014218
           IONIC    ENERGY      =     -12.1793755813    0.00039548
           NONLOCAL ENERGY      =       0.9186880287   -0.00011249
           HARTREE  ENERGY      =       3.6547780702   -0.00018844
           EXCHANGE CORRELATION =      -5.0158145495    0.00004762
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923603988    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923603988   -0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1923603988   -0.00000000
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing    2.0000000000000000     
          77  SCFLOOP # H*Psi  AFTER ITERATION           7
   5.2500000000000000       SCFLOOP TIME  BEFORE ITERATION           8

  MAX AND MIN OF CHARGE DENSITY    97.1463    0.0820
  MAX AND MIN COMPLEX COMPONENT     0.18E-13 -0.28E-13

  MAX AND MIN OF POTENTIAL     0.5882   -8.8169
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.94E-15

 diagonalizing kpoint           1 Grassmann_metal     
 
 Vxc Diagonal Elements:
     1 -10.56601   0.00000
     2 -11.31763   0.00000
     3 -11.31763   0.00000
     4 -11.31763   0.00000
     5  -6.48650   0.00000
     6  -6.81579   0.00000
     7  -6.81579   0.00000
     8  -9.47875   0.00000
     9  -9.47875   0.00000
    10  -9.47875   0.00000
    11  -6.30292   0.00000
    12  -6.30292   0.00000
    13  -6.30292   0.00000
    14  -9.49363   0.00000
    15  -6.50364   0.00000
    16  -6.50364   0.00000
    17  -6.50364   0.00000
    18  -5.72132   0.00000
    19  -5.50150  -0.00000
    20  -5.50150  -0.00000
    21  -7.06237   0.00000
    22  -7.06237   0.00000
    23  -7.06237   0.00000
    24  -5.47362   0.00000
iter    1 m=   24 rho=0.77633489E-09 shift    0.00000000
iter    2 m=   24 rho=0.12246921E-09 shift    0.00000000
iter    3 m=   24 rho=0.26268623E-10 shift    0.00000000
iter    4 m=   24 rho=0.52785634E-11 shift    0.00000000
iter    5 m=   24 rho=0.77267733E-12 shift    0.00000000
iter    6 m=   24 rho=0.21552229E-12 shift    0.00000000
iter    7 m=   24 rho=0.99981643E-13 shift    0.00000000
iter    8 m=   24 rho=0.47670305E-13 shift    0.00000000
iter    9 m=   24 rho=0.32103692E-13 shift    0.00000000
iter   10 m=   24 rho=0.21240237E-13 shift    0.00000000
 after  10 iter., residual error = 0.212402E-13
  abs max error =     0.1298569257E-13
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1298569257E-13 x wt =     0.1298569257E-13
  band          2  err =     0.3370181456E-15 x wt =     0.3370181456E-15
  band          3  err =     0.3373124016E-15 x wt =     0.3373124016E-15
  band          4  err =     0.3373124003E-15 x wt =     0.3373124003E-15
  band          5  err =     0.1301273390E-15 x wt =     0.1301273390E-15
  band          6  err =     0.9206350795E-16 x wt =     0.9206350795E-16
  band          7  err =     0.9206350842E-16 x wt =     0.9206350842E-16
  band          8  err =     0.1302093459E-15 x wt =     0.1302093459E-15
  band          9  err =     0.2533188625E-15 x wt =     0.2533188625E-15
  band         10  err =     0.2533188716E-15 x wt =     0.2533188716E-15
  band         11  err =     0.1427551524E-15 x wt =     0.1427551524E-15
  band         12  err =     0.1728474111E-15 x wt =     0.1728474111E-15
  band         13  err =     0.1728474127E-15 x wt =     0.1728474127E-15
  band         14  err =     0.2351150078E-15 x wt =     0.2351150078E-15
  band         15  err =     0.5858569851E-16 x wt =     0.5858569851E-16
  band         16  err =     0.5858569912E-16 x wt =     0.5858569912E-16
  band         17  err =     0.5858569769E-16 x wt =     0.5858569769E-16
  band         18  err =     0.1851504882E-15 x wt =     0.1851504882E-15
  band         19  err =     0.4154063106E-16 x wt =     0.4154063106E-16
  band         20  err =     0.4154063104E-16 x wt =     0.4154063104E-16
  band         21  err =     0.3645780860E-15 x wt =     0.3645780860E-15
  band         22  err =     0.2208372494E-14 x wt =     0.2208372494E-14
  band         23  err =     0.2208289621E-14 x wt =     0.2208289621E-14
  band         24  err =     0.3430055273E-15 x wt =     0.3430055273E-15
 
 Vxc Diagonal Elements:
     1 -10.56605   0.00000
     2 -11.31765   0.00000
     3 -11.31765   0.00000
     4 -11.31765   0.00000
     5  -6.48653   0.00000
     6  -6.81582   0.00000
     7  -6.81582   0.00000
     8  -9.47879   0.00000
     9  -9.47879   0.00000
    10  -9.47879   0.00000
    11  -6.30294   0.00000
    12  -6.30294   0.00000
    13  -6.30294   0.00000
    14  -9.49368   0.00000
    15  -6.50365   0.00000
    16  -6.50365   0.00000
    17  -6.50365   0.00000
    18  -5.72127   0.00000
    19  -5.50150   0.00000
    20  -5.50150   0.00000
    21  -7.06238   0.00000
    22  -7.06238   0.00000
    23  -7.06238   0.00000
    24  -5.47362   0.00000

 The Fermi level (includes vxc(0)) is    1.91707165 eV

 The Fermi level (includes vxc(0)) is    0.14090218 Ry

 vxc0=       -0.46894698572543952464 Ry
 k-point:           1
   -10.058    -3.894    -3.894    -3.894     2.217     4.422     4.422
    (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)  
     6.557     6.557     6.557    10.233    10.233    10.233    11.929
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    13.111    13.111    13.111    13.427    13.796    13.796    19.106
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    19.106    19.106    21.152
    (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY    97.1470    0.0819
  MAX AND MIN COMPLEX COMPONENT     0.17E-13 -0.23E-13

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE: 0.173769E-06
 WITH KINETIC ENERGY:    0.616850



           ITERATION NUMBER  8 :
           ---------------------

           BAND ENERGY          =       0.5556627579   -0.00008657
           HXC  CORRECTION      =       4.5170738983   -0.00003737
           -------------------------------------------------------
           KINETIC  ENERGY      =       7.2993780887    0.00005247
           IONIC    ENERGY      =     -12.1795121906   -0.00013661
           NONLOCAL ENERGY      =       0.9187229615    0.00003493
           HARTREE  ENERGY      =       3.6548451748    0.00006710
           EXCHANGE CORRELATION =      -5.0158324486   -0.00001790
           -------------------------------------------------------
           ALPHA TERM           =       0.0470222289    0.00000000
           EWALD TERM           =      -6.8699619855    0.00000000
           SMEARING CORRECTION  =      -0.0000000000    0.00000000
           MAGNETIC CORRECTION  =      -0.0000000000   -0.00000000
           -------------------------------------------------------
           LSDA+U CORRECTION    =       0.0000000000    0.00000000
           LSDA+U BAND CORRECT. =       0.0000000000    0.00000000
           -------------------------------------------------------
           TOTAL ENERGY(LSDA)   =     -12.1923603996    0.00000000
           NON-VARIATIONAL ETOT =     -12.1923603996   -0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1923603996   -0.00000000
 Is this nscf?  F
 Dump the charge density file: CD            1
 Done with CD
  time for potential mixing    2.2500000000000000     
          88  SCFLOOP # H*Psi  AFTER ITERATION           8
   5.6250000000000000       SCFLOOP TIME  AFTER ITERATION           8

  MAX AND MIN OF CHARGE DENSITY    97.1470    0.0819
  MAX AND MIN COMPLEX COMPONENT     0.17E-13 -0.23E-13
  bands output for GW =           20


 FORCE/STRESS ANALYSIS
 *********************


 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1      0.000   0.000   0.000   -0.0000000000 -0.0000000000 -0.0000000000
  2      1.619   1.619   1.619   -0.0002412368 -0.0002412368 -0.0002412368
  3     -1.619  -1.619   1.619    0.0002412368  0.0002412368 -0.0002412368
  4     -1.619   1.619  -1.619    0.0002412368 -0.0002412368  0.0002412368
  5      1.619  -1.619  -1.619   -0.0002412368  0.0002412368  0.0002412368


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
      -7.34348757 -7.34348757 -7.34348757  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
       -210.99331  -210.99331  -210.99331     0.00000     0.00000     0.00000

                       CPU (s)        WALL (s)           #

 FFT:                    0.000           0.006         100
 FOCK:                   0.000           0.000           0
 EPSREAD:                0.000           0.000           0

 TOTAL:                  5.080           6.450

