 vasp.6.2.1 16May21 (build Jul 28 2021 23:24:15) gamma-only                     
  
 executed on      IFC19_CrayMPICH date 2023.05.07  11:48:40
 running   64 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   64 groups


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


 INCAR:
   NBANDS = 4
   GGA = PE
   LCHARG = .FALSE.
   LWAVE = .FALSE.

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
 
 
 POSCAR:  O  C
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.527-   2 1.15
   2  0.500  0.500  0.473-   1 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    20.0000000000
 C/A-ratio  =     1.0575170000
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  21.1503400000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    8460.1360

  direct lattice vectors                    reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 21.150340000     0.000000000  0.000000000  0.047280564

  length of vectors
    20.000000000 20.000000000 21.150340000     0.050000000  0.050000000  0.047280564

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.527141952
     0.500000000  0.500000000  0.472858048

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.050000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.050000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047280564     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050000000  0.050000000  0.047280564

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The number of bands has been changed from the values supplied in        |
|     the INCAR file. This is a result of running the parallel version.       |
|     The orbitals not found in the WAVECAR file will be initialized with     |
|     random numbers, which is usually adequate. For correlated               |
|     calculations, however, you should redo the groundstate calculation.     |
|     I found NBANDS = 4. Now, NBANDS = 64.                                   |
|                                                                             |
 -----------------------------------------------------------------------------



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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     64
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1790
   dimension x,y,z NGX =    98 NGY =   98 NGZ =  108
   dimension x,y,z NGXF=   196 NGYF=  196 NGZF=  216
   support grid    NGXF=   196 NGYF=  196 NGZF=  216
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.15,  8.15,  8.49 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.29, 16.29, 16.98 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   O  C                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  32.61 32.61 34.49*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.914E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 12.01
  Ionic Valenz
   ZVAL   =   6.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      10.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.39E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    4230.07     28545.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.173094  0.327101  0.407652  0.029962
  Thomas-Fermi vector in A             =   0.887146
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     8460.14
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 21.150340000     0.000000000  0.000000000  0.047280564

  length of vectors
    20.000000000 20.000000000 21.150340000     0.050000000  0.050000000  0.047280564


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.52714195
   0.50000000  0.50000000  0.47285805
 
 position of ions in cartesian coordinates  (Angst):
  10.00000000 10.00000000 11.14923152
  10.00000000 10.00000000 10.00110848
 


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


 use serial FFT for orbitals x direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76893

 maximum and minimum number of plane-waves per node :     76893    76893

 maximum number of plane-waves:     76893
 maximum index in each direction: 
   IXMAX=   32   IYMAX=   32   IZMAX=   34
   IXMIN=    0   IYMIN=  -32   IZMIN=  -34


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   104359. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12308. kBytes
   fftplans  :       9629. kBytes
   grid      :      51188. kBytes
   one-center:          3. kBytes
   wavefun   :       1231. kBytes
 
     INWAV:  cpu time    0.0002: real time    0.0009
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 65   NGY = 65   NGZ = 69
  (NGX  =196   NGY  =196   NGZ  =216)
  gives a total of 291525 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges            0 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.087
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0056: real time    0.0060


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3792: real time    0.3826
    SETDIJ:  cpu time    0.0053: real time    0.0073
     EDDAV:  cpu time    0.8430: real time    0.8683
       DOS:  cpu time    0.0208: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2804

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.8891690E+02  (-0.1444229E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -661.09589611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.17815294
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.10185404
  eigenvalues    EBANDS =       -67.29606046
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        88.91690162 eV

  energy without entropy =       88.81504759  energy(sigma->0) =       88.88295028


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




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    0.8283: real time    0.8490
       DOS:  cpu time    0.0014: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.8296: real time    0.8506

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1029449E+03  (-0.1040332E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -661.09589611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.17815294
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -170.15066615
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.02796230 eV

  energy without entropy =      -14.03955811  energy(sigma->0) =      -14.03182757


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




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    0.3766: real time    0.3799
       DOS:  cpu time    0.0014: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3780: real time    0.3826

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1532777E+01  (-0.1532777E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -661.09589611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.17815294
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.68344302
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.56073916 eV

  energy without entropy =      -15.57233497  energy(sigma->0) =      -15.56460443


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




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.4880: real time    0.5065
       DOS:  cpu time    0.0014: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.4893: real time    0.5081

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.7705484E-02  (-0.7705484E-02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -661.09589611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.17815294
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.69114850
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.56844464 eV

  energy without entropy =      -15.58004046  energy(sigma->0) =      -15.57230991


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    0.3488: real time    0.3525
       DOS:  cpu time    0.0013: real time    0.0017
    CHARGE:  cpu time    0.8046: real time    0.8061
    MIXING:  cpu time    0.0201: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    1.1749: real time    1.1811

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2751996E-05  (-0.2751666E-05)
 number of electron      10.0000067 magnetization 
 augmentation part        0.7195390 magnetization 

 Broyden mixing:
  rms(total) = 0.68554E+00    rms(broyden)= 0.68415E+00
  rms(prec ) = 0.71533E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -661.09589611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.17815294
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.69115125
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.56844740 eV

  energy without entropy =      -15.58004321  energy(sigma->0) =      -15.57231267


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3588: real time    0.4267
    SETDIJ:  cpu time    0.0050: real time    0.0052
     EDDAV:  cpu time    0.5039: real time    0.5044
       DOS:  cpu time    0.0014: real time    0.0019
    CHARGE:  cpu time    0.6767: real time    0.6769
    MIXING:  cpu time    0.0456: real time    0.0467
    --------------------------------------------
      LOOP:  cpu time    1.5914: real time    1.6618

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.6233247E+00  (-0.3566892E+00)
 number of electron      10.0000056 magnetization 
 augmentation part        0.6399103 magnetization 

 Broyden mixing:
  rms(total) = 0.37122E+00    rms(broyden)= 0.37083E+00
  rms(prec ) = 0.38390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0674
  1.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -674.86364029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.98230232
  PAW double counting   =       599.15960811     -601.68312504
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -157.94879129
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94512269 eV

  energy without entropy =      -14.95671850  energy(sigma->0) =      -14.94898796


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2173
    SETDIJ:  cpu time    0.0048: real time    0.0051
     EDDAV:  cpu time    0.5208: real time    0.5210
       DOS:  cpu time    0.0013: real time    0.0017
    CHARGE:  cpu time    0.5887: real time    0.5889
    MIXING:  cpu time    0.0129: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time    1.3273: real time    1.3476

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1269950E+00  (-0.7557794E-01)
 number of electron      10.0000060 magnetization 
 augmentation part        0.6642273 magnetization 

 Broyden mixing:
  rms(total) = 0.19242E+00    rms(broyden)= 0.19240E+00
  rms(prec ) = 0.19886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4608
  0.7362  2.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -676.55933400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.09990407
  PAW double counting   =       696.74644585     -699.23110278
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -156.28256431
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81812767 eV

  energy without entropy =      -14.82972348  energy(sigma->0) =      -14.82199294


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1998: real time    0.2192
    SETDIJ:  cpu time    0.0368: real time    0.0371
     EDDAV:  cpu time    0.4682: real time    0.4683
       DOS:  cpu time    0.0014: real time    0.0018
    CHARGE:  cpu time    0.5884: real time    0.5887
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    1.3040: real time    1.3246

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3322144E-01  (-0.1856028E-01)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6491073 magnetization 

 Broyden mixing:
  rms(total) = 0.47039E-01    rms(broyden)= 0.46995E-01
  rms(prec ) = 0.48651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6079
  2.5043  1.6077  0.7118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.43682731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.39289719
  PAW double counting   =       827.51451012     -830.00244261
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.66156713
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78490623 eV

  energy without entropy =      -14.79650204  energy(sigma->0) =      -14.78877150


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1996: real time    0.2175
    SETDIJ:  cpu time    0.0047: real time    0.0048
     EDDAV:  cpu time    0.4918: real time    0.4921
       DOS:  cpu time    0.0013: real time    0.0019
    CHARGE:  cpu time    0.5135: real time    0.5137
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    1.2207: real time    1.2399

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5153335E-03  (-0.7378098E-03)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6500426 magnetization 

 Broyden mixing:
  rms(total) = 0.60637E-02    rms(broyden)= 0.60566E-02
  rms(prec ) = 0.75398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4603
  0.7156  0.9999  2.4072  1.7185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.01454271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36433824
  PAW double counting   =       857.26148479     -859.71636008
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.08783464
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78439090 eV

  energy without entropy =      -14.79598671  energy(sigma->0) =      -14.78825617


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1955: real time    0.2155
    SETDIJ:  cpu time    0.0047: real time    0.0049
     EDDAV:  cpu time    0.3417: real time    0.3419
       DOS:  cpu time    0.0014: real time    0.0017
    CHARGE:  cpu time    0.5002: real time    0.5004
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    1.0540: real time    1.0750

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.8581683E-03  (-0.1960185E-04)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6505202 magnetization 

 Broyden mixing:
  rms(total) = 0.31736E-02    rms(broyden)= 0.31725E-02
  rms(prec ) = 0.47436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7242
  0.7156  0.9986  2.7900  2.4673  1.6497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.03704349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36213556
  PAW double counting   =       855.37653123     -857.82802656
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.06736930
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78524907 eV

  energy without entropy =      -14.79684488  energy(sigma->0) =      -14.78911434


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1974: real time    0.2144
    SETDIJ:  cpu time    0.0047: real time    0.0048
     EDDAV:  cpu time    0.3362: real time    0.3364
       DOS:  cpu time    0.0013: real time    0.0016
    CHARGE:  cpu time    0.5024: real time    0.5026
    MIXING:  cpu time    0.0107: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    1.0528: real time    1.0707

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.1783629E-02  (-0.3787546E-04)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6504583 magnetization 

 Broyden mixing:
  rms(total) = 0.10945E-02    rms(broyden)= 0.10943E-02
  rms(prec ) = 0.19731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7452
  3.2385  2.4087  0.7155  0.9936  1.5574  1.5574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.38005512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37329377
  PAW double counting   =       854.91254747     -857.35959116
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.74175116
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78703270 eV

  energy without entropy =      -14.79862851  energy(sigma->0) =      -14.79089797


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1933: real time    0.2165
    SETDIJ:  cpu time    0.0047: real time    0.0049
     EDDAV:  cpu time    0.4706: real time    0.4708
       DOS:  cpu time    0.0014: real time    0.0019
    CHARGE:  cpu time    0.4983: real time    0.4986
    MIXING:  cpu time    0.0106: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    1.1789: real time    1.2034

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.7937756E-03  (-0.7470187E-05)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6504051 magnetization 

 Broyden mixing:
  rms(total) = 0.66119E-03    rms(broyden)= 0.66115E-03
  rms(prec ) = 0.12097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9908
  4.5751  2.6198  2.3704  1.6665  0.7155  0.9940  0.9940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.47402535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37469174
  PAW double counting   =       854.93254961     -857.37992336
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.64964261
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78782647 eV

  energy without entropy =      -14.79942228  energy(sigma->0) =      -14.79169174


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1967: real time    0.2205
    SETDIJ:  cpu time    0.0047: real time    0.0050
     EDDAV:  cpu time    0.3377: real time    0.3379
       DOS:  cpu time    0.0014: real time    0.0018
    CHARGE:  cpu time    0.5032: real time    0.5035
    MIXING:  cpu time    0.0148: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    1.0585: real time    1.0837

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.5925918E-03  (-0.9033274E-05)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6503988 magnetization 

 Broyden mixing:
  rms(total) = 0.34856E-03    rms(broyden)= 0.34852E-03
  rms(prec ) = 0.62056E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1625
  5.2431  3.0858  2.4690  2.1026  1.6893  0.7155  1.0071  0.9881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.54790070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37524480
  PAW double counting   =       854.52898646     -856.97733443
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.57593869
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78841906 eV

  energy without entropy =      -14.80001487  energy(sigma->0) =      -14.79228433


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2034: real time    0.2222
    SETDIJ:  cpu time    0.0047: real time    0.0049
     EDDAV:  cpu time    0.4662: real time    0.4664
       DOS:  cpu time    0.0014: real time    0.0018
    CHARGE:  cpu time    0.4990: real time    0.4993
    MIXING:  cpu time    0.0115: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time    1.1863: real time    1.2061

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4399994E-03  (-0.3750491E-05)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6504056 magnetization 

 Broyden mixing:
  rms(total) = 0.26408E-03    rms(broyden)= 0.26398E-03
  rms(prec ) = 0.35228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2550
  6.4087  3.5923  2.5089  2.4029  1.6456  0.7155  0.9710  1.0251  1.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.57323550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37499717
  PAW double counting   =       854.65185796     -857.10004549
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.55095671
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78885906 eV

  energy without entropy =      -14.80045487  energy(sigma->0) =      -14.79272433


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2030: real time    0.2211
    SETDIJ:  cpu time    0.0047: real time    0.0049
     EDDAV:  cpu time    0.4773: real time    0.4776
       DOS:  cpu time    0.0014: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.6864: real time    0.7053

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.9280577E-04  (-0.3721214E-06)
 number of electron      10.0000058 magnetization 
 augmentation part        0.6504056 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.05164900
  Ewald energy   TEWEN  =       200.95485879
  -Hartree energ DENC   =      -681.56948670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37436338
  PAW double counting   =       854.64987153     -857.09780669
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.55441689
  atomic energy  EATOM  =       579.39041991
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78895187 eV

  energy without entropy =      -14.80054768  energy(sigma->0) =      -14.79281714


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.6991
  (the norm of the test charge is              1.0000)
       1 -83.5655       2 -61.7493
 
 
 
 E-fermi :  -8.9002     XC(G=0):  -0.1562     alpha+bet : -0.0207

 Fermi energy:        -8.9002031920

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.2057      2.00000
      2     -14.0649      2.00000
      3     -11.7190      2.00000
      4     -11.7190      2.00000
      5      -9.0686      2.00000
      6      -2.2044      0.00000
      7      -2.2044      0.00000
      8      -0.1450      0.00000
      9       0.1328      0.00000
     10       0.2497      0.00000
     11       0.2590      0.00000
     12       0.2590      0.00000
     13       0.2694      0.00000
     14       0.2729      0.00000
     15       0.5069      0.00000
     16       0.5695      0.00000
     17       0.5695      0.00000
     18       0.5992      0.00000
     19       0.6149      0.00000
     20       0.6277      0.00000
     21       0.6345      0.00000
     22       0.6345      0.00000
     23       0.6465      0.00000
     24       0.6547      0.00000
     25       0.6547      0.00000
     26       0.6807      0.00000
     27       0.9502      0.00000
     28       0.9541      0.00000
     29       0.9626      0.00000
     30       0.9626      0.00000
     31       0.9889      0.00000
     32       0.9891      0.00000
     33       1.0363      0.00000
     34       1.0363      0.00000
     35       1.1946      0.00000
     36       1.2351      0.00000
     37       1.3271      0.00000
     38       1.3271      0.00000
     39       1.3779      0.00000
     40       1.4116      0.00000
     41       1.5023      0.00000
     42       1.5912      0.00000
     43       1.5924      0.00000
     44       1.5924      0.00000
     45       1.6200      0.00000
     46       1.6200      0.00000
     47       1.6317      0.00000
     48       1.6388      0.00000
     49       1.6535      0.00000
     50       1.6535      0.00000
     51       1.7127      0.00000
     52       1.7130      0.00000
     53       1.7471      0.00000
     54       1.7595      0.00000
     55       1.7619      0.00000
     56       1.7650      0.00000
     57       1.7650      0.00000
     58       1.7781      0.00000
     59       1.7781      0.00000
     60       1.7887      0.00000
     61       1.7887      0.00000
     62       1.7906      0.00000
     63       1.7929      0.00000
     64       1.8058      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 14.237 -17.485   0.000   0.144  -0.000  -0.000  -0.182   0.000
-17.485  21.507  -0.000  -0.183   0.000   0.000   0.232  -0.000
  0.000  -0.000 -11.060   0.000  -0.000  13.798  -0.000   0.000
  0.144  -0.183   0.000 -11.200  -0.000  -0.000  13.983   0.000
 -0.000   0.000  -0.000  -0.000 -11.060   0.000   0.000  13.798
 -0.000   0.000  13.798  -0.000   0.000 -17.162   0.000  -0.000
 -0.182   0.232  -0.000  13.983   0.000   0.000 -17.406  -0.000
  0.000  -0.000   0.000   0.000  13.798  -0.000  -0.000 -17.162
 total augmentation occupancy for first ion, spin component:           1
  3.009   0.567   0.000  -0.709   0.000   0.000  -0.301   0.000
  0.567   0.208   0.000  -0.544   0.000   0.000  -0.150   0.000
  0.000   0.000   1.965   0.000   0.000   0.222   0.000   0.000
 -0.709  -0.544   0.000   2.880   0.000   0.000   0.526  -0.000
  0.000   0.000   0.000   0.000   1.965  -0.000   0.000   0.222
  0.000   0.000   0.222   0.000  -0.000   0.025   0.000   0.000
 -0.301  -0.150   0.000   0.526   0.000   0.000   0.122   0.000
  0.000   0.000   0.000  -0.000   0.222   0.000   0.000   0.025


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


    CHARGE:  cpu time    0.5442: real time    0.5442
    FORLOC:  cpu time    0.0087: real time    0.0087
    FORNL :  cpu time    0.0142: real time    0.0148
    STRESS:  cpu time    0.5003: real time    0.5010
    FORCOR:  cpu time    0.2129: real time    0.2140
    FORHAR:  cpu time    0.0684: real time    0.0694
    MIXING:  cpu time    0.2495: real time    0.2495
    OFIELD:  cpu time    0.0002: real time    0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.05165     0.05165     0.05165
  Ewald     -31.54223   -31.54223   264.03929    -0.00000    -0.00000     0.00000
  Hartree   193.37278   193.37278   294.82987    -0.00000    -0.00000     0.00000
  E(xc)     -43.95191   -43.95191   -42.84377    -0.00000     0.00000    -0.00000
  Local    -297.06104  -297.06104  -668.32332     0.00000     0.00000    -0.00000
  n-local   -18.39879   -18.39879   -29.65471    -0.00000     0.00000    -0.00000
  augment     6.21562     6.21562     5.77410     0.00000     0.00000    -0.00000
  Kinetic   190.56111   190.56111   174.82344     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.75282    -0.75282    -1.30346    -0.00000     0.00000    -0.00000
  in kB      -0.14257    -0.14257    -0.24685    -0.00000     0.00000    -0.00000
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8460.14
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 21.150340000     0.000000000  0.000000000  0.047280564

  length of vectors
    20.000000000 20.000000000 21.150340000     0.050000000  0.050000000  0.047280564


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.217E-05 0.228E-05 -.203E+03   0.638E-06 -.669E-06 0.262E+03   0.000E+00 0.000E+00 -.591E+02   0.330E-09 -.346E-09 0.673E-03
   0.860E-06 -.902E-06 0.234E+03   -.638E-06 0.669E-06 -.262E+03   0.827E-24 -.165E-23 0.281E+02   0.362E-10 -.380E-10 0.134E-02
 -----------------------------------------------------------------------------------------------
   -.131E-05 0.138E-05 0.310E+02   -.604E-17 0.105E-16 0.000E+00   0.827E-24 -.165E-23 -.310E+02   0.366E-09 -.384E-09 0.201E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.00000     10.00000     11.14923        -0.000000      0.000000     -0.498868
     10.00000     10.00000     10.00111         0.000000     -0.000000      0.498868
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.013361


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.78895187 eV

  energy  without entropy=      -14.80054768  energy(sigma->0) =      -14.79281714
 


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


    POTLOK:  cpu time    0.2124: real time    0.2181


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


     LOOP+:  cpu time   17.6205: real time   17.9924
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   104359. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12308. kBytes
   fftplans  :       9629. kBytes
   grid      :      51188. kBytes
   one-center:          3. kBytes
   wavefun   :       1231. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       21.755
                            User time (sec):       18.831
                          System time (sec):        2.924
                         Elapsed time (sec):       23.265
  
                   Maximum memory used (kb):      339028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       152694
                          Major page faults:           17
                 Voluntary context switches:         6544
 
 PROFILE, used timers:     267
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           23.273873                                1   1
    2      crpa_reader                           0.000109                              1   2
    3      m_bcast_d                             0.004692                              3   2
    4      inisym                                0.037095                              1   2
    5        posmap                                0.000028                            2   3
    6      brgrid                                0.002079                              1   2
    7      stufak                                0.014135                              1   2
    8      m_sumb_d                              0.002042                              3   2
    9      fft3d_mpi                             0.021173                              1   2
   10        fftbas_plan_mpi                       0.020661                            1   3
   11          dfftw_execute                         0.002465                          3   4
   12          map_forward                           0.017859                          2   4
   13            map_gather                            0.006001                        1   5
   14            m_alltoallv_z                         0.009892                        1   5
   15            map_scatter                           0.001924                        1   5
   16      spher                                 0.079225                              1   2
   17      phase                                 0.013565                              2   2
   18      m_bcast_z                             0.180118                             64   2
   19      setdij_                               0.001121                              2   2
   20        m_sumb_d                              0.000482                            2   3
   21      vectorpot                             0.000045                              1   2
   22      w1_copy                               0.000252                              1   2
   23      fftwav_mpi                            0.114649                              1   2
   24        fftwav                                0.114630                            1   3
   25          fft3d                                 0.066222                          1   4
   26      fftext_mpi                            0.020072                              1   2
   27        fft3d_mpi                             0.019193                            1   3
   28          fft3d                                 0.019173                          1   4
   29      proj                                  0.008002                              1   2
   30        proj1                                 0.007967                            1   3
   31          crexp_mul_wave                        0.004920                          2   4
   32      orthch                                0.059603                              1   2
   33        overl                                 0.000018                            1   3
   34        redis_proj                            0.009820                            3   3
   35          m_alltoall_d                          0.009768                          3   4
   36        redis_pw                              0.015443                            2   3
   37          m_alltoall_d                          0.014473                          2   4
   38        orth1                                 0.029236                            1   3
   39        m_sumb_d                              0.001390                            1   3
   40        choleski                              0.000563                            1   3
   41        lincom                                0.002729                            1   3
   42      redis_pw_over_bands                   0.000004                              1   2
   43      fewald                                0.005951                              1   2
   44        rsp                                   0.000486                            1   3
   45        rcp                                   0.000047                            1   3
   46        m_sumb_d                              0.000090                            5   3
   47      elmin                                16.139784                              1   2
   48        potlok                                2.411917                           11   3
   49          fft3d_mpi                             1.381873                        143   4
   50            fftbas_plan_mpi                       1.098077                      143   5
   51              dfftw_execute                         0.394691                    429   6
   52              map_forward                           0.373326                    154   6
   53                map_gather                            0.036617                   88   7
   54                m_alltoallv_z                         0.178334                   88   7
   55                map_scatter                           0.154516                   88   7
   56              map_backward                          0.285540                    132   6
   57                map_gather                            0.077622                   66   7
   58                m_alltoallv_z                         0.162431                   66   7
   59                map_scatter                           0.042514                   66   7
   60          ggaall_grid                           0.560915                         11   4
   61          m_sumb_d                              0.003736                         55   4
   62          pothar                                0.014436                         11   4
   63            m_sumb_d                              0.000435                       11   5
   64          m_bcast_d                             0.124321                         11   4
   65        potlok_metagga                        0.000038                           11   3
   66        vectorpot                             0.000035                           11   3
   67        setdij_                               0.034105                           11   3
   68          m_sumb_d                              0.032820                         11   4
   69        set_dd_magatom                        0.000040                           11   3
   70        set_dd_paw                            0.048583                           11   3
   71          set_rsgf_all                          0.000046                         11   4
   72          m_sumb_d                              0.046436                         77   4
   73        eddav                                 7.267702                           15   3
   74          phase                                 0.000055                         15   4
   75          redis_proj                            0.241482                        205   4
   76            m_alltoall_d                          0.237691                      205   5
   77          redis_pw                              0.599930                        165   4
   78            m_alltoall_d                          0.518912                      165   5
   79          newband                               0.855279                         70   4
   80            w1_copy                               0.033210                       30   5
   81            redis_pw                              0.058439                       15   5
   82              m_alltoall_d                          0.051157                     15   6
   83            redis_proj                            0.003777                       15   5
   84              m_alltoall_d                          0.003464                     15   6
   85            fftwav_mpi                            0.676612                       15   5
   86              fftwav                                0.676441                     15   6
   87                fft3d                                 0.470005                   15   7
   88            eccp                                  0.072546                       15   5
   89            truncate_high_frequency_w1            0.000052                       15   5
   90            setup_precond                         0.008225                       15   5
   91          m_sumb_d                              0.116573                        180   4
   92          hamiltmu                              2.375848                         55   4
   93            vhamil                                0.607839                       55   5
   94            overl1                                0.001516                       55   5
   95            vnlac0                                0.459876                       55   5
   96              gemm                                  0.375312                    110   6
   97              work_mul_crexp                        0.080297                    110   6
   98            kinhamil                              1.186245                       55   5
   99              fftext_mpi                            1.161738                     55   6
  100                fft3d_mpi                             1.110054                   55   7
  101                  fft3d                                 1.109119                 55   8
  102          overl                                 0.002025                         95   4
  103          truncate_high_frequency_w1            0.000213                         55   4
  104          w1_copy                               0.128014                        135   4
  105          orth1                                 0.355469                        150   4
  106          m_bcast_d                             0.042199                        165   4
  107          apply_precond                         0.017797                         40   4
  108          w1_projall                            0.225007                         40   4
  109            proj1                                 0.224268                       40   5
  110              crexp_mul_wave                        0.055977                     80   6
  111          fftwav_mpi                            1.100892                         40   4
  112            fftwav                                1.100406                       40   5
  113              fft3d                                 0.900730                     40   6
  114        m_sumb_d                              0.020406                           47   3
  115        densta                                0.014717                           15   3
  116          m_sumb_d                              0.010095                        527   4
  117        set_charge                            5.662301                           10   3
  118          soft_charge                           1.176087                         10   4
  119            fftwav_mpi                            0.212096                       10   5
  120              fftwav                                0.211972                     10   6
  121                fft3d                                 0.188240                   10   7
  122            pw_charge                             0.036629                       10   5
  123            m_sumb_d                              0.273438                       10   5
  124            fft_gq                                0.367095                       10   5
  125              fft3d_mpi                             0.355057                     10   6
  126                fftbas_plan_mpi                       0.114450                   10   7
  127                  dfftw_execute                         0.062043                 30   8
  128                  map_backward                          0.050020                 20   8
  129                    map_gather                            0.039693               20   9
  130                    m_alltoallv_z                         0.007941               20   9
  131                    map_scatter                           0.001592               20   9
  132          m_sumb_d                              0.394856                         10   4
  133          depsum                                0.317341                         10   4
  134            m_sumb_d                              0.317014                       10   5
  135          augmentation_charge                   0.110871                         10   4
  136            fft3d_mpi                             0.093303                       10   5
  137              fftbas_plan_mpi                       0.088631                     10   6
  138                dfftw_execute                         0.023091                   30   7
  139                map_backward                          0.062375                   20   7
  140                  map_gather                            0.012399                 10   8
  141                  m_alltoallv_z                         0.043057                 10   8
  142                  map_scatter                           0.006458                 10   8
  143        brmix                                 0.155488                           10   3
  144          m_sumb_d                              0.007560                         60   4
  145          brpre                                 0.002425                         10   4
  146          setg0                                 0.052968                         11   4
  147          broyd                                 0.024456                         10   4
  148            m_sumb_d                              0.004232                      109   5
  149            brsav                                 0.003845                       96   5
  150            brget                                 0.004907                      309   5
  151      rotate_active_occupied_orbital        0.000014                              1   2
  152      force_and_stress                      1.614315                              1   2
  153        set_charge                            0.544033                            1   3
  154          soft_charge                           0.096499                          1   4
  155            fftwav_mpi                            0.021803                        1   5
  156              fftwav                                0.021790                      1   6
  157                fft3d                                 0.019385                    1   7
  158            pw_charge                             0.004058                        1   5
  159            m_sumb_d                              0.028911                        1   5
  160            fft_gq                                0.035524                        1   5
  161              fft3d_mpi                             0.034322                      1   6
  162                fftbas_plan_mpi                       0.010297                    1   7
  163                  dfftw_execute                         0.006102                  3   8
  164                  map_backward                          0.003958                  2   8
  165                    map_gather                            0.003110                2   9
  166                    m_alltoallv_z                         0.000614                2   9
  167                    map_scatter                           0.000159                2   9
  168          m_sumb_d                              0.076734                          1   4
  169          depsum                                0.022201                          1   4
  170            m_sumb_d                              0.022176                        1   5
  171          augmentation_charge                   0.007618                          1   4
  172            fft3d_mpi                             0.005776                        1   5
  173              fftbas_plan_mpi                       0.005319                      1   6
  174                dfftw_execute                         0.002243                    3   7
  175                map_backward                          0.002761                    2   7
  176                  map_gather                            0.001285                  1   8
  177                  m_alltoallv_z                         0.000786                  1   8
  178                  map_scatter                           0.000643                  1   8
  179        forloc                                0.008712                            1   3
  180          m_sumb_d                              0.000049                          1   4
  181        fornl                                 0.012430                            1   3
  182          phase                                 0.000007                          1   4
  183          m_sumb_d                              0.000053                          2   4
  184        fordep                                0.001398                            1   3
  185          setdij_                               0.001325                          6   4
  186            m_sumb_d                              0.000902                        6   5
  187        setdij_                               0.003176                           20   3
  188          m_sumb_d                              0.001749                         20   4
  189        set_dd_magatom                        0.000003                            1   3
  190        set_dd_paw                            0.004119                            1   3
  191          set_rsgf_all                          0.000004                          1   4
  192          m_sumb_d                              0.003980                          7   4
  193        strkin                                0.000783                            1   3
  194          m_sumb_d                              0.000306                          1   4
  195        strelo                                0.007342                            1   3
  196          m_sumb_d                              0.000831                          2   4
  197        strenl                                0.488810                            1   3
  198          spher                                 0.433691                         19   4
  199          phase                                 0.000050                          9   4
  200          proj1                                 0.027401                          9   4
  201            crexp_mul_wave                        0.008296                       18   5
  202          m_sumb_d                              0.027034                          1   4
  203        fft3d_mpi                             0.068279                           11   3
  204          fftbas_plan_mpi                       0.062688                         11   4
  205            dfftw_execute                         0.026563                       33   5
  206            map_forward                           0.015485                       10   5
  207              map_gather                            0.002646                      5   6
  208              m_alltoallv_z                         0.004354                      5   6
  209              map_scatter                           0.008183                      5   6
  210            map_backward                          0.017308                       12   5
  211              map_gather                            0.007010                      6   6
  212              m_alltoallv_z                         0.006022                      6   6
  213              map_scatter                           0.004004                      6   6
  214        ggaall_grid                           0.104728                            1   3
  215        m_sumb_d                              0.000104                            5   3
  216        forhar                                0.018384                            2   3
  217          m_sumb_d                              0.004132                          2   4
  218        strehar                               0.007614                            1   3
  219          m_sumb_d                              0.000122                          1   4
  220        chggra                                0.056880                            1   3
  221          fft3d_mpi                             0.018082                          3   4
  222            fftbas_plan_mpi                       0.016687                        3   5
  223              dfftw_execute                         0.007094                      9   6
  224              map_backward                          0.002557                      2   6
  225                map_gather                            0.001121                    1   7
  226                m_alltoallv_z                         0.000737                    1   7
  227                map_scatter                           0.000643                    1   7
  228              map_forward                           0.006138                      4   6
  229                map_gather                            0.001038                    2   7
  230                m_alltoallv_z                         0.001759                    2   7
  231                map_scatter                           0.003249                    2   7
  232          m_sumb_d                              0.000044                          2   4
  233          pothar                                0.001358                          1   4
  234            m_sumb_d                              0.000043                        1   5
  235        brmix                                 0.249486                            1   3
  236          m_sumb_d                              0.000200                          6   4
  237          brpre                                 0.000154                          1   4
  238          setg0                                 0.005455                          1   4
  239          broyd                                 0.240590                          1   4
  240            m_sumb_d                              0.236501                       17   5
  241            brsav                                 0.001122                       16   5
  242            brget                                 0.000874                       59   5
  243        m_bcast_d                             0.000162                            2   3
  244      potlok                                0.200822                              1   2
  245        fft3d_mpi                             0.114717                           13   3
  246          fftbas_plan_mpi                       0.089166                         13   4
  247            dfftw_execute                         0.035791                       39   5
  248            map_forward                           0.033693                       14   5
  249              map_gather                            0.003138                      8   6
  250              m_alltoallv_z                         0.008748                      8   6
  251              map_scatter                           0.021446                      8   6
  252            map_backward                          0.015808                       12   5
  253              map_gather                            0.006945                      6   6
  254              m_alltoallv_z                         0.004766                      6   6
  255              map_scatter                           0.003820                      6   6
  256        ggaall_grid                           0.055648                            1   3
  257        m_sumb_d                              0.000105                            5   3
  258        pothar                                0.001451                            1   3
  259          m_sumb_d                              0.000175                          1   4
  260        m_bcast_d                             0.005398                            1   3
  261      potlok_metagga                        0.000003                              1   2
  262      set_dd_magatom                        0.000003                              1   2
  263      set_dd_paw                            0.004659                              1   2
  264        set_rsgf_all                          0.000003                            1   3
  265        m_sumb_d                              0.004471                            7   3
  266      densta                                0.000961                              1   2
  267        m_sumb_d                              0.000666                           36   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              4.749380           1
 set_charge                              4.004127          11
 fft3d                                   2.772873         123
 m_sumb_d                                1.640895        1244
 eddav                                   1.206919          15
 m_alltoall_d                            0.835465         405
 ggaall_grid                             0.721291          13
 vhamil                                  0.607839          55
 fft3d_mpi                               0.587558         249
 dfftw_execute                           0.560083         579
 elmin                                   0.524452           1
 spher                                   0.512916          20
 fftwav                                  0.480657          67
 m_alltoallv_z                           0.429441         216
 orth1                                   0.384705         151
 gemm                                    0.375312         110
 potlok                                  0.350139          12
 soft_charge                             0.293032          11
 map_scatter                             0.249152         216
 map_gather                              0.198626         216
 proj1                                   0.190443          50
 m_bcast_z                               0.180118          64
 m_bcast_d                               0.176772         182
 w1_copy                                 0.161475         166
 hamiltmu                                0.120372          55
 redis_pw                                0.089271         182
 work_mul_crexp                          0.080297         110
 eccp                                    0.072546          15
 brmix                                   0.071167          11
 crexp_mul_wave                          0.069193         100
 fftbas_plan_mpi                         0.059069         193
 setg0                                   0.058423          12
 fftext_mpi                              0.052563          56
 pw_charge                               0.040687          11
 force_and_stress                        0.037872           1
 chggra                                  0.037396           1
 inisym                                  0.037067           1
 kinhamil                                0.024507          55
 augmentation_charge                     0.019410          11
 apply_precond                           0.017797          40
 pothar                                  0.016592          13
 forhar                                  0.014252           2
 stufak                                  0.014135           1
 phase                                   0.013677          27
 broyd                                   0.013564          11
 fft_gq                                  0.013240          11
 fornl                                   0.012370           1
 forloc                                  0.008663           1
 setup_precond                           0.008225          15
 strehar                                 0.007492           1
 strelo                                  0.006511           1
 brget                                   0.005781         368
 fewald                                  0.005328           1
 brsav                                   0.004967         112
 map_backward                            0.004952         202
 densta                                  0.004918          16
 map_forward                             0.004654         184
 vnlac0                                  0.004267          55
 redis_proj                              0.004155         223
 setdij_                                 0.003773          39
 lincom                                  0.002729           1
 brpre                                   0.002579          11
 set_dd_paw                              0.002420          13
 newband                                 0.002417          70
 brgrid                                  0.002079           1
 overl                                   0.002043          96
 overl1                                  0.001516          55
 fftwav_mpi                              0.000814          67
 w1_projall                              0.000739          40
 strenl                                  0.000634           1
 choleski                                0.000563           1
 rsp                                     0.000486           1
 strkin                                  0.000477           1
 orthch                                  0.000404           1
 depsum                                  0.000352          11
 truncate_high_frequency_w1              0.000266          70
 crpa_reader                             0.000109           1
 vectorpot                               0.000080          12
 fordep                                  0.000073           1
 set_rsgf_all                            0.000053          13
 rcp                                     0.000047           1
 set_dd_magatom                          0.000046          13
 potlok_metagga                          0.000041          12
 proj                                    0.000035           1
 posmap                                  0.000028           2
 rotate_active_occupied_orbital          0.000014           1
 redis_pw_over_bands                     0.000004           1
 ---------------------------------------------------------------
  summed up times    23.2738730907440     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             23.273873           1
 elmin                                  16.139784           1
 eddav                                   7.267702          15
 set_charge                              6.206334          11
 fft3d_mpi                               3.221828         249
 fft3d                                   2.772873         123
 potlok                                  2.612739          12
 hamiltmu                                2.375848          55
 fftwav_mpi                              2.126052          67
 fftwav                                  2.125238          67
 m_sumb_d                                1.640895        1244
 force_and_stress                        1.614315           1
 fftbas_plan_mpi                         1.505978         193
 soft_charge                             1.272586          11
 kinhamil                                1.186245          55
 fftext_mpi                              1.181810          56
 newband                                 0.855279          70
 m_alltoall_d                            0.835465         405
 ggaall_grid                             0.721291          13
 redis_pw                                0.673812         182
 vhamil                                  0.607839          55
 dfftw_execute                           0.560083         579
 spher                                   0.512916          20
 strenl                                  0.488810           1
 vnlac0                                  0.459876          55
 map_forward                             0.446500         184
 map_backward                            0.440326         202
 m_alltoallv_z                           0.429441         216
 brmix                                   0.404974          11
 fft_gq                                  0.402619          11
 orth1                                   0.384705         151
 gemm                                    0.375312         110
 depsum                                  0.339542          11
 broyd                                   0.265046          11
 proj1                                   0.259636          50
 redis_proj                              0.255079         223
 map_scatter                             0.249152         216
 w1_projall                              0.225007          40
 map_gather                              0.198626         216
 m_bcast_z                               0.180118          64
 m_bcast_d                               0.176772         182
 w1_copy                                 0.161475         166
 augmentation_charge                     0.118489          11
 work_mul_crexp                          0.080297         110
 eccp                                    0.072546          15
 crexp_mul_wave                          0.069193         100
 orthch                                  0.059603           1
 setg0                                   0.058423          12
 set_dd_paw                              0.057360          13
 chggra                                  0.056880           1
 pw_charge                               0.040687          11
 setdij_                                 0.039727          39
 inisym                                  0.037095           1
 forhar                                  0.018384           2
 apply_precond                           0.017797          40
 pothar                                  0.017245          13
 densta                                  0.015678          16
 stufak                                  0.014135           1
 phase                                   0.013677          27
 fornl                                   0.012430           1
 forloc                                  0.008712           1
 setup_precond                           0.008225          15
 proj                                    0.008002           1
 strehar                                 0.007614           1
 strelo                                  0.007342           1
 fewald                                  0.005951           1
 brget                                   0.005781         368
 brsav                                   0.004967         112
 lincom                                  0.002729           1
 brpre                                   0.002579          11
 brgrid                                  0.002079           1
 overl                                   0.002043          96
 overl1                                  0.001516          55
 fordep                                  0.001398           1
 strkin                                  0.000783           1
 choleski                                0.000563           1
 rsp                                     0.000486           1
 truncate_high_frequency_w1              0.000266          70
 crpa_reader                             0.000109           1
 vectorpot                               0.000080          12
 set_rsgf_all                            0.000053          13
 rcp                                     0.000047           1
 set_dd_magatom                          0.000046          13
 potlok_metagga                          0.000041          12
 posmap                                  0.000028           2
 rotate_active_occupied_orbital          0.000014           1
 redis_pw_over_bands                     0.000004           1
 ---------------------------------------------------------------
 
Profiling took   0.026576  0.023892  0.006190  0.005128 seconds
Profiling took   0.029587 seconds
