vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.12  20:59:42
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 60
   ALGO = Normal (blocked Davidson)
   ISPIN = 2
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.99 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Si 05Jan2001                  
  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
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  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 Cl 06Sep2000                  
  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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   168.010    0.54E-04    0.25E-03    0.48E-07
   0      7    10.119   164.674    0.53E-04    0.25E-03    0.47E-07
   1      7    10.119    69.222    0.45E-03    0.63E-03    0.13E-06
   1      7    10.119    56.786    0.45E-03    0.62E-03    0.13E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  3       EATOM= -409.7259
 kinetic energy error for atom=    0.0089 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  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  0.941  0.512  0.443-  59 1.88
   2  0.425  0.860  0.429-
   3  0.299  0.013  0.603-  47 2.15
   4  0.955  0.615  0.952-
   5  0.002  0.238  0.433-  69 1.60  49 2.07   6 2.29  25 2.29  16 2.33  58 2.45  20 2.46  32 2.49

   6  0.252  0.238  0.318-  49 0.25  43 0.93  63 1.09  32 1.76   5 2.29  24 2.29   8 2.33
   7  0.002  0.311  0.064-  40 1.60  56 1.66  23 2.17   8 2.34  27 2.34  18 2.37
   8  0.252  0.311  0.188-  63 1.50  48 1.54  56 1.62  43 1.77   6 2.33   7 2.34  26 2.34  10 2.37

   9  0.002  0.388  0.437-  70 1.10  29 2.34  10 2.34  16 2.37
  10  0.252  0.388  0.314-   9 2.34  28 2.34   8 2.37  56 2.52
  11  0.307  0.513  0.699-
  12  0.227  0.045  0.838-
  13  0.044  0.892  0.543-
  14  0.484  0.903  0.898-  52 2.04
  15  0.252  0.238  0.818-  40 2.24  34 2.29  17 2.33  23 2.37
  16  0.002  0.311  0.564-   5 2.33  17 2.34  36 2.34   9 2.37
  17  0.252  0.311  0.688-  60 1.27  54 1.44  15 2.33  16 2.34  19 2.37
  18  0.002  0.388  0.937-  56 2.31  38 2.34  19 2.34   7 2.37
  19  0.252  0.388  0.814-  54 2.16  37 2.34  18 2.34  17 2.37
  20  0.691  0.262  0.417-  25 1.31  69 1.37  24 1.58   5 2.46
  21  0.884  0.125  0.347-
  22  0.574  0.693  0.777-  30 1.44
  23  0.054  0.234  0.986-  40 0.95   7 2.17  15 2.37
  24  0.502  0.238  0.433-  32 1.44  20 1.58  25 2.29   6 2.29
  25  0.752  0.238  0.318-  69 0.98  20 1.31  24 2.29   5 2.29  27 2.33
  26  0.502  0.311  0.064-  48 2.01  34 2.33   8 2.34  27 2.34  37 2.37
  27  0.752  0.311  0.188-  62 1.29  25 2.33  26 2.34   7 2.34  29 2.37
  28  0.502  0.388  0.437-  46 0.75  57 1.10  10 2.34  29 2.34
  29  0.752  0.388  0.314-  62 1.37  46 1.82   9 2.34  28 2.34  27 2.37
  30  0.565  0.687  0.645-  22 1.44
  31  0.016  0.862  0.903-  68 1.11
  32  0.323  0.236  0.473-  24 1.44  49 1.64   6 1.76  43 1.91   5 2.49
  33  0.485  0.068  0.437-
  34  0.502  0.238  0.933-  15 2.29  35 2.29  26 2.33
  35  0.752  0.238  0.818-  34 2.29  36 2.33
  36  0.752  0.311  0.688-  35 2.33  16 2.34  38 2.37
  37  0.502  0.388  0.937-  19 2.34  38 2.34  26 2.37
  38  0.752  0.388  0.814-  18 2.34  37 2.34  36 2.37
  39  0.205  0.971  0.079-
  40  0.104  0.268  0.983-  23 0.95   7 1.60  15 2.24
  41  0.281  0.553  0.428-  73 0.83
  42  0.717  0.665  0.348-
  43  0.271  0.274  0.326-  63 0.35   6 0.93  49 1.05   8 1.77  32 1.91
  44  0.303  0.700  0.401-
  45  0.773  0.905  0.633-
  46  0.597  0.380  0.440-  28 0.75  57 1.29  29 1.82
  47  0.419  0.083  0.676-   3 2.15
  48  0.311  0.361  0.117-  66 1.13  56 1.24   8 1.54  26 2.01
  49  0.234  0.235  0.335-   6 0.25  43 1.05  32 1.64   5 2.07
  50  0.052  0.752  0.685-
  51  0.638  0.521  0.549-
  52  0.444  0.823  0.898-  14 2.04
  53  0.793  0.781  0.092-
  54  0.408  0.321  0.759-  17 1.44  19 2.16
  55  0.433  0.483  0.061-
  56  0.151  0.355  0.106-  48 1.24  66 1.51   8 1.62   7 1.66  18 2.31  10 2.52
  57  0.544  0.424  0.485-  28 1.10  46 1.29
  58  0.840  0.179  0.570-   5 2.45
  59  0.928  0.506  0.615-   1 1.88
  60  0.262  0.322  0.573-  17 1.27
  61  0.845  0.072  0.602-
  62  0.816  0.356  0.222-  27 1.29  29 1.37
  63  0.293  0.279  0.299-  43 0.35   6 1.09   8 1.50
  64  0.731  0.609  0.550-
  65  0.251  0.161  0.543-
  66  0.295  0.364  0.014-  48 1.13  56 1.51
  67  0.967  0.754  0.449-
  68  0.053  0.902  0.934-  31 1.11
  69  0.844  0.261  0.352-  25 0.98  20 1.37   5 1.60
  70  0.866  0.399  0.458-   9 1.10
  71  0.993  0.808  0.446-
  72  0.022  0.646  0.677-
  73  0.357  0.558  0.375-  41 0.83
  74  0.327  0.443  0.165-
  75  0.242  0.095  0.725-
 
 -----------------------------------------------------------------------------
|                                                                             |
|           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 distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6631000000
 B/A-ratio  =     1.4142135689
 C/A-ratio  =     3.3049549138
  
  Lattice vectors:
  
 A1 = (  -7.6631000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  10.8372600000)
 A3 = (   0.0000000000,  25.3262000000,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The constrained configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2103.2651

  direct lattice vectors                    reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246

  position of ions in fractional coordinates (direct lattice)
     0.941076600  0.512145930  0.443010720
     0.424639550  0.860455540  0.429245570
     0.299472080  0.012816040  0.603179130
     0.954853710  0.615266150  0.952077030
     0.002128210  0.238350550  0.433190650
     0.252128210  0.238350550  0.318205250
     0.002128210  0.311267910  0.063807790
     0.252128210  0.311267910  0.187588110
     0.002128210  0.387772040  0.437420240
     0.252128210  0.387772040  0.313975660
     0.307314270  0.513209750  0.699145030
     0.227262670  0.045022450  0.838271280
     0.044139600  0.891972880  0.542561630
     0.483684200  0.902863870  0.898383890
     0.252128210  0.238350550  0.818205250
     0.002128210  0.311267910  0.563807790
     0.252128210  0.311267910  0.687588110
     0.002128210  0.387772040  0.937420240
     0.252128210  0.387772040  0.813975660
     0.691306220  0.261857850  0.416942550
     0.884002530  0.124815030  0.347271690
     0.574022440  0.693472580  0.776688570
     0.054435020  0.233876150  0.985671250
     0.502128210  0.238350550  0.433190650
     0.752128210  0.238350550  0.318205250
     0.502128210  0.311267910  0.063807790
     0.752128210  0.311267910  0.187588110
     0.502128210  0.387772040  0.437420240
     0.752128210  0.387772040  0.313975660
     0.564677200  0.686958060  0.644966960
     0.016038110  0.862264000  0.903112360
     0.322525310  0.236454600  0.473186560
     0.485080920  0.067707640  0.437402420
     0.502128210  0.238350550  0.933190650
     0.752128210  0.238350550  0.818205250
     0.752128210  0.311267910  0.687588110
     0.502128210  0.387772040  0.937420240
     0.752128210  0.387772040  0.813975660
     0.204564660  0.971136280  0.079188940
     0.104181660  0.268235200  0.982774800
     0.281148280  0.552678650  0.427580440
     0.717398070  0.664565970  0.347557070
     0.270570700  0.274349030  0.325675020
     0.302861770  0.699922380  0.400699480
     0.773175460  0.905294150  0.633186290
     0.596651150  0.379944990  0.440185160
     0.418557860  0.083164680  0.675596790
     0.311357110  0.360989160  0.117054000
     0.233520340  0.234548560  0.335216540
     0.052350370  0.751688020  0.684952550
     0.637981540  0.521169210  0.549010690
     0.444358050  0.823182820  0.897869180
     0.793090940  0.781308750  0.092265420
     0.407608870  0.320762860  0.758623730
     0.433437010  0.483216290  0.060696580
     0.150720880  0.355487680  0.106376170
     0.543610660  0.424204990  0.484588630
     0.840019770  0.178968370  0.570498330
     0.927744890  0.506122670  0.615446430
     0.261918370  0.321532390  0.573384330
     0.844776410  0.071681690  0.601595080
     0.816421130  0.356015010  0.222389900
     0.292577110  0.278699380  0.299069050
     0.731032840  0.609005390  0.549732100
     0.251282500  0.161476440  0.542643160
     0.294949170  0.364498270  0.013876670
     0.967377550  0.754188440  0.448708700
     0.052921800  0.902472380  0.934381690
     0.843877010  0.260843490  0.351887050
     0.866115440  0.398751350  0.457867920
     0.993158060  0.808159300  0.445543490
     0.021608430  0.645628830  0.676952890
     0.356765380  0.557875310  0.374702280
     0.326581030  0.443172360  0.164536990
     0.241531630  0.094868140  0.725489660

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.043498497  0.000000000  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.039484802  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.046137123     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.043498497  0.039484802  0.046137123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.043498  0.000000  0.000000      2.000000
  0.000000  0.000000  0.046137      1.000000
  0.043498  0.000000  0.046137      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    225
   number of dos      NEDOS =    301   number of ions     NIONS =     75
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 272160
   max r-space proj   IRMAX =   1476   max aug-charges    IRDMAX=   4525
   dimension x,y,z NGX =    40 NGY =  126 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=  252 NGZF=  108
   support grid    NGXF=    80 NGYF=  252 NGZF=  108
   ions per type =              40  15   4  16
   NGX,Y,Z   is equivalent  to a cutoff of   8.68,  8.27,  8.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.36, 16.54, 16.57 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    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  =      2    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.  12.50 41.30 17.67*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   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=  -0.134E-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 =  28.09 16.00 35.45  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  7.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.99  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     294.0000    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 =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.04       189.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.849622  1.605553  9.821477  0.721858
  Thomas-Fermi vector in A             =   1.965472
 
 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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    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
 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           78
 real space projection 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 :     2103.27
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.167
   0.04349850  0.00000000  0.00000000       0.333
   0.00000000  0.00000000  0.04613712       0.167
   0.04349850  0.00000000  0.04613712       0.333
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.167
   0.33333333  0.00000000  0.00000000       0.333
   0.00000000  0.00000000  0.50000000       0.167
   0.33333333  0.00000000  0.50000000       0.333
 
 position of ions in fractional coordinates (direct lattice) 
   0.94107660  0.51214593  0.44301072
   0.42463955  0.86045554  0.42924557
   0.29947208  0.01281604  0.60317913
   0.95485371  0.61526615  0.95207703
   0.00212821  0.23835055  0.43319065
   0.25212821  0.23835055  0.31820525
   0.00212821  0.31126791  0.06380779
   0.25212821  0.31126791  0.18758811
   0.00212821  0.38777204  0.43742024
   0.25212821  0.38777204  0.31397566
   0.30731427  0.51320975  0.69914503
   0.22726267  0.04502245  0.83827128
   0.04413960  0.89197288  0.54256163
   0.48368420  0.90286387  0.89838389
   0.25212821  0.23835055  0.81820525
   0.00212821  0.31126791  0.56380779
   0.25212821  0.31126791  0.68758811
   0.00212821  0.38777204  0.93742024
   0.25212821  0.38777204  0.81397566
   0.69130622  0.26185785  0.41694255
   0.88400253  0.12481503  0.34727169
   0.57402244  0.69347258  0.77668857
   0.05443502  0.23387615  0.98567125
   0.50212821  0.23835055  0.43319065
   0.75212821  0.23835055  0.31820525
   0.50212821  0.31126791  0.06380779
   0.75212821  0.31126791  0.18758811
   0.50212821  0.38777204  0.43742024
   0.75212821  0.38777204  0.31397566
   0.56467720  0.68695806  0.64496696
   0.01603811  0.86226400  0.90311236
   0.32252531  0.23645460  0.47318656
   0.48508092  0.06770764  0.43740242
   0.50212821  0.23835055  0.93319065
   0.75212821  0.23835055  0.81820525
   0.75212821  0.31126791  0.68758811
   0.50212821  0.38777204  0.93742024
   0.75212821  0.38777204  0.81397566
   0.20456466  0.97113628  0.07918894
   0.10418166  0.26823520  0.98277480
   0.28114828  0.55267865  0.42758044
   0.71739807  0.66456597  0.34755707
   0.27057070  0.27434903  0.32567502
   0.30286177  0.69992238  0.40069948
   0.77317546  0.90529415  0.63318629
   0.59665115  0.37994499  0.44018516
   0.41855786  0.08316468  0.67559679
   0.31135711  0.36098916  0.11705400
   0.23352034  0.23454856  0.33521654
   0.05235037  0.75168802  0.68495255
   0.63798154  0.52116921  0.54901069
   0.44435805  0.82318282  0.89786918
   0.79309094  0.78130875  0.09226542
   0.40760887  0.32076286  0.75862373
   0.43343701  0.48321629  0.06069658
   0.15072088  0.35548768  0.10637617
   0.54361066  0.42420499  0.48458863
   0.84001977  0.17896837  0.57049833
   0.92774489  0.50612267  0.61544643
   0.26191837  0.32153239  0.57338433
   0.84477641  0.07168169  0.60159508
   0.81642113  0.35601501  0.22238990
   0.29257711  0.27869938  0.29906905
   0.73103284  0.60900539  0.54973210
   0.25128250  0.16147644  0.54264316
   0.29494917  0.36449827  0.01387667
   0.96737755  0.75418844  0.44870870
   0.05292180  0.90247238  0.93438169
   0.84387701  0.26084349  0.35188705
   0.86611544  0.39875135  0.45786792
   0.99315806  0.80815930  0.44554349
   0.02160843  0.64562883  0.67695289
   0.35676538  0.55787531  0.37470228
   0.32658103  0.44317236  0.16453699
   0.24153163  0.09486814  0.72548966
 
 position of ions in cartesian coordinates  (Angst):
   7.21156409 12.97071025  4.80102236
   3.25405534 21.79206910  4.65184585
   2.29488450  0.32458159  6.53680906
   7.31713947 15.58235357 10.31790631
   0.01630869  6.03651370  4.69459970
   1.93208369  6.03651370  3.44847303
   0.01630869  7.88323334  0.69150161
   1.93208369  7.88323334  2.03294112
   0.01630869  9.82079224  4.74043687
   1.93208369  9.82079224  3.40263586
   2.35497998 12.99765277  7.57681647
   1.74153657  1.14024757  9.08456381
   0.33824617 22.59028355  5.87988145
   3.70652039 22.86611094  9.73601980
   1.93208369  6.03651370  8.86710303
   0.01630869  7.88323334  6.11013161
   1.93208369  7.88323334  7.45157112
   0.01630869  9.82079224 10.15906687
   1.93208369  9.82079224  8.82126586
   5.29754869  6.63186428  4.51851482
   6.77419979  3.16109041  3.76347360
   4.39879136 17.56302526  8.41717597
   0.41714100  5.92319415 10.68197561
   3.84785869  6.03651370  4.69459970
   5.76363369  6.03651370  3.44847303
   3.84785869  7.88323334  0.69150161
   5.76363369  7.88323334  2.03294112
   3.84785869  9.82079224  4.74043687
   5.76363369  9.82079224  3.40263586
   4.32717785 17.39803722  6.98967464
   0.12290164 21.83787052  9.78726345
   2.47154370  5.98849649  5.12804578
   3.71722360  1.71477723  4.74024375
   3.84785869  6.03651370 10.11322970
   5.76363369  6.03651370  8.86710303
   5.76363369  7.88323334  7.45157112
   3.84785869  9.82079224 10.15906687
   5.76363369  9.82079224  8.82126586
   1.56759945 24.59519165  0.85819113
   0.79835448  6.79337832 10.65058603
   2.15446738 13.99725003  4.63380040
   5.49749315 16.83093067  3.76656633
   2.07341033  6.94821840  3.52942487
   2.32086003 17.72637418  4.34248445
   5.92492087 22.92766070  6.86200445
   4.57219743  9.62256281  4.77040103
   3.20745074  2.10624532  7.32161807
   2.38596067  9.14248366  1.26854463
   1.78948972  5.94022374  3.63282880
   0.40116612 19.03740113  7.42300887
   4.88891634 13.19923565  5.94977159
   3.40516017 20.84809274  9.73044175
   6.07753518 19.78758166  0.99990435
   3.12354753  8.12370434  8.22140260
   3.32147115 12.23803240  0.65778462
   1.15498918  9.00315208  1.15282621
   4.16574285 10.74350042  5.25161298
   6.43715550  4.53258873  6.18263873
   7.10940187 12.81816396  6.66975298
   2.00710666  8.14319362  6.21391506
   6.47360611  1.81542482  6.51964230
   6.25631676  9.01650735  2.41009717
   2.24204765  7.05839624  3.24108905
   5.60197776 15.42379231  5.95758970
   1.92560293  4.08958461  5.88076501
   2.26022498  9.23135609  0.15038508
   7.41311090 19.10072727  4.86277285
   0.40554505 22.85619599 10.12613731
   6.46671392  6.60617440  3.81349145
   6.63712923 10.09885644  4.96203369
   7.61066953 20.46760406  4.82847064
   0.16558756 16.35132487  7.33631448
   2.73392878 14.12886168  4.06074603
   2.50262309 11.22387182  1.78313014
   1.85088103  2.40264949  7.86232007
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38281
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   38169
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   38176
 k-point  4 :   0.3333 0.0000 0.5000  plane waves:   38178

 maximum and minimum number of plane-waves per node :     38281    38169

 maximum number of plane-waves:     38281
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   41   IZMAX=   17
   IXMIN=  -12   IYMIN=  -41   IZMIN=  -18

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    50 to avoid them
 WARNING: aliasing errors must be expected set NGY to   168 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    72 to avoid them

 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   530063. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7056. kBytes
   fftplans  :      26165. kBytes
   grid      :      93566. kBytes
   one-center:        460. kBytes
   wavefun   :     372816. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 83   NGZ = 35
  (NGX  = 80   NGY  =252   NGZ  =108)
  gives a total of  72625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     294.0000000 magnetization      75.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1392
 Maximum index for augmentation-charges         1510 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.138
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 5x 2



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



 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3138602E+04  (-0.1008766E+05)
 number of electron     294.0000000 magnetization      75.0000000
 augmentation part      294.0000000 magnetization      75.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22757.05460064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       166.49379104
  PAW double counting   =     10046.92708312    -9370.43527668
  entropy T*S    EENTRO =        -0.01240254
  eigenvalues    EBANDS =      -839.22518732
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3138.60195150 eV

  energy without entropy =     3138.61435404  energy(sigma->0) =     3138.60608568


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




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



 eigenvalue-minimisations  :  5067
 total energy-change (2. order) :-0.1940720E+04  (-0.1819451E+04)
 number of electron     294.0000000 magnetization      75.0000000
 augmentation part      294.0000000 magnetization      75.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22757.05460064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       166.49379104
  PAW double counting   =     10046.92708312    -9370.43527668
  entropy T*S    EENTRO =         0.00081030
  eigenvalues    EBANDS =     -2779.95834333
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1197.88200833 eV

  energy without entropy =     1197.88119803  energy(sigma->0) =     1197.88173823


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




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



 eigenvalue-minimisations  :  4617
 total energy-change (2. order) :-0.3103966E+03  (-0.2974917E+03)
 number of electron     294.0000000 magnetization      75.0000000
 augmentation part      294.0000000 magnetization      75.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22757.05460064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       166.49379104
  PAW double counting   =     10046.92708312    -9370.43527668
  entropy T*S    EENTRO =        -0.00971352
  eigenvalues    EBANDS =     -3090.34440643
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       887.48542141 eV

  energy without entropy =      887.49513493  energy(sigma->0) =      887.48865925


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




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



 eigenvalue-minimisations  :  5139
 total energy-change (2. order) :-0.1434851E+02  (-0.1418851E+02)
 number of electron     294.0000000 magnetization      75.0000000
 augmentation part      294.0000000 magnetization      75.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22757.05460064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       166.49379104
  PAW double counting   =     10046.92708312    -9370.43527668
  entropy T*S    EENTRO =        -0.00848610
  eigenvalues    EBANDS =     -3104.69414856
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       873.13690671 eV

  energy without entropy =      873.14539281  energy(sigma->0) =      873.13973541


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




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



 eigenvalue-minimisations  :  5103
 total energy-change (2. order) :-0.3954761E+00  (-0.3946947E+00)
 number of electron     294.0000192 magnetization      69.4691817
 augmentation part       -0.5704191 magnetization      54.3904016

 Broyden mixing:
  rms(total) = 0.34757E+03    rms(broyden)= 0.34757E+03
  rms(prec ) = 0.34758E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22757.05460064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       166.49379104
  PAW double counting   =     10046.92708312    -9370.43527668
  entropy T*S    EENTRO =        -0.00795593
  eigenvalues    EBANDS =     -3105.09015482
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       872.74143062 eV

  energy without entropy =      872.74938654  energy(sigma->0) =      872.74408259


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




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



 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1041300E+03  (-0.6328572E+02)
 number of electron     294.0000262 magnetization      62.0333049
 augmentation part       -9.7128256 magnetization      40.8725519

 Broyden mixing:
  rms(total) = 0.14382E+03    rms(broyden)= 0.14382E+03
  rms(prec ) = 0.14400E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6759
  1.6759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23774.62927338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       274.18886974
  PAW double counting   =  14638016.11372824-14637364.05347031
  entropy T*S    EENTRO =        -0.03418613
  eigenvalues    EBANDS =     -2066.62274108
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       976.87147161 eV

  energy without entropy =      976.90565773  energy(sigma->0) =      976.88286698


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




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



 eigenvalue-minimisations  :  5868
 total energy-change (2. order) :-0.2066135E+04  (-0.1803351E+04)
 number of electron     294.0000074 magnetization      59.9301360
 augmentation part        1.3595839 magnetization      37.9442820

 Broyden mixing:
  rms(total) = 0.33190E+02    rms(broyden)= 0.33187E+02
  rms(prec ) = 0.39069E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1438
  1.7448  0.5428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22372.20479590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       257.46832035
  PAW double counting   =  40327561.57434927-40326920.17806426
  entropy T*S    EENTRO =        -0.00989952
  eigenvalues    EBANDS =     -5507.82219314
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.26373867 eV

  energy without entropy =    -1089.25383914  energy(sigma->0) =    -1089.26043883


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




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



 eigenvalue-minimisations  :  5931
 total energy-change (2. order) : 0.1859638E+04  (-0.7617442E+03)
 number of electron     294.0000120 magnetization      57.4552567
 augmentation part        2.9136331 magnetization      43.8022855

 Broyden mixing:
  rms(total) = 0.24875E+02    rms(broyden)= 0.24874E+02
  rms(prec ) = 0.25898E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9368
  1.8233  0.6482  0.3389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -22511.58807323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       239.60171187
  PAW double counting   =  41857509.63716127-41856867.67719861
  entropy T*S    EENTRO =         0.01509945
  eigenvalues    EBANDS =     -3491.52255317
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       770.37469211 eV

  energy without entropy =      770.35959266  energy(sigma->0) =      770.36965896


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




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



 eigenvalue-minimisations  :  4932
 total energy-change (2. order) : 0.1849915E+03  (-0.1822498E+03)
 number of electron     294.0000152 magnetization      55.7100146
 augmentation part        0.8186121 magnetization      36.1152072

 Broyden mixing:
  rms(total) = 0.17494E+02    rms(broyden)= 0.17493E+02
  rms(prec ) = 0.18079E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8389
  1.8874  0.7448  0.3616  0.3616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23250.90044976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       237.51970557
  PAW double counting   =  43925835.29554861-43925196.93790110
  entropy T*S    EENTRO =         0.00280584
  eigenvalues    EBANDS =     -2561.52204860
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       955.36620508 eV

  energy without entropy =      955.36339925  energy(sigma->0) =      955.36526981


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




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



 eigenvalue-minimisations  :  4815
 total energy-change (2. order) : 0.5152792E+02  (-0.5373166E+02)
 number of electron     294.0000240 magnetization      52.9641143
 augmentation part       -3.1932022 magnetization      37.2099909

 Broyden mixing:
  rms(total) = 0.19311E+02    rms(broyden)= 0.19309E+02
  rms(prec ) = 0.20000E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8378
  2.0855  0.8817  0.4458  0.4458  0.3303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23108.32267302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       241.45627899
  PAW double counting   =  44926351.19036282-44925715.51683304
  entropy T*S    EENTRO =        -0.03061347
  eigenvalues    EBANDS =     -2653.79094001
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1006.89412679 eV

  energy without entropy =     1006.92474026  energy(sigma->0) =     1006.90433128


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




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



 eigenvalue-minimisations  :  4437
 total energy-change (2. order) : 0.2019657E+02  (-0.2246680E+02)
 number of electron     294.0000207 magnetization      50.8103249
 augmentation part       -3.2941807 magnetization      31.5658850

 Broyden mixing:
  rms(total) = 0.91114E+01    rms(broyden)= 0.91088E+01
  rms(prec ) = 0.10600E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.1532  1.0752  0.5220  0.5220  0.3781  0.3021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23527.39429844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       246.28456629
  PAW double counting   =  47413544.04099400-47412910.43721320
  entropy T*S    EENTRO =        -0.04051627
  eigenvalues    EBANDS =     -2217.27137717
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1027.09069974 eV

  energy without entropy =     1027.13121600  energy(sigma->0) =     1027.10420516


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




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



 eigenvalue-minimisations  :  4671
 total energy-change (2. order) :-0.4416097E+02  (-0.2030374E+02)
 number of electron     294.0000104 magnetization      49.9007026
 augmentation part       -6.6149713 magnetization      29.4039439

 Broyden mixing:
  rms(total) = 0.11031E+02    rms(broyden)= 0.11028E+02
  rms(prec ) = 0.12322E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.2455  1.0572  0.5278  0.5278  0.4081  0.2962  0.2962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23276.44966066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       242.79660540
  PAW double counting   =  47225846.71769959-47225213.11988492
  entropy T*S    EENTRO =         0.01403789
  eigenvalues    EBANDS =     -2508.93760988
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       982.92973195 eV

  energy without entropy =      982.91569407  energy(sigma->0) =      982.92505266


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




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



 eigenvalue-minimisations  :  4257
 total energy-change (2. order) : 0.7737240E+02  (-0.9608823E+01)
 number of electron     294.0000125 magnetization      49.3734024
 augmentation part       -2.1745453 magnetization      28.6044095

 Broyden mixing:
  rms(total) = 0.68703E+01    rms(broyden)= 0.68685E+01
  rms(prec ) = 0.74579E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  2.2134  1.0379  0.5617  0.5617  0.4271  0.3350  0.3350  0.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23490.93883009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       238.31169438
  PAW double counting   =  47553386.18083511-47552752.78551075
  entropy T*S    EENTRO =         0.05849398
  eigenvalues    EBANDS =     -2212.43309292
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1060.30213425 eV

  energy without entropy =     1060.24364026  energy(sigma->0) =     1060.28263625


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




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



 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1484500E+02  (-0.3608951E+01)
 number of electron     294.0000161 magnetization      48.0847046
 augmentation part       -2.9712773 magnetization      24.7306922

 Broyden mixing:
  rms(total) = 0.58226E+01    rms(broyden)= 0.58218E+01
  rms(prec ) = 0.60939E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  2.2300  0.9663  0.6796  0.6796  0.4044  0.4044  0.3810  0.2132  0.2132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23505.80798979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       238.93835707
  PAW double counting   =  47374987.41461033-47374354.21278547
  entropy T*S    EENTRO =         0.06278397
  eigenvalues    EBANDS =     -2183.15638997
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1075.14713066 eV

  energy without entropy =     1075.08434669  energy(sigma->0) =     1075.12620267


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




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



 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.2593630E+02  (-0.6302045E+01)
 number of electron     294.0000152 magnetization      45.6627969
 augmentation part       -6.4682849 magnetization      19.8932486

 Broyden mixing:
  rms(total) = 0.65581E+01    rms(broyden)= 0.65550E+01
  rms(prec ) = 0.74824E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  2.2474  1.0755  0.9733  0.9733  0.4544  0.4544  0.3505  0.2542  0.2542  0.2096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23632.89758546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       236.87206172
  PAW double counting   =  47488611.95347392-47487979.02526916
  entropy T*S    EENTRO =         0.02229943
  eigenvalues    EBANDS =     -2079.62269915
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1049.21082584 eV

  energy without entropy =     1049.18852641  energy(sigma->0) =     1049.20339270


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------



 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2511054E+02  (-0.1151064E+02)
 number of electron     294.0000207 magnetization      43.6861985
 augmentation part       -4.8485358 magnetization      18.2132933

 Broyden mixing:
  rms(total) = 0.63494E+01    rms(broyden)= 0.63460E+01
  rms(prec ) = 0.68012E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7456
  2.4828  1.3115  1.0044  1.0044  0.4762  0.4762  0.4518  0.2980  0.2511  0.2511
  0.1948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23472.43964428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.86466270
  PAW double counting   =  47635515.65363301-47634881.69361992
  entropy T*S    EENTRO =        -0.00763764
  eigenvalues    EBANDS =     -2254.18565730
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1024.10028111 eV

  energy without entropy =     1024.10791875  energy(sigma->0) =     1024.10282699


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------



 eigenvalue-minimisations  :  4410
 total energy-change (2. order) : 0.2012383E+02  (-0.3767004E+01)
 number of electron     294.0000230 magnetization      42.5896811
 augmentation part       -4.1187701 magnetization      21.1280724

 Broyden mixing:
  rms(total) = 0.55902E+01    rms(broyden)= 0.55887E+01
  rms(prec ) = 0.58535E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  2.6522  1.3435  0.9591  0.9591  0.5279  0.5279  0.4216  0.4216  0.2901  0.2505
  0.2505  0.1965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23475.15478805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.35327440
  PAW double counting   =  47731088.15345291-47730453.91549005
  entropy T*S    EENTRO =        -0.01290074
  eigenvalues    EBANDS =     -2230.10798075
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1044.22411224 eV

  energy without entropy =     1044.23701298  energy(sigma->0) =     1044.22841249


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------



 eigenvalue-minimisations  :  4518
 total energy-change (2. order) : 0.3952428E+01  (-0.2759173E+01)
 number of electron     294.0000103 magnetization      41.6441560
 augmentation part       -4.1240919 magnetization      21.4552991

 Broyden mixing:
  rms(total) = 0.60977E+01    rms(broyden)= 0.60954E+01
  rms(prec ) = 0.63624E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  2.9022  1.5069  0.9098  0.9098  0.5492  0.5492  0.3854  0.3854  0.2783  0.2783
  0.2290  0.2290  0.1925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23485.59877677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.97264371
  PAW double counting   =  47814043.74127646-47813409.55429289
  entropy T*S    EENTRO =         0.01902646
  eigenvalues    EBANDS =     -2215.31188079
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1048.17654071 eV

  energy without entropy =     1048.15751425  energy(sigma->0) =     1048.17019856


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------



 eigenvalue-minimisations  :  4365
 total energy-change (2. order) :-0.1845885E+01  (-0.4174961E+01)
 number of electron     294.0000184 magnetization      40.8208522
 augmentation part       -4.5358616 magnetization      18.1732190

 Broyden mixing:
  rms(total) = 0.55056E+01    rms(broyden)= 0.55030E+01
  rms(prec ) = 0.57854E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  3.0870  1.5559  0.8851  0.8851  0.6026  0.6026  0.4099  0.4099  0.3006  0.3006
  0.2168  0.2168  0.1921  0.1470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23506.82134296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.30256281
  PAW double counting   =  47992151.53907101-47991517.42959692
  entropy T*S    EENTRO =         0.04471749
  eigenvalues    EBANDS =     -2195.21329990
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1046.33065607 eV

  energy without entropy =     1046.28593858  energy(sigma->0) =     1046.31575024


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------



 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.5027267E+01  (-0.6332727E+00)
 number of electron     294.0000149 magnetization      40.4207231
 augmentation part       -4.2209070 magnetization      18.3506685

 Broyden mixing:
  rms(total) = 0.41728E+01    rms(broyden)= 0.41713E+01
  rms(prec ) = 0.43178E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  3.1428  1.5799  0.8560  0.8560  0.6417  0.6417  0.4183  0.4183  0.2936  0.2936
  0.2100  0.2100  0.1928  0.1670  0.1033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23523.33319845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.56666562
  PAW double counting   =  48161451.66637165-48160817.58653358
  entropy T*S    EENTRO =        -0.01192634
  eigenvalues    EBANDS =     -2173.85200023
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1051.35792320 eV

  energy without entropy =     1051.36984954  energy(sigma->0) =     1051.36189864


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------



 eigenvalue-minimisations  :  4221
 total energy-change (2. order) : 0.2572986E+01  (-0.2335012E+00)
 number of electron     294.0000165 magnetization      40.3333442
 augmentation part       -4.8796576 magnetization      16.8571477

 Broyden mixing:
  rms(total) = 0.34566E+01    rms(broyden)= 0.34552E+01
  rms(prec ) = 0.35379E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  3.1227  1.5721  0.8622  0.8622  0.6371  0.6371  0.4042  0.4042  0.2941  0.2941
  0.2064  0.2064  0.1942  0.1469  0.1438  0.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23528.07966161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.18331555
  PAW double counting   =  48234916.39651326-48234282.34022418
  entropy T*S    EENTRO =        -0.07281281
  eigenvalues    EBANDS =     -2167.06476559
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.93090915 eV

  energy without entropy =     1054.00372196  energy(sigma->0) =     1053.95518009


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------



 eigenvalue-minimisations  :  3951
 total energy-change (2. order) :-0.1849025E+00  (-0.2106779E+00)
 number of electron     294.0000187 magnetization      40.3249267
 augmentation part       -4.6447014 magnetization      17.5448446

 Broyden mixing:
  rms(total) = 0.32866E+01    rms(broyden)= 0.32858E+01
  rms(prec ) = 0.33616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  3.1164  1.5728  0.8712  0.8712  0.6359  0.6359  0.2216  0.3842  0.3842  0.3001
  0.3001  0.2536  0.2536  0.1925  0.2013  0.2013  0.1316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23520.26652477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.91613438
  PAW double counting   =  48227769.56187906-48227135.37846369
  entropy T*S    EENTRO =         0.03243055
  eigenvalues    EBANDS =     -2175.02799337
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.74600669 eV

  energy without entropy =     1053.71357614  energy(sigma->0) =     1053.73519651


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------



 eigenvalue-minimisations  :  3951
 total energy-change (2. order) : 0.1891618E+00  (-0.9827132E-02)
 number of electron     294.0000187 magnetization      40.3269076
 augmentation part       -4.6560407 magnetization      17.5211467

 Broyden mixing:
  rms(total) = 0.32573E+01    rms(broyden)= 0.32573E+01
  rms(prec ) = 0.33344E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5940
  3.1176  1.5708  0.8713  0.8713  0.6368  0.6368  0.2724  0.3693  0.3693  0.2783
  0.2783  0.2925  0.2925  0.2040  0.2040  0.1941  0.1377  0.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23520.56313069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.05909034
  PAW double counting   =  48227800.60574066-48227166.42245496
  entropy T*S    EENTRO =         0.03777652
  eigenvalues    EBANDS =     -2174.69039791
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.93516849 eV

  energy without entropy =     1053.89739197  energy(sigma->0) =     1053.92257631


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :  4779
 total energy-change (2. order) : 0.6825504E-01  (-0.8900676E-03)
 number of electron     294.0000187 magnetization      40.3219119
 augmentation part       -4.6461103 magnetization      17.4873787

 Broyden mixing:
  rms(total) = 0.32484E+01    rms(broyden)= 0.32484E+01
  rms(prec ) = 0.33243E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  3.1157  1.5698  0.8718  0.8718  0.6404  0.6404  0.2997  0.2997  0.3702  0.3702
  0.3231  0.3231  0.2882  0.2882  0.2173  0.2173  0.2013  0.1699  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23520.77768059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.11591598
  PAW double counting   =  48226409.25751952-48225775.07958960
  entropy T*S    EENTRO =         0.03622924
  eigenvalues    EBANDS =     -2174.45751556
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1054.00342352 eV

  energy without entropy =     1053.96719428  energy(sigma->0) =     1053.99134711


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------



 eigenvalue-minimisations  :  4491
 total energy-change (2. order) :-0.1972291E+00  (-0.1394927E-01)
 number of electron     294.0000183 magnetization      40.3215823
 augmentation part       -4.7286013 magnetization      17.3018397

 Broyden mixing:
  rms(total) = 0.33544E+01    rms(broyden)= 0.33542E+01
  rms(prec ) = 0.34386E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  3.1169  1.5695  0.8714  0.8714  0.6404  0.6404  0.2748  0.2748  0.3743  0.3743
  0.3220  0.3220  0.2942  0.2813  0.2182  0.2182  0.2035  0.1721  0.1257  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23524.61094907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.29099839
  PAW double counting   =  48214309.46765177-48213675.33074271
  entropy T*S    EENTRO =         0.02992151
  eigenvalues    EBANDS =     -2170.94923002
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.80619441 eV

  energy without entropy =     1053.77627289  energy(sigma->0) =     1053.79622057


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------



 eigenvalue-minimisations  :  3870
 total energy-change (2. order) : 0.1702727E-01  (-0.7006012E-02)
 number of electron     294.0000183 magnetization      40.4348636
 augmentation part       -4.6986701 magnetization      17.5036661

 Broyden mixing:
  rms(total) = 0.33488E+01    rms(broyden)= 0.33486E+01
  rms(prec ) = 0.34254E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  3.0909  1.5723  0.8803  0.8803  0.6418  0.6418  0.4747  0.4256  0.4256  0.3955
  0.3955  0.3637  0.3637  0.3158  0.2206  0.2206  0.2539  0.2016  0.2016  0.1801
  0.1271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23523.51469466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.29180586
  PAW double counting   =  48212892.04256476-48212257.90087627
  entropy T*S    EENTRO =         0.04526450
  eigenvalues    EBANDS =     -2172.04938707
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.82322167 eV

  energy without entropy =     1053.77795717  energy(sigma->0) =     1053.80813350


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------



 eigenvalue-minimisations  :  4311
 total energy-change (2. order) :-0.6136349E+00  (-0.2028212E+00)
 number of electron     294.0000178 magnetization      40.4592186
 augmentation part       -4.3517884 magnetization      17.3928743

 Broyden mixing:
  rms(total) = 0.35177E+01    rms(broyden)= 0.35170E+01
  rms(prec ) = 0.35961E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  3.0892  1.5694  0.8850  0.8850  0.6445  0.6445  0.5313  0.4671  0.4671  0.3881
  0.3881  0.3453  0.3453  0.3012  0.3012  0.2249  0.2249  0.2033  0.2033  0.1952
  0.1661  0.1267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23520.95473617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.06556706
  PAW double counting   =  48165666.74308392-48165032.66835640
  entropy T*S    EENTRO =         0.03604530
  eigenvalues    EBANDS =     -2174.92056143
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.20958679 eV

  energy without entropy =     1053.17354150  energy(sigma->0) =     1053.19757170


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :  3852
 total energy-change (2. order) :-0.6456670E-01  (-0.2300355E-01)
 number of electron     294.0000176 magnetization      40.4340196
 augmentation part       -4.3131349 magnetization      17.2489669

 Broyden mixing:
  rms(total) = 0.36340E+01    rms(broyden)= 0.36339E+01
  rms(prec ) = 0.37134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  3.0886  1.5699  0.8845  0.8845  0.5561  0.6443  0.6443  0.4798  0.4798  0.3844
  0.3844  0.3408  0.3408  0.2916  0.2916  0.2145  0.2145  0.1842  0.1889  0.1889
  0.1873  0.1873  0.1272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23522.71340872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.18807878
  PAW double counting   =  48157353.35713466-48156719.31203369
  entropy T*S    EENTRO =         0.04442679
  eigenvalues    EBANDS =     -2173.32772226
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.14502009 eV

  energy without entropy =     1053.10059330  energy(sigma->0) =     1053.13021116


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :  3861
 total energy-change (2. order) : 0.8251516E-01  (-0.1652909E-01)
 number of electron     294.0000179 magnetization      40.4673799
 augmentation part       -4.3165690 magnetization      17.3886316

 Broyden mixing:
  rms(total) = 0.35680E+01    rms(broyden)= 0.35679E+01
  rms(prec ) = 0.36488E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  3.0876  1.5701  0.6087  0.8843  0.8843  0.5060  0.5060  0.6436  0.6436  0.3215
  0.3215  0.3965  0.3965  0.3577  0.3577  0.3152  0.3152  0.2243  0.2243  0.2135
  0.2135  0.2079  0.1746  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23519.95224037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.09228472
  PAW double counting   =  48167171.48447882-48166537.38666927
  entropy T*S    EENTRO =         0.04921272
  eigenvalues    EBANDS =     -2175.96807589
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.22753525 eV

  energy without entropy =     1053.17832253  energy(sigma->0) =     1053.21113101


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------



 eigenvalue-minimisations  :  3987
 total energy-change (2. order) : 0.2205133E+00  (-0.2088266E-01)
 number of electron     294.0000176 magnetization      40.4689987
 augmentation part       -4.3047864 magnetization      17.3722201

 Broyden mixing:
  rms(total) = 0.35924E+01    rms(broyden)= 0.35923E+01
  rms(prec ) = 0.36779E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  3.0882  1.5684  0.6680  0.8870  0.8870  0.5649  0.5649  0.6451  0.6451  0.4675
  0.4675  0.4091  0.4091  0.3737  0.3737  0.3137  0.3137  0.3051  0.2242  0.2242
  0.2222  0.2175  0.2175  0.1759  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23519.07468018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.39071265
  PAW double counting   =  48157831.93082753-48157197.86363072
  entropy T*S    EENTRO =         0.07818266
  eigenvalues    EBANDS =     -2176.92190795
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.44804853 eV

  energy without entropy =     1053.36986587  energy(sigma->0) =     1053.42198764


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  4050
 total energy-change (2. order) :-0.4100069E-01  (-0.2091592E-02)
 number of electron     294.0000176 magnetization      40.4566914
 augmentation part       -4.2993623 magnetization      17.3627687

 Broyden mixing:
  rms(total) = 0.35902E+01    rms(broyden)= 0.35901E+01
  rms(prec ) = 0.36763E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  3.0937  1.5643  0.7522  0.6496  0.6496  0.8937  0.8937  0.5503  0.5503  0.6454
  0.6454  0.4161  0.4161  0.3846  0.3846  0.3578  0.3578  0.3152  0.3152  0.2237
  0.2237  0.2154  0.2154  0.2150  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23518.90670571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.37117691
  PAW double counting   =  48158025.53300860-48157391.46539511
  entropy T*S    EENTRO =         0.07881069
  eigenvalues    EBANDS =     -2177.11239207
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.40704783 eV

  energy without entropy =     1053.32823715  energy(sigma->0) =     1053.38077760


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------



 eigenvalue-minimisations  :  3906
 total energy-change (2. order) : 0.1694037E-01  (-0.1537429E-02)
 number of electron     294.0000176 magnetization      40.3692827
 augmentation part       -4.2968000 magnetization      17.3151860

 Broyden mixing:
  rms(total) = 0.35801E+01    rms(broyden)= 0.35801E+01
  rms(prec ) = 0.36664E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6146
  3.0928  1.5598  0.8669  0.7905  0.7905  0.8831  0.8831  0.6756  0.6756  0.6323
  0.6323  0.5448  0.5448  0.4193  0.4193  0.3959  0.3959  0.3344  0.3344  0.3241
  0.2239  0.2239  0.2161  0.2161  0.2166  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23518.05342368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.38082871
  PAW double counting   =  48164490.89554863-48163856.81805653
  entropy T*S    EENTRO =         0.07893366
  eigenvalues    EBANDS =     -2177.96838710
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.42398820 eV

  energy without entropy =     1053.34505455  energy(sigma->0) =     1053.39767699


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------



 eigenvalue-minimisations  :  3915
 total energy-change (2. order) : 0.4839539E-01  (-0.5761847E-01)
 number of electron     294.0000176 magnetization      40.1064848
 augmentation part       -4.2958480 magnetization      17.1875708

 Broyden mixing:
  rms(total) = 0.35624E+01    rms(broyden)= 0.35621E+01
  rms(prec ) = 0.36361E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  3.0815  1.5818  0.9175  0.8721  0.8721  0.7698  0.7698  0.8877  0.8877  0.6383
  0.6383  0.6262  0.6262  0.4428  0.4428  0.4282  0.4282  0.3689  0.3689  0.3307
  0.3307  0.2239  0.2239  0.2160  0.2160  0.2165  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23522.85365878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.83297936
  PAW double counting   =  48157247.24148119-48156613.17145971
  entropy T*S    EENTRO =         0.05140310
  eigenvalues    EBANDS =     -2173.53690610
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.47238359 eV

  energy without entropy =     1053.42098049  energy(sigma->0) =     1053.45524922


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.1110838E+00  (-0.2224456E+00)
 number of electron     294.0000166 magnetization      40.0224617
 augmentation part       -4.2138034 magnetization      18.5044771

 Broyden mixing:
  rms(total) = 0.36021E+01    rms(broyden)= 0.36004E+01
  rms(prec ) = 0.36500E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  3.0903  1.5916  0.9241  0.9168  0.9168  0.7372  0.7372  0.8743  0.8743  0.6430
  0.6430  0.5928  0.5928  0.4652  0.4652  0.4101  0.4101  0.3685  0.3685  0.3607
  0.3402  0.3402  0.2239  0.2239  0.2160  0.2160  0.2165  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23530.56421346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.84893529
  PAW double counting   =  48123796.10457465-48123162.03921737
  entropy T*S    EENTRO =         0.05727780
  eigenvalues    EBANDS =     -2166.95460165
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.36129980 eV

  energy without entropy =     1053.30402200  energy(sigma->0) =     1053.34220720


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.6877628E-01  (-0.5992251E-01)
 number of electron     294.0000168 magnetization      40.0069473
 augmentation part       -4.3625119 magnetization      18.1750733

 Broyden mixing:
  rms(total) = 0.36841E+01    rms(broyden)= 0.36840E+01
  rms(prec ) = 0.37248E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  3.0878  1.5930  0.9257  0.9256  0.9256  0.7343  0.7343  0.8739  0.8739  0.6449
  0.6449  0.5873  0.5873  0.4653  0.4653  0.4080  0.4080  0.3673  0.3673  0.3480
  0.3480  0.3390  0.2239  0.2239  0.2160  0.2160  0.2165  0.1756  0.1269  0.0690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23539.06695528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       225.26443550
  PAW double counting   =  48107811.38373649-48107177.41091785
  entropy T*S    EENTRO =         0.05005158
  eigenvalues    EBANDS =     -2158.83637145
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.29252352 eV

  energy without entropy =     1053.24247194  energy(sigma->0) =     1053.27583966


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------



 eigenvalue-minimisations  :  4239
 total energy-change (2. order) : 0.4802969E-01  (-0.7582462E-02)
 number of electron     294.0000170 magnetization      39.8115029
 augmentation part       -4.3977099 magnetization      17.8276095

 Broyden mixing:
  rms(total) = 0.37479E+01    rms(broyden)= 0.37479E+01
  rms(prec ) = 0.37881E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  3.0820  1.5917  0.9445  1.0412  1.0412  0.7220  0.7220  0.8812  0.8812  0.6441
  0.6441  0.6078  0.6078  0.4968  0.4968  0.4616  0.4616  0.4357  0.4357  0.4093
  0.3789  0.3789  0.3282  0.3282  0.2239  0.2239  0.2160  0.2160  0.2165  0.1756
  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23539.62216167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       225.40822230
  PAW double counting   =  48098032.94574544-48097398.99079990
  entropy T*S    EENTRO =         0.03782031
  eigenvalues    EBANDS =     -2158.34681781
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1053.34055321 eV

  energy without entropy =     1053.30273290  energy(sigma->0) =     1053.32794644


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------



 eigenvalue-minimisations  :  3924
 total energy-change (2. order) : 0.1636963E+01  (-0.1697952E+00)
 number of electron     294.0000169 magnetization      39.0137084
 augmentation part       -4.4472079 magnetization      17.1091660

 Broyden mixing:
  rms(total) = 0.39322E+01    rms(broyden)= 0.39321E+01
  rms(prec ) = 0.39655E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  3.0446  1.5382  0.9555  1.1368  1.1368  1.0172  0.7337  0.7337  0.7694  0.7694
  0.8487  0.6651  0.6651  0.6374  0.6374  0.4950  0.4950  0.4304  0.4304  0.4345
  0.4345  0.3877  0.3877  0.3242  0.3242  0.2239  0.2239  0.2160  0.2160  0.2165
  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23546.13191965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.02028984
  PAW double counting   =  48075388.72839453-48074754.85709536
  entropy T*S    EENTRO =         0.04447999
  eigenvalues    EBANDS =     -2151.73517744
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1054.97751644 eV

  energy without entropy =     1054.93303645  energy(sigma->0) =     1054.96268978


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------



 eigenvalue-minimisations  :  4221
 total energy-change (2. order) : 0.2379826E+02  (-0.4709268E+01)
 number of electron     294.0000163 magnetization      38.6736532
 augmentation part       -4.5487984 magnetization      19.7895334

 Broyden mixing:
  rms(total) = 0.46055E+01    rms(broyden)= 0.46028E+01
  rms(prec ) = 0.46531E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  3.0804  1.5981  0.9561  1.1142  1.1142  0.7373  0.7373  0.8290  0.8290  1.0519
  0.6626  0.6626  0.7553  0.6430  0.6430  0.4881  0.4881  0.4869  0.4251  0.4251
  0.3931  0.3931  0.3333  0.3333  0.3085  0.3085  0.2239  0.2239  0.2160  0.2160
  0.2165  0.1756  0.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23555.57440961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       240.79142574
  PAW double counting   =  48050729.27115582-48050095.32388771
  entropy T*S    EENTRO =         0.03186301
  eigenvalues    EBANDS =     -2132.32891553
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1078.77577625 eV

  energy without entropy =     1078.74391324  energy(sigma->0) =     1078.76515525


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------



 eigenvalue-minimisations  :  4203
 total energy-change (2. order) : 0.2929479E+01  (-0.5329305E+00)
 number of electron     294.0000171 magnetization      38.3782159
 augmentation part       -4.9550364 magnetization      18.8091318

 Broyden mixing:
  rms(total) = 0.46959E+01    rms(broyden)= 0.46947E+01
  rms(prec ) = 0.47904E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  3.0647  1.5979  0.9558  1.0824  1.0824  1.0772  0.8622  0.8622  0.7396  0.7396
  0.6525  0.6525  0.7486  0.6657  0.6657  0.4840  0.4840  0.4248  0.4248  0.4690
  0.3800  0.3800  0.3712  0.3216  0.3216  0.2239  0.2239  0.2160  0.2160  0.2165
  0.1756  0.1269  0.2612  0.2612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23564.79110062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       243.13881261
  PAW double counting   =  48044838.83380988-48044204.90205978
  entropy T*S    EENTRO =         0.02357801
  eigenvalues    EBANDS =     -2122.50632908
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1081.70525556 eV

  energy without entropy =     1081.68167755  energy(sigma->0) =     1081.69739622


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------



 eigenvalue-minimisations  :  4311
 total energy-change (2. order) :-0.1145302E+01  (-0.8960291E+00)
 number of electron     294.0000150 magnetization      37.9338671
 augmentation part       -4.5548218 magnetization      18.5783576

 Broyden mixing:
  rms(total) = 0.43650E+01    rms(broyden)= 0.43642E+01
  rms(prec ) = 0.44210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  3.0057  1.6302  0.9565  1.1481  1.1481  0.8931  0.8931  1.0396  0.7466  0.7466
  0.7977  0.6276  0.6276  0.6588  0.6588  0.4918  0.4918  0.5019  0.3961  0.3961
  0.4230  0.4230  0.3835  0.3835  0.3710  0.3287  0.3287  0.2239  0.2239  0.2160
  0.2160  0.1269  0.1756  0.2164  0.2195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23553.54453600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       241.79664558
  PAW double counting   =  48059882.00229400-48059248.01886481
  entropy T*S    EENTRO =        -0.00250411
  eigenvalues    EBANDS =     -2133.58162552
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1080.55995367 eV

  energy without entropy =     1080.56245778  energy(sigma->0) =     1080.56078837


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------



 eigenvalue-minimisations  :  3969
 total energy-change (2. order) : 0.1032436E+02  (-0.3164882E+00)
 number of electron     294.0000170 magnetization      37.7842271
 augmentation part       -4.9348032 magnetization      15.3364422

 Broyden mixing:
  rms(total) = 0.42763E+01    rms(broyden)= 0.42754E+01
  rms(prec ) = 0.43142E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  2.9563  1.6686  1.1907  1.1907  0.9568  0.9164  0.9164  0.7474  0.7474  0.9229
  0.9229  0.6433  0.6433  0.6439  0.6439  0.4931  0.4931  0.4200  0.4200  0.4206
  0.4206  0.4114  0.4114  0.3954  0.3954  0.3210  0.3210  0.2239  0.2239  0.1269
  0.2160  0.2160  0.1756  0.2166  0.2254  0.2254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23562.09164600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.80360813
  PAW double counting   =  47998181.49838141-47997547.48253562
  entropy T*S    EENTRO =        -0.01116399
  eigenvalues    EBANDS =     -2121.74087291
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1090.88431556 eV

  energy without entropy =     1090.89547955  energy(sigma->0) =     1090.88803689


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------



 eigenvalue-minimisations  :  3987
 total energy-change (2. order) : 0.1622754E+01  (-0.1094049E+00)
 number of electron     294.0000168 magnetization      37.6642908
 augmentation part       -4.7148117 magnetization      16.8330072

 Broyden mixing:
  rms(total) = 0.42018E+01    rms(broyden)= 0.42015E+01
  rms(prec ) = 0.42306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  2.9634  1.6718  1.2138  1.2138  0.9568  0.9231  0.9231  0.7473  0.7473  0.9189
  0.9189  0.6404  0.6404  0.6462  0.6462  0.4895  0.4895  0.4262  0.4262  0.4194
  0.4194  0.4068  0.4068  0.3922  0.3922  0.3258  0.3258  0.2239  0.2239  0.2262
  0.2262  0.1269  0.2160  0.2160  0.1756  0.2165  0.2109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.93208328
  Ewald energy   TEWEN  =     13328.87268662
  -Hartree energ DENC   =    -23554.74880055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       249.24695109
  PAW double counting   =  47963990.24699170-47963356.15335084
  entropy T*S    EENTRO =        -0.01670695
  eigenvalues    EBANDS =     -2127.97655970
  atomic energy  EATOM  =     12445.10377463
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1092.50706929 eV

  energy without entropy =     1092.52377624  energy(sigma->0) =     1092.51263827


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------