
 paratecSGL  trunk  revision 384

 Run on  03-Apr-2012  at  13:24:28 -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


 ================ JOB: NON-SELF-CONSISTENT =====================


 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  0.0010     0.000  0.000  0.001     0.000

 HAMILTONIAN MATRIX DIMENSIONS:
 ---------------------------
            WEIGHT    K-POINT                              DIMENSION
   1        1.0000    0.0000    0.0000    0.0010               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 --------------------
   3.5000000000000000       SCFLOOP TIME  BEFORE ITERATION           1

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.98E-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
 diagonalizing kpoint           1 Grassmann_metal     
iter    1 m=   24 rho= 1.5616703     shift    0.00000000
iter    2 m=   24 rho=0.13153271     shift    0.00000000
iter    3 m=   24 rho=0.29554090E-01 shift    0.00000000
iter    4 m=   24 rho=0.74511352E-02 shift    0.00000000
iter    5 m=   24 rho=0.16420435E-02 shift    0.00000000
iter    6 m=   24 rho=0.25997697E-03 shift    0.00000000
iter    7 m=   24 rho=0.74247000E-04 shift    0.00000000
iter    8 m=   24 rho=0.53773849E-04 shift    0.00000000
iter    9 m=   24 rho=0.35111841E-04 shift    0.00000000
iter   10 m=   24 rho=0.17185787E-04 shift    0.00000000
 after  10 iter., residual error = 0.171858E-04
  abs max error =     0.1118597316E-04
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1118597316E-04 x wt =     0.1118597316E-04
  band          2  err =     0.5178449069E-07 x wt =     0.5178449069E-07
  band          3  err =     0.5403820810E-07 x wt =     0.5403820810E-07
  band          4  err =     0.5403820810E-07 x wt =     0.5403820810E-07
  band          5  err =     0.2354576537E-07 x wt =     0.2354576537E-07
  band          6  err =     0.1725012274E-07 x wt =     0.1725012274E-07
  band          7  err =     0.1725098461E-07 x wt =     0.1725098461E-07
  band          8  err =     0.2248339338E-07 x wt =     0.2248339338E-07
  band          9  err =     0.2654397827E-07 x wt =     0.2654397827E-07
  band         10  err =     0.2654397827E-07 x wt =     0.2654397827E-07
  band         11  err =     0.4564109231E-07 x wt =     0.4564109231E-07
  band         12  err =     0.4781592318E-07 x wt =     0.4781592318E-07
  band         13  err =     0.4781592318E-07 x wt =     0.4781592318E-07
  band         14  err =     0.7046805795E-07 x wt =     0.7046805795E-07
  band         15  err =     0.4341028605E-08 x wt =     0.4341028605E-08
  band         16  err =     0.4328935586E-08 x wt =     0.4328935586E-08
  band         17  err =     0.4328935586E-08 x wt =     0.4328935586E-08
  band         18  err =     0.2354191104E-07 x wt =     0.2354191104E-07
  band         19  err =     0.2140419865E-06 x wt =     0.2140419865E-06
  band         20  err =     0.2140190838E-06 x wt =     0.2140190838E-06
  band         21  err =     0.9427471469E-07 x wt =     0.9427471469E-07
  band         22  err =     0.2363240540E-05 x wt =     0.2363240540E-05
  band         23  err =     0.2363240540E-05 x wt =     0.2363240540E-05
  band         24  err =     0.2092362090E-06 x wt =     0.2092362090E-06

 The Fermi level (includes vxc(0)) is    1.22621237 eV

 The Fermi level (includes vxc(0)) is    0.09012495 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)  
    12.518    12.519    12.519    12.865    13.241    13.242    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.437    18.437    20.732
    (0.000)   (0.000)   (0.000)   (

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

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   47.497471



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

           BAND ENERGY          =       0.0000000000    0.00000000
           HXC  CORRECTION      =       3.2995157143    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       0.0000000000    0.00000000
           IONIC    ENERGY      =     -10.5176480909    0.00000000
           NONLOCAL ENERGY      =       7.2181323766    0.00000000
           HARTREE  ENERGY      =       2.5366858610    0.00000000
           EXCHANGE CORRELATION =      -4.5124008662    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)   =     -12.1451927049    0.00000000
           NON-VARIATIONAL ETOT =     -12.1451927049    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1451927049    0.00000000
  hijacked scf for nscf purposes:
   scf convergence =  T
  nscf convergence =  F
 Is this nscf?  T
          11  SCFLOOP # H*Psi  AFTER ITERATION           1
   3.6250000000000000       SCFLOOP TIME  BEFORE ITERATION           2

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.98E-15

 diagonalizing kpoint           1 Grassmann_metal     
iter    1 m=   24 rho=0.33518212E-04 shift    0.00000000
iter    2 m=   24 rho=0.15073157E-04 shift    0.00000000
iter    3 m=   24 rho=0.65135857E-05 shift    0.00000000
iter    4 m=   24 rho=0.28264862E-05 shift    0.00000000
iter    5 m=   24 rho=0.15606535E-05 shift    0.00000000
iter    6 m=   24 rho=0.95371009E-06 shift    0.00000000
iter    7 m=   24 rho=0.48854071E-06 shift    0.00000000
iter    8 m=   24 rho=0.12708452E-06 shift    0.00000000
iter    9 m=   24 rho=0.92926794E-07 shift    0.00000000
iter   10 m=   24 rho=0.60732859E-07 shift    0.00000000
 after  10 iter., residual error = 0.607329E-07
  abs max error =     0.4092969201E-07
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.4092969201E-07 x wt =     0.4092969201E-07
  band          2  err =     0.6936621793E-10 x wt =     0.6936621793E-10
  band          3  err =     0.6897943817E-10 x wt =     0.6897943817E-10
  band          4  err =     0.6897943817E-10 x wt =     0.6897943817E-10
  band          5  err =     0.1216338397E-10 x wt =     0.1216338397E-10
  band          6  err =     0.1131139357E-10 x wt =     0.1131139357E-10
  band          7  err =     0.1131718977E-10 x wt =     0.1131718977E-10
  band          8  err =     0.4805690309E-09 x wt =     0.4805690309E-09
  band          9  err =     0.4805690309E-09 x wt =     0.4805690309E-09
  band         10  err =     0.5395064095E-09 x wt =     0.5395064095E-09
  band         11  err =     0.1565851215E-09 x wt =     0.1565851215E-09
  band         12  err =     0.1520615847E-09 x wt =     0.1520615847E-09
  band         13  err =     0.1520615847E-09 x wt =     0.1520615847E-09
  band         14  err =     0.2317248066E-08 x wt =     0.2317248066E-08
  band         15  err =     0.4056008894E-12 x wt =     0.4056008894E-12
  band         16  err =     0.3804939936E-12 x wt =     0.3804939936E-12
  band         17  err =     0.3804939937E-12 x wt =     0.3804939937E-12
  band         18  err =     0.1143090337E-09 x wt =     0.1143090337E-09
  band         19  err =     0.5723129565E-10 x wt =     0.5723129565E-10
  band         20  err =     0.5717281646E-10 x wt =     0.5717281646E-10
  band         21  err =     0.4560155374E-09 x wt =     0.4560155374E-09
  band         22  err =     0.7188464585E-08 x wt =     0.7188464585E-08
  band         23  err =     0.7188464585E-08 x wt =     0.7188464585E-08
  band         24  err =     0.2196251473E-09 x wt =     0.2196251473E-09

 The Fermi level (includes vxc(0)) is    1.22621166 eV

 The Fermi level (includes vxc(0)) is    0.09012490 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)  
    12.518    12.519    12.519    12.865    13.241    13.242    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.437    18.437    20.732
    (0.000)   (0.000)   (0.000)   (

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

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   47.497471



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

           BAND ENERGY          =       0.0000000000    0.00000000
           HXC  CORRECTION      =       3.2995157143    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       0.0000000000    0.00000000
           IONIC    ENERGY      =     -10.5176480909    0.00000000
           NONLOCAL ENERGY      =       7.2181323766    0.00000000
           HARTREE  ENERGY      =       2.5366858610    0.00000000
           EXCHANGE CORRELATION =      -4.5124008662    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)   =     -12.1451927049    0.00000000
           NON-VARIATIONAL ETOT =     -12.1451927049    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1451927049    0.00000000
  hijacked scf for nscf purposes:
   scf convergence =  T
  nscf convergence =  F
 Is this nscf?  T
          22  SCFLOOP # H*Psi  AFTER ITERATION           2
   3.7500000000000000       SCFLOOP TIME  BEFORE ITERATION           3

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.98E-15

 diagonalizing kpoint           1 Grassmann_metal     
iter    1 m=   24 rho=0.28565904E-07 shift    0.00000000
iter    2 m=   24 rho=0.11859818E-07 shift    0.00000000
iter    3 m=   24 rho=0.66657858E-08 shift    0.00000000
iter    4 m=   24 rho=0.80903712E-08 shift    0.00000000
iter    5 m=   24 rho=0.27933598E-08 shift    0.00000000
iter    6 m=   24 rho=0.25700296E-08 shift    0.00000000
iter    7 m=   24 rho=0.17372692E-08 shift    0.00000000
iter    8 m=   24 rho=0.17233889E-08 shift    0.00000000
iter    9 m=   24 rho=0.44231385E-09 shift    0.00000000
iter   10 m=   24 rho=0.16239016E-09 shift    0.00000000
 after  10 iter., residual error = 0.162390E-09
  abs max error =     0.8042082685E-10
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.8042082685E-10 x wt =     0.8042082685E-10
  band          2  err =     0.7904664593E-13 x wt =     0.7904664593E-13
  band          3  err =     0.7805881169E-13 x wt =     0.7805881169E-13
  band          4  err =     0.7805881172E-13 x wt =     0.7805881172E-13
  band          5  err =     0.8270252470E-14 x wt =     0.8270252470E-14
  band          6  err =     0.6730526411E-14 x wt =     0.6730526411E-14
  band          7  err =     0.6735401584E-14 x wt =     0.6735401584E-14
  band          8  err =     0.7314265691E-12 x wt =     0.7314265691E-12
  band          9  err =     0.7314265688E-12 x wt =     0.7314265688E-12
  band         10  err =     0.8945252027E-12 x wt =     0.8945252027E-12
  band         11  err =     0.4468371262E-13 x wt =     0.4468371262E-13
  band         12  err =     0.4440550208E-13 x wt =     0.4440550208E-13
  band         13  err =     0.4440550212E-13 x wt =     0.4440550212E-13
  band         14  err =     0.3020391355E-11 x wt =     0.3020391355E-11
  band         15  err =     0.7938812357E-15 x wt =     0.7938812357E-15
  band         16  err =     0.6882097486E-15 x wt =     0.6882097486E-15
  band         17  err =     0.6882097478E-15 x wt =     0.6882097478E-15
  band         18  err =     0.2571699543E-12 x wt =     0.2571699543E-12
  band         19  err =     0.1901676985E-12 x wt =     0.1901676985E-12
  band         20  err =     0.1900489200E-12 x wt =     0.1900489200E-12
  band         21  err =     0.3499780879E-10 x wt =     0.3499780879E-10
  band         22  err =     0.3499780879E-10 x wt =     0.3499780879E-10
  band         23  err =     0.1485595088E-11 x wt =     0.1485595088E-11
  band         24  err =     0.4080396753E-11 x wt =     0.4080396753E-11

 The Fermi level (includes vxc(0)) is    1.22621166 eV

 The Fermi level (includes vxc(0)) is    0.09012490 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)  
    12.518    12.519    12.519    12.865    13.241    13.242    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.437    18.437    20.732
    (0.000)   (0.000)   (0.000)   (

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

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   47.497471



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

           BAND ENERGY          =       0.0000000000    0.00000000
           HXC  CORRECTION      =       3.2995157143    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       0.0000000000    0.00000000
           IONIC    ENERGY      =     -10.5176480909    0.00000000
           NONLOCAL ENERGY      =       7.2181323766    0.00000000
           HARTREE  ENERGY      =       2.5366858610    0.00000000
           EXCHANGE CORRELATION =      -4.5124008662    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)   =     -12.1451927049    0.00000000
           NON-VARIATIONAL ETOT =     -12.1451927049    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1451927049    0.00000000
  hijacked scf for nscf purposes:
   scf convergence =  T
  nscf convergence =  F
 Is this nscf?  T
          33  SCFLOOP # H*Psi  AFTER ITERATION           3
   3.7500000000000000       SCFLOOP TIME  BEFORE ITERATION           4

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.98E-15

 diagonalizing kpoint           1 Grassmann_metal     
iter    1 m=   24 rho=0.13314509E-09 shift    0.00000000
iter    2 m=   24 rho=0.73756057E-10 shift    0.00000000
iter    3 m=   24 rho=0.52162955E-10 shift    0.00000000
iter    4 m=   24 rho=0.15558006E-10 shift    0.00000000
iter    5 m=   24 rho=0.17566720E-10 shift    0.00000000
iter    6 m=   24 rho=0.14185254E-10 shift    0.00000000
iter    7 m=   24 rho=0.57343618E-11 shift    0.00000000
iter    8 m=   24 rho=0.11078134E-11 shift    0.00000000
iter    9 m=   24 rho=0.80254646E-12 shift    0.00000000
iter   10 m=   24 rho=0.36711986E-12 shift    0.00000000
 after  10 iter., residual error = 0.367120E-12
  abs max error =     0.9771230686E-13
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.9771230686E-13 x wt =     0.9771230686E-13
  band          2  err =     0.1048259566E-14 x wt =     0.1048259566E-14
  band          3  err =     0.1013856142E-14 x wt =     0.1013856142E-14
  band          4  err =     0.1013856139E-14 x wt =     0.1013856139E-14
  band          5  err =     0.7598107127E-15 x wt =     0.7598107127E-15
  band          6  err =     0.5805234879E-15 x wt =     0.5805234879E-15
  band          7  err =     0.5806475882E-15 x wt =     0.5806475882E-15
  band          8  err =     0.8484158814E-14 x wt =     0.8484158814E-14
  band          9  err =     0.8484158811E-14 x wt =     0.8484158811E-14
  band         10  err =     0.8550763408E-14 x wt =     0.8550763408E-14
  band         11  err =     0.9524282477E-15 x wt =     0.9524282477E-15
  band         12  err =     0.9099428193E-15 x wt =     0.9099428193E-15
  band         13  err =     0.9099428187E-15 x wt =     0.9099428187E-15
  band         14  err =     0.2558290954E-13 x wt =     0.2558290954E-13
  band         15  err =     0.1282337750E-16 x wt =     0.1282337750E-16
  band         16  err =     0.1263227326E-16 x wt =     0.1263227326E-16
  band         17  err =     0.1263227268E-16 x wt =     0.1263227268E-16
  band         18  err =     0.2320723362E-14 x wt =     0.2320723362E-14
  band         19  err =     0.7508905792E-15 x wt =     0.7508905792E-15
  band         20  err =     0.7505862378E-15 x wt =     0.7505862378E-15
  band         21  err =     0.6427178527E-13 x wt =     0.6427178527E-13
  band         22  err =     0.6427178532E-13 x wt =     0.6427178532E-13
  band         23  err =     0.4110515981E-14 x wt =     0.4110515981E-14
  band         24  err =     0.7402191625E-13 x wt =     0.7402191625E-13

 The Fermi level (includes vxc(0)) is    1.22621166 eV

 The Fermi level (includes vxc(0)) is    0.09012490 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)  
    12.518    12.519    12.519    12.865    13.241    13.242    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.437    18.437    20.732
    (0.000)   (0.000)   (0.000)   (

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

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   47.497471



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

           BAND ENERGY          =       0.0000000000    0.00000000
           HXC  CORRECTION      =       3.2995157143    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       0.0000000000    0.00000000
           IONIC    ENERGY      =     -10.5176480909    0.00000000
           NONLOCAL ENERGY      =       7.2181323766    0.00000000
           HARTREE  ENERGY      =       2.5366858610    0.00000000
           EXCHANGE CORRELATION =      -4.5124008662    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)   =     -12.1451927049    0.00000000
           NON-VARIATIONAL ETOT =     -12.1451927049    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1451927049    0.00000000
  hijacked scf for nscf purposes:
   scf convergence =  T
  nscf convergence =  F
 Is this nscf?  T
          44  SCFLOOP # H*Psi  AFTER ITERATION           4
   3.8750000000000000       SCFLOOP TIME  BEFORE ITERATION           5

  MAX AND MIN OF POTENTIAL     0.6327   -9.0229
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.98E-15

 diagonalizing kpoint           1 Grassmann_metal     
iter    1 m=   24 rho=0.35899089E-12 shift    0.00000000
iter    2 m=   24 rho=0.13752818E-12 shift    0.00000000
iter    3 m=   24 rho=0.13411530E-12 shift    0.00000000
iter    4 m=   24 rho=0.12664963E-12 shift    0.00000000
iter    5 m=   24 rho=0.45526521E-13 shift    0.00000000
iter    6 m=   24 rho=0.25350052E-13 shift    0.00000000
iter    7 m=   24 rho=0.30469362E-13 shift    0.00000000
iter    8 m=   24 rho=0.16889060E-13 shift    0.00000000
  abs max error =     0.2050659475E-14
  band convergence:
   eigenspace fraction =     0.1000000000E+01
  band          1  err =     0.1427660045E-14 x wt =     0.1427660045E-14
  band          2  err =     0.2816313659E-17 x wt =     0.2816313659E-17
  band          3  err =     0.2798120680E-17 x wt =     0.2798120680E-17
  band          4  err =     0.2798120674E-17 x wt =     0.2798120674E-17
  band          5  err =     0.3911604083E-19 x wt =     0.3911604083E-19
  band          6  err =     0.8588744611E-19 x wt =     0.8588744611E-19
  band          7  err =     0.8588967108E-19 x wt =     0.8588967108E-19
  band          8  err =     0.3681526899E-18 x wt =     0.3681526899E-18
  band          9  err =     0.3681527075E-18 x wt =     0.3681527075E-18
  band         10  err =     0.3805565508E-18 x wt =     0.3805565508E-18
  band         11  err =     0.2989728078E-18 x wt =     0.2989728078E-18
  band         12  err =     0.3076490923E-18 x wt =     0.3076490923E-18
  band         13  err =     0.3076491306E-18 x wt =     0.3076491306E-18
  band         14  err =     0.4968007797E-17 x wt =     0.4968007797E-17
  band         15  err =     0.5041152380E-20 x wt =     0.5041152380E-20
  band         16  err =     0.5013875337E-20 x wt =     0.5013875337E-20
  band         17  err =     0.5013873730E-20 x wt =     0.5013873730E-20
  band         18  err =     0.4117274115E-18 x wt =     0.4117274115E-18
  band         19  err =     0.1047109570E-18 x wt =     0.1047109570E-18
  band         20  err =     0.1044685995E-18 x wt =     0.1044685995E-18
  band         21  err =     0.1617264850E-15 x wt =     0.1617264850E-15
  band         22  err =     0.1617264838E-15 x wt =     0.1617264838E-15
  band         23  err =     0.1050829224E-17 x wt =     0.1050829224E-17
  band         24  err =     0.2050659475E-14 x wt =     0.2050659475E-14

 The Fermi level (includes vxc(0)) is    1.22621166 eV

 The Fermi level (includes vxc(0)) is    0.09012490 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)  
    12.518    12.519    12.519    12.865    13.241    13.242    18.437
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    18.437    18.437    20.732
    (0.000)   (0.000)   (0.000)   (

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

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   47.497471



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

           BAND ENERGY          =       0.0000000000    0.00000000
           HXC  CORRECTION      =       3.2995157143    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       0.0000000000    0.00000000
           IONIC    ENERGY      =     -10.5176480909    0.00000000
           NONLOCAL ENERGY      =       7.2181323766    0.00000000
           HARTREE  ENERGY      =       2.5366858610    0.00000000
           EXCHANGE CORRELATION =      -4.5124008662    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)   =     -12.1451927049    0.00000000
           NON-VARIATIONAL ETOT =     -12.1451927049    0.00000000
           TOTAL ENERGY(LSDA+U) =     -12.1451927049    0.00000000
  hijacked scf for nscf purposes:
   scf convergence =  T
  nscf convergence =  T
 Is this nscf?  T
          53  SCFLOOP # H*Psi  AFTER ITERATION           5
   4.1250000000000000       SCFLOOP TIME  AFTER ITERATION           5
  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    0.1176423865  0.1176423865  0.1176423865
  3     -1.619  -1.619   1.619   -0.1176423865 -0.1176423865  0.1176423865
  4     -1.619   1.619  -1.619   -0.1176423865  0.1176423865 -0.1176423865
  5      1.619  -1.619  -1.619    0.1176423865 -0.1176423865 -0.1176423865


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
       0.64310292  0.64310292  0.64310292  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
         18.47765    18.47765    18.47765     0.00000     0.00000     0.00000

                       CPU (s)        WALL (s)           #

 FFT:                    0.010           0.001          17
 FOCK:                   0.000           0.000           0
 EPSREAD:                0.000           0.000           0

 TOTAL:                  3.790           4.520

