
                           ***********************       
                           *  WELCOME TO SIMPLEX  *       
                           ***********************       
Reading from standard input...

*: ****************** Dump of input data file ****************************
numberofspecies 2
numberofparameters 24
systemlabel teo2
kindofsearch default_basis
propertyminimized enthalpy
kindofmapping gaussian
tolerance 1.d-6
pressure 0.2 GPa
%block ChemicalSpeciesLabel
      1      52     Te
      2       8     O
%endblock ChemicalSpeciesLabel
%block PAO.Basis.Fixed
Te    3      0
 n=5    0    2   E     0          0
   0       0
   1.000   1.000
 n=5    1    2   E     0          0
   0       0
   1.000   1.000
 n=5    2    1   E     0          0
   0
   1.000
O     3     0
 n=2    0    2   E     0          0
   0      0
   1.000  1.000
 n=2    1    2   E     0          0
   0      0
   1.000  1.000
 n=3    2    1   E     0          0
   0
   1.000
%endblock PAO.Basis.Fixed
%block PAO.Basis.Maximum
Te    3      +2.00
 n=5    0    2   E   200.00       7.50
   8.000   6.000
   1.000   1.000
 n=5    1    2   E   200.00       7.50
   8.000   6.000
   1.000   1.000
 n=5    2    1   E   200.00       7.50
   8.000
   1.000
O     3     +0.5
 n=2    0    2   E   200.00       7.50
   8.000  6.000
   1.000  1.000
 n=2    1    2   E   200.00       7.50
   8.000  6.000
   1.000  1.000
 n=3    2    1   E   200.00       7.50
   8.000
   1.000
%endblock PAO.Basis.Maximum
%block PAO.Basis.Minimum
Te    3      -1.00
 n=5    0    2   E     0.00       0.00
   5.000   3.000
   1.000   1.000
 n=5    1    2   E     0.00       0.00
   5.000   3.000
   1.000   1.000
 n=5    2    1   E     0.00       0.00
   3.000
   1.000
O     3     -1.00
 n=2    0    2   E     0.00       0.00
   4.000  2.000
   1.000  1.000
 n=2    1    2   E     0.00       0.00
   4.000  2.000
   1.000  1.000
 n=3    2    1   E     0.00       0.00
   4.000
   1.000
%endblock PAO.Basis.Minimum
%block PAO.Basis.Initial
Te   3      0.71901
 n=5   0   2   E    39.12099     5.08306
   5.94333     3.72067
   1.00000     1.00000
 n=5   1   2   E   174.89997     5.83289
   7.40204     3.74139
   1.00000     1.00000
 n=5   2   1   E   122.94896     2.42410
   5.27220
   1.00000
O    3     -0.15885
 n=2   0   2   E    18.96203     2.75943
   5.24457     2.50473
   1.00000     1.00000
 n=2   1   2   E     8.80940     4.40149
   6.48137     2.47615
   1.00000     1.00000
 n=3   2   1   E    28.51968     1.60483
   4.09480
   1.00000
%endblock PAO.Basis.Initial
%block PAO.Basis.displacements
Te    3     -1.00
 n=5    0    2   E   50.00       -1.50
   1.000       1.000
   1.000       1.000
 n=5    1    2   E  -75.00       -1.00
   -.000       1.000
   1.000       1.000
 n=5    2    1   E -100.00       -1.00
  -1.000
   1.000
O     3     -0.5
 n=2    0    2   E    50.00      -0.50
   1.000  1.000
   1.000  1.000
 n=2    1    2   E    75.00      -1.00
   0.500  1.000
   1.000  1.000
 n=3    2    1   E   -20.0       -1.00
   0.500
   1.000
%endblock PAO.Basis.displacements
%block PAO.Basis.tolerances
Te    3      0.00
 n=5    0    2   E    0.00        0.50
   0.500       0.000
   1.000       1.000
 n=5    1    2   E    0.00        0.50
   0.500       0.000
   1.000       1.000
 n=5    2    1   E    0.00        0.50
   0.500
   1.000
O     3     0.00
 n=2    0    2   E    0.00        0.50
   0.50   0.000
   1.000  1.000
 n=2    1    2   E    0.00        0.50
   0.50   0.000
   1.000  1.000
 n=3    2    1   E    0.00        0.50
   0.500
   1.000
%endblock PAO.Basis.tolerances
*: ****************** End of input data file *****************************

redata: ****************** Simulation parameters ******************************
redata:
redata: The following are some of the parameters of the simulation.
redata: A complete list of the parameters used, including defect values,
redata: can be found in file out.fdf             
redata:
redata: -----------------------------------------------------------------------
redata: System Name:                                                            
redata: -----------------------------------------------------------------------
redata: System Label                     =     teo2                
 NumberOfSpecies= 2
 -----------------------------------------------------
The following parameters where used in basis: minimum
%block PAO.Basis.minimum                
Te    3   -1.000
n=5   0   2   E     0.00    0.00
    5.00    3.00
    1.00    1.00
n=5   1   2   E     0.00    0.00
    5.00    3.00
    1.00    1.00
n=5   2   1   E     0.00    0.00
    3.00
    1.00
O     3   -1.000
n=2   0   2   E     0.00    0.00
    4.00    2.00
    1.00    1.00
n=2   1   2   E     0.00    0.00
    4.00    2.00
    1.00    1.00
n=3   2   1   E     0.00    0.00
    4.00
    1.00
%endblock PAO.Basis.minimum             
 -----------------------------------------------------
The following parameters where used in basis: maximum
%block PAO.Basis.maximum                
Te    3    2.000
n=5   0   2   E   200.00    7.50
    8.00    6.00
    1.00    1.00
n=5   1   2   E   200.00    7.50
    8.00    6.00
    1.00    1.00
n=5   2   1   E   200.00    7.50
    8.00
    1.00
O     3    0.500
n=2   0   2   E   200.00    7.50
    8.00    6.00
    1.00    1.00
n=2   1   2   E   200.00    7.50
    8.00    6.00
    1.00    1.00
n=3   2   1   E   200.00    7.50
    8.00
    1.00
%endblock PAO.Basis.maximum             
 -----------------------------------------------------
The following parameters where used in basis: initial
%block PAO.Basis.initial                
Te    3    0.719
n=5   0   2   E    39.12    5.08
    5.94    3.72
    1.00    1.00
n=5   1   2   E   174.90    5.83
    7.40    3.74
    1.00    1.00
n=5   2   1   E   122.95    2.42
    5.27
    1.00
O     3   -0.159
n=2   0   2   E    18.96    2.76
    5.24    2.50
    1.00    1.00
n=2   1   2   E     8.81    4.40
    6.48    2.48
    1.00    1.00
n=3   2   1   E    28.52    1.60
    4.09
    1.00
%endblock PAO.Basis.initial             
 -----------------------------------------------------
The following parameters where used in basis: tolerances
%block PAO.Basis.tolerances             
Te    3    0.000
n=5   0   2   E     0.00    0.50
    0.50    0.00
    1.00    1.00
n=5   1   2   E     0.00    0.50
    0.50    0.00
    1.00    1.00
n=5   2   1   E     0.00    0.50
    0.50
    1.00
O     3    0.000
n=2   0   2   E     0.00    0.50
    0.50    0.00
    1.00    1.00
n=2   1   2   E     0.00    0.50
    0.50    0.00
    1.00    1.00
n=3   2   1   E     0.00    0.50
    0.50
    1.00
%endblock PAO.Basis.tolerances          
 -----------------------------------------------------
The following parameters where used in basis: displacements
%block PAO.Basis.displacements          
Te    3   -1.000
n=5   0   2   E    50.00   -1.50
    1.00    1.00
    1.00    1.00
n=5   1   2   E   -75.00   -1.00
    0.00    1.00
    1.00    1.00
n=5   2   1   E   ******   -1.00
   -1.00
    1.00
O     3   -0.500
n=2   0   2   E    50.00   -0.50
    1.00    1.00
    1.00    1.00
n=2   1   2   E    75.00   -1.00
    0.50    1.00
    1.00    1.00
n=3   2   1   E   -20.00   -1.00
    0.50
    1.00
%endblock PAO.Basis.displacements       
 -----------------------------------------------------
The following parameters where used in basis: fixed
%block PAO.Basis.fixed                  
Te    3    0.000
n=5   0   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
n=5   1   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
n=5   2   1   E     0.00    0.00
    0.00
    1.00
O     3    0.000
n=2   0   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
n=2   1   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
n=3   2   1   E     0.00    0.00
    0.00
    1.00
%endblock PAO.Basis.fixed               
 ----------------------------------------------------
 ---------------STARTING  CHECKS---------------------
   Checking Maximum Basis
   Checking Minimum Basis
   Checking Initial Basis
 ---------------CHECKS FINISHED----------------------
 ----------------------------------------------------
 
 ----------------------------------------------------
 ---------INITIAL CARTESIAN SIMPLEX SETUP------------
Number of parameters:24
Simplex size        :25
 ------------------FINISHED--------------------------
 ----------------------------------------------------
 ---------------------------------------
ENTHALPY =     -7786.91440
  energy =     -7787.98522
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.29337
  energy =     -7788.36419
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.13838
  energy =     -7788.20920
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.22203
  energy =     -7788.38955
Pressure =          0.20000
GPa
Volume   =       6311.67436
 ---------------------------------------
ENTHALPY =     -7786.98619
  energy =     -7788.09861
Pressure =          0.20000
GPa
Volume   =       6013.82063
 ---------------------------------------
ENTHALPY =     -7787.30729
  energy =     -7788.37811
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.27685
  energy =     -7788.34767
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.30449
  energy =     -7788.37531
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7786.82114
  energy =     -7787.93397
Pressure =          0.20000
GPa
Volume   =       6016.02394
 ---------------------------------------
ENTHALPY =     -7787.23155
  energy =     -7788.30237
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.08066
  energy =     -7788.15149
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.22676
  energy =     -7788.24445
Pressure =          0.20000
GPa
Volume   =       5501.68302
 ---------------------------------------
ENTHALPY =     -7785.16898
  energy =     -7786.23980
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.23819
  energy =     -7788.30902
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.29177
  energy =     -7788.36259
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.24884
  energy =     -7788.39656
Pressure =          0.20000
GPa
Volume   =       6204.65390
 ---------------------------------------
ENTHALPY =     -7786.95375
  energy =     -7788.04575
Pressure =          0.20000
GPa
Volume   =       5903.41685
 ---------------------------------------
ENTHALPY =     -7787.19524
  energy =     -7788.26606
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.30230
  energy =     -7788.37312
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.25475
  energy =     -7788.37826
Pressure =          0.20000
GPa
Volume   =       6073.74587
 ---------------------------------------
ENTHALPY =     -7786.71098
  energy =     -7787.80259
Pressure =          0.20000
GPa
Volume   =       5901.26884
 ---------------------------------------
ENTHALPY =     -7787.14581
  energy =     -7788.21663
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.25149
  energy =     -7788.32231
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.22725
  energy =     -7788.32004
Pressure =          0.20000
GPa
Volume   =       5907.65580
 ---------------------------------------
ENTHALPY =     -7787.30449
  energy =     -7788.37531
Pressure =          0.20000
GPa
Volume   =       5788.91540
Beginning minimization with tolerance=0.0000010000
Amoeba: current tolerance=0.00027463
 ---------------------------------------
ENTHALPY =     -7786.47850
  energy =     -7787.57356
Pressure =          0.20000
GPa
Volume   =       5919.92214
 ---------------------------------------
ENTHALPY =     -7787.00122
  energy =     -7788.09009
Pressure =          0.20000
GPa
Volume   =       5886.48812
Amoeba: current tolerance=0.00007658
 ---------------------------------------
ENTHALPY =     -7787.24827
  energy =     -7788.34463
Pressure =          0.20000
GPa
Volume   =       5926.97258
Amoeba: current tolerance=0.00006243
 ---------------------------------------
ENTHALPY =     -7787.12437
  energy =     -7788.20453
Pressure =          0.20000
GPa
Volume   =       5839.38227
Amoeba: current tolerance=0.00005045
 ---------------------------------------
ENTHALPY =     -7787.01690
  energy =     -7788.10939
Pressure =          0.20000
GPa
Volume   =       5906.06758
Amoeba: current tolerance=0.00004540
 ---------------------------------------
ENTHALPY =     -7787.21071
  energy =     -7788.30374
Pressure =          0.20000
GPa
Volume   =       5908.95089
Amoeba: current tolerance=0.00004123
 ---------------------------------------
ENTHALPY =     -7787.16408
  energy =     -7788.24249
Pressure =          0.20000
GPa
Volume   =       5829.96605
Amoeba: current tolerance=0.00003930
 ---------------------------------------
ENTHALPY =     -7786.89472
  energy =     -7787.96404
Pressure =          0.20000
GPa
Volume   =       5780.81872
 ---------------------------------------
ENTHALPY =     -7787.18831
  energy =     -7788.27207
Pressure =          0.20000
GPa
Volume   =       5858.84287
Amoeba: current tolerance=0.00003729
 ---------------------------------------
ENTHALPY =     -7786.85360
  energy =     -7787.91902
Pressure =          0.20000
GPa
Volume   =       5759.72847
 ---------------------------------------
ENTHALPY =     -7787.19445
  energy =     -7788.27979
Pressure =          0.20000
GPa
Volume   =       5867.40183
Amoeba: current tolerance=0.00002910
 ---------------------------------------
ENTHALPY =     -7787.15132
  energy =     -7788.23884
Pressure =          0.20000
GPa
Volume   =       5879.20997
Amoeba: current tolerance=0.00002349
 ---------------------------------------
ENTHALPY =     -7786.84593
  energy =     -7787.95539
Pressure =          0.20000
GPa
Volume   =       5997.76186
 ---------------------------------------
ENTHALPY =     -7787.11768
  energy =     -7788.18953
Pressure =          0.20000
GPa
Volume   =       5794.46803
 ---------------------------------------
ENTHALPY =     -7787.25935
  energy =     -7788.33733
Pressure =          0.20000
GPa
Volume   =       5827.64532
 ---------------------------------------
ENTHALPY =     -7787.29874
  energy =     -7788.36956
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.28028
  energy =     -7788.35110
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.25998
  energy =     -7788.38325
Pressure =          0.20000
GPa
Volume   =       6072.46055
 ---------------------------------------
ENTHALPY =     -7787.12329
  energy =     -7788.18700
Pressure =          0.20000
GPa
Volume   =       5750.48122
 ---------------------------------------
ENTHALPY =     -7787.29905
  energy =     -7788.36988
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.30558
  energy =     -7788.37640
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.11955
  energy =     -7788.18658
Pressure =          0.20000
GPa
Volume   =       5768.43609
 ---------------------------------------
ENTHALPY =     -7787.30307
  energy =     -7788.37389
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.24727
  energy =     -7788.32633
Pressure =          0.20000
GPa
Volume   =       5833.41163
 ---------------------------------------
ENTHALPY =     -7787.24917
  energy =     -7788.29119
Pressure =          0.20000
GPa
Volume   =       5633.24347
 ---------------------------------------
ENTHALPY =     -7787.26100
  energy =     -7788.33825
Pressure =          0.20000
GPa
Volume   =       5823.64805
 ---------------------------------------
ENTHALPY =     -7787.26936
  energy =     -7788.34019
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.30204
  energy =     -7788.37286
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.28747
  energy =     -7788.39617
Pressure =          0.20000
GPa
Volume   =       5993.66094
 ---------------------------------------
ENTHALPY =     -7787.16095
  energy =     -7788.23640
Pressure =          0.20000
GPa
Volume   =       5813.95699
 ---------------------------------------
ENTHALPY =     -7787.24357
  energy =     -7788.31440
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.30940
  energy =     -7788.38022
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.28036
  energy =     -7788.37806
Pressure =          0.20000
GPa
Volume   =       5934.23984
 ---------------------------------------
ENTHALPY =     -7786.94238
  energy =     -7788.01999
Pressure =          0.20000
GPa
Volume   =       5825.63961
 ---------------------------------------
ENTHALPY =     -7787.28918
  energy =     -7788.36000
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.28837
  energy =     -7788.35919
Pressure =          0.20000
GPa
Volume   =       5788.91540
 ---------------------------------------
ENTHALPY =     -7787.26557
  energy =     -7788.34677
Pressure =          0.20000
GPa
Volume   =       5845.03466
 ---------------------------------------
ENTHALPY =     -7787.30558
  energy =     -7788.37640
Pressure =          0.20000
GPa
Volume   =       5788.91540
Amoeba: current tolerance=0.00004713
 ---------------------------------------
ENTHALPY =     -7787.03856
  energy =     -7788.11476
Pressure =          0.20000
GPa
Volume   =       5817.97949
 ---------------------------------------
ENTHALPY =     -7787.23185
  energy =     -7788.30708
Pressure =          0.20000
GPa
Volume   =       5812.75596
Amoeba: current tolerance=0.00002438
 ---------------------------------------
ENTHALPY =     -7787.12279
  energy =     -7788.21089
Pressure =          0.20000
GPa
Volume   =       5882.34614
 ---------------------------------------
ENTHALPY =     -7787.21502
  energy =     -7788.29628
Pressure =          0.20000
GPa
Volume   =       5845.35606
Amoeba: current tolerance=0.00002390
 ---------------------------------------
ENTHALPY =     -7787.18118
  energy =     -7788.27327
Pressure =          0.20000
GPa
Volume   =       5903.86715
Amoeba: current tolerance=0.00001906
 ---------------------------------------
ENTHALPY =     -7787.17013
  energy =     -7788.25173
Pressure =          0.20000
GPa
Volume   =       5847.16240
 ---------------------------------------
ENTHALPY =     -7787.26338
  energy =     -7788.34233
Pressure =          0.20000
GPa
Volume   =       5832.84264
Amoeba: current tolerance=0.00001646
 ---------------------------------------
ENTHALPY =     -7787.12487
  energy =     -7788.18908
Pressure =          0.20000
GPa
Volume   =       5753.15729
 ---------------------------------------
ENTHALPY =     -7787.25634
  energy =     -7788.34030
Pressure =          0.20000
GPa
Volume   =       5859.94165
Amoeba: current tolerance=0.00001212
 ---------------------------------------
ENTHALPY =     -7787.25279
  energy =     -7788.32577
Pressure =          0.20000
GPa
Volume   =       5800.56600
Amoeba: current tolerance=0.00000996
 ---------------------------------------
ENTHALPY =     -7787.17883
  energy =     -7788.25736
Pressure =          0.20000
GPa
Volume   =       5830.57312
 ---------------------------------------
ENTHALPY =     -7787.27370
  energy =     -7788.34945
Pressure =          0.20000
GPa
Volume   =       5815.55526
Amoeba: current tolerance=0.00000845
 ---------------------------------------
ENTHALPY =     -7787.26307
  energy =     -7788.34570
Pressure =          0.20000
GPa
Volume   =       5852.71667
Amoeba: current tolerance=0.00000798
 ---------------------------------------
ENTHALPY =     -7787.20753
  energy =     -7788.28223
Pressure =          0.20000
GPa
Volume   =       5809.85747
 ---------------------------------------
ENTHALPY =     -7787.27566
  energy =     -7788.35359
Pressure =          0.20000
GPa
Volume   =       5827.32889
Amoeba: current tolerance=0.00000773
 ---------------------------------------
ENTHALPY =     -7787.20766
  energy =     -7788.32625
Pressure =          0.20000
GPa
Volume   =       6047.12565
 ---------------------------------------
ENTHALPY =     -7787.29284
  energy =     -7788.35253
Pressure =          0.20000
GPa
Volume   =       5728.77538
Amoeba: current tolerance=0.00000727
 ---------------------------------------
ENTHALPY =     -7787.20928
  energy =     -7788.29308
Pressure =          0.20000
GPa
Volume   =       5859.07455
 ---------------------------------------
ENTHALPY =     -7787.29515
  energy =     -7788.37043
Pressure =          0.20000
GPa
Volume   =       5813.01702
Amoeba: current tolerance=0.00000681
 ---------------------------------------
ENTHALPY =     -7787.24654
  energy =     -7788.31838
Pressure =          0.20000
GPa
Volume   =       5794.42079
 ---------------------------------------
ENTHALPY =     -7787.28876
  energy =     -7788.36940
Pressure =          0.20000
GPa
Volume   =       5842.00593
Amoeba: current tolerance=0.00000643
 ---------------------------------------
ENTHALPY =     -7787.26146
  energy =     -7788.33873
Pressure =          0.20000
GPa
Volume   =       5823.79493
Amoeba: current tolerance=0.00000635
 ---------------------------------------
ENTHALPY =     -7787.18900
  energy =     -7788.22230
Pressure =          0.20000
GPa
Volume   =       5586.07142
 ---------------------------------------
ENTHALPY =     -7787.28157
  energy =     -7788.38063
Pressure =          0.20000
GPa
Volume   =       5941.60005
Amoeba: current tolerance=0.00000621
 ---------------------------------------
ENTHALPY =     -7787.26973
  energy =     -7788.34580
Pressure =          0.20000
GPa
Volume   =       5817.33219
Amoeba: current tolerance=0.00000616
 ---------------------------------------
ENTHALPY =     -7787.26896
  energy =     -7788.34494
Pressure =          0.20000
GPa
Volume   =       5816.80880
Amoeba: current tolerance=0.00000595
 ---------------------------------------
ENTHALPY =     -7787.24082
  energy =     -7788.31100
Pressure =          0.20000
GPa
Volume   =       5785.46239
 ---------------------------------------
ENTHALPY =     -7787.29503
  energy =     -7788.37449
Pressure =          0.20000
GPa
Volume   =       5835.62132
Amoeba: current tolerance=0.00000591
 ---------------------------------------
ENTHALPY =     -7787.24598
  energy =     -7788.32041
Pressure =          0.20000
GPa
Volume   =       5808.39512
 ---------------------------------------
ENTHALPY =     -7787.29147
  energy =     -7788.36905
Pressure =          0.20000
GPa
Volume   =       5825.44704
Amoeba: current tolerance=0.00000563
 ---------------------------------------
ENTHALPY =     -7787.29002
  energy =     -7788.37313
Pressure =          0.20000
GPa
Volume   =       5855.38505
Amoeba: current tolerance=0.00000519
 ---------------------------------------
ENTHALPY =     -7787.27162
  energy =     -7788.34782
Pressure =          0.20000
GPa
Volume   =       5817.99888
Amoeba: current tolerance=0.00000514
 ---------------------------------------
ENTHALPY =     -7787.31532
  energy =     -7788.39715
Pressure =          0.20000
GPa
Volume   =       5848.41394
 ---------------------------------------
ENTHALPY =     -7787.28316
  energy =     -7788.37058
Pressure =          0.20000
GPa
Volume   =       5878.69451
Amoeba: current tolerance=0.00000585
 ---------------------------------------
ENTHALPY =     -7787.26945
  energy =     -7788.34645
Pressure =          0.20000
GPa
Volume   =       5822.34329
 ---------------------------------------
ENTHALPY =     -7787.29494
  energy =     -7788.37125
Pressure =          0.20000
GPa
Volume   =       5818.53940
Amoeba: current tolerance=0.00000561
 ---------------------------------------
ENTHALPY =     -7787.27190
  energy =     -7788.34882
Pressure =          0.20000
GPa
Volume   =       5821.88859
 ---------------------------------------
ENTHALPY =     -7787.29664
  energy =     -7788.37336
Pressure =          0.20000
GPa
Volume   =       5820.81169
Amoeba: current tolerance=0.00000534
 ---------------------------------------
ENTHALPY =     -7787.27367
  energy =     -7788.35128
Pressure =          0.20000
GPa
Volume   =       5825.57464
 ---------------------------------------
ENTHALPY =     -7787.29242
  energy =     -7788.36856
Pressure =          0.20000
GPa
Volume   =       5817.66767
Amoeba: current tolerance=0.00000509
 ---------------------------------------
ENTHALPY =     -7787.28982
  energy =     -7788.36495
Pressure =          0.20000
GPa
Volume   =       5812.20797
Amoeba: current tolerance=0.00000450
 ---------------------------------------
ENTHALPY =     -7787.28998
  energy =     -7788.37260
Pressure =          0.20000
GPa
Volume   =       5852.74541
Amoeba: current tolerance=0.00000449
 ---------------------------------------
ENTHALPY =     -7787.30217
  energy =     -7788.35698
Pressure =          0.20000
GPa
Volume   =       5702.34216
Amoeba: current tolerance=0.00000433
 ---------------------------------------
ENTHALPY =     -7787.28783
  energy =     -7788.33841
Pressure =          0.20000
GPa
Volume   =       5679.49109
Amoeba: current tolerance=0.00000358
 ---------------------------------------
ENTHALPY =     -7787.28130
  energy =     -7788.32096
Pressure =          0.20000
GPa
Volume   =       5620.43534
 ---------------------------------------
ENTHALPY =     -7787.29914
  energy =     -7788.38890
Pressure =          0.20000
GPa
Volume   =       5891.29391
Amoeba: current tolerance=0.00000353
 ---------------------------------------
ENTHALPY =     -7787.28299
  energy =     -7788.38062
Pressure =          0.20000
GPa
Volume   =       5933.86753
 ---------------------------------------
ENTHALPY =     -7787.30523
  energy =     -7788.36710
Pressure =          0.20000
GPa
Volume   =       5740.52589
Amoeba: current tolerance=0.00000346
 ---------------------------------------
ENTHALPY =     -7787.26869
  energy =     -7788.34418
Pressure =          0.20000
GPa
Volume   =       5814.19445
 ---------------------------------------
ENTHALPY =     -7787.29933
  energy =     -7788.37130
Pressure =          0.20000
GPa
Volume   =       5795.09031
Amoeba: current tolerance=0.00000341
 ---------------------------------------
ENTHALPY =     -7787.30928
  energy =     -7788.37448
Pressure =          0.20000
GPa
Volume   =       5758.52489
Amoeba: current tolerance=0.00000336
 ---------------------------------------
ENTHALPY =     -7787.28815
  energy =     -7788.36246
Pressure =          0.20000
GPa
Volume   =       5807.76149
 ---------------------------------------
ENTHALPY =     -7787.30171
  energy =     -7788.37338
Pressure =          0.20000
GPa
Volume   =       5793.48252
Amoeba: current tolerance=0.00000327
 ---------------------------------------
ENTHALPY =     -7787.28705
  energy =     -7788.35675
Pressure =          0.20000
GPa
Volume   =       5782.83358
 ---------------------------------------
ENTHALPY =     -7787.30317
  energy =     -7788.37692
Pressure =          0.20000
GPa
Volume   =       5804.75128
Amoeba: current tolerance=0.00000325
 ---------------------------------------
ENTHALPY =     -7787.27367
  energy =     -7788.33520
Pressure =          0.20000
GPa
Volume   =       5738.68878
 ---------------------------------------
ENTHALPY =     -7787.30134
  energy =     -7788.37864
Pressure =          0.20000
GPa
Volume   =       5823.98080
Amoeba: current tolerance=0.00000325
 ---------------------------------------
ENTHALPY =     -7787.26884
  energy =     -7788.34199
Pressure =          0.20000
GPa
Volume   =       5801.50338
 ---------------------------------------
ENTHALPY =     -7787.30104
  energy =     -7788.37514
Pressure =          0.20000
GPa
Volume   =       5806.68415
Amoeba: current tolerance=0.00000306
 ---------------------------------------
ENTHALPY =     -7787.30811
  energy =     -7788.37471
Pressure =          0.20000
GPa
Volume   =       5766.09384
Amoeba: current tolerance=0.00000294
 ---------------------------------------
ENTHALPY =     -7787.30543
  energy =     -7788.37258
Pressure =          0.20000
GPa
Volume   =       5769.08551
Amoeba: current tolerance=0.00000289
 ---------------------------------------
ENTHALPY =     -7787.28660
  energy =     -7788.37170
Pressure =          0.20000
GPa
Volume   =       5866.06831
 ---------------------------------------
ENTHALPY =     -7787.30348
  energy =     -7788.36918
Pressure =          0.20000
GPa
Volume   =       5761.24355
Amoeba: current tolerance=0.00000262
 ---------------------------------------
ENTHALPY =     -7787.28972
  energy =     -7788.35643
Pressure =          0.20000
GPa
Volume   =       5766.70311
 ---------------------------------------
ENTHALPY =     -7787.30567
  energy =     -7788.37957
Pressure =          0.20000
GPa
Volume   =       5805.54431
Amoeba: current tolerance=0.00000261
 ---------------------------------------
ENTHALPY =     -7787.27578
  energy =     -7788.33894
Pressure =          0.20000
GPa
Volume   =       5747.50274
 ---------------------------------------
ENTHALPY =     -7787.25445
  energy =     -7788.32980
Pressure =          0.20000
GPa
Volume   =       5813.41708
 ---------------------------------------
ENTHALPY =     -7787.31590
  energy =     -7788.39516
Pressure =          0.20000
GPa
Volume   =       5834.57762
 ---------------------------------------
ENTHALPY =     -7787.31346
  energy =     -7788.38975
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31715
  energy =     -7788.39672
Pressure =          0.20000
GPa
Volume   =       5836.18590
 ---------------------------------------
ENTHALPY =     -7787.31907
  energy =     -7788.39085
Pressure =          0.20000
GPa
Volume   =       5794.12111
 ---------------------------------------
ENTHALPY =     -7787.31748
  energy =     -7788.39092
Pressure =          0.20000
GPa
Volume   =       5803.07817
 ---------------------------------------
ENTHALPY =     -7787.31640
  energy =     -7788.39269
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31312
  energy =     -7788.38941
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31558
  energy =     -7788.39187
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31588
  energy =     -7788.39440
Pressure =          0.20000
GPa
Volume   =       5830.56002
 ---------------------------------------
ENTHALPY =     -7787.31526
  energy =     -7788.39155
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31974
  energy =     -7788.39752
Pressure =          0.20000
GPa
Volume   =       5826.52265
 ---------------------------------------
ENTHALPY =     -7787.32238
  energy =     -7788.39611
Pressure =          0.20000
GPa
Volume   =       5804.65500
 ---------------------------------------
ENTHALPY =     -7787.31937
  energy =     -7788.39722
Pressure =          0.20000
GPa
Volume   =       5826.91887
 ---------------------------------------
ENTHALPY =     -7787.31611
  energy =     -7788.39240
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.31418
  energy =     -7788.39988
Pressure =          0.20000
GPa
Volume   =       5869.31678
 ---------------------------------------
ENTHALPY =     -7787.31927
  energy =     -7788.39344
Pressure =          0.20000
GPa
Volume   =       5807.03592
 ---------------------------------------
ENTHALPY =     -7787.27831
  energy =     -7788.35894
Pressure =          0.20000
GPa
Volume   =       5841.99058
 ---------------------------------------
ENTHALPY =     -7787.31899
  energy =     -7788.39528
Pressure =          0.20000
GPa
Volume   =       5818.48660
 ---------------------------------------
ENTHALPY =     -7787.32320
  energy =     -7788.39143
Pressure =          0.20000
GPa
Volume   =       5774.92140
 ---------------------------------------
ENTHALPY =     -7787.31483
  energy =     -7788.38929
Pressure =          0.20000
GPa
Volume   =       5808.59930
 ---------------------------------------
ENTHALPY =     -7787.32098
  energy =     -7788.39771
Pressure =          0.20000
GPa
Volume   =       5820.84380
 ---------------------------------------
ENTHALPY =     -7787.31486
  energy =     -7788.39173
Pressure =          0.20000
GPa
Volume   =       5821.65231
 ---------------------------------------
ENTHALPY =     -7787.31643
  energy =     -7788.39342
Pressure =          0.20000
GPa
Volume   =       5822.24588
 ---------------------------------------
ENTHALPY =     -7787.31558
  energy =     -7788.39187
Pressure =          0.20000
GPa
Volume   =       5818.48660
Amoeba: current tolerance=0.00000577
 ---------------------------------------
ENTHALPY =     -7787.31176
  energy =     -7788.38421
Pressure =          0.20000
GPa
Volume   =       5797.71614
 ---------------------------------------
ENTHALPY =     -7787.31718
  energy =     -7788.39167
Pressure =          0.20000
GPa
Volume   =       5808.74141
Amoeba: current tolerance=0.00000129
 ---------------------------------------
ENTHALPY =     -7787.32353
  energy =     -7788.40017
Pressure =          0.20000
GPa
Volume   =       5820.37372
 ---------------------------------------
ENTHALPY =     -7787.32453
  energy =     -7788.40137
Pressure =          0.20000
GPa
Volume   =       5821.43570
Amoeba: current tolerance=0.00000142
 ---------------------------------------
ENTHALPY =     -7787.32840
  energy =     -7788.40509
Pressure =          0.20000
GPa
Volume   =       5820.63183
 ---------------------------------------
ENTHALPY =     -7787.33143
  energy =     -7788.40834
Pressure =          0.20000
GPa
Volume   =       5821.85422
Amoeba: current tolerance=0.00000221
 ---------------------------------------
ENTHALPY =     -7787.32533
  energy =     -7788.39214
Pressure =          0.20000
GPa
Volume   =       5767.20855
Amoeba: current tolerance=0.00000213
 ---------------------------------------
ENTHALPY =     -7787.31974
  energy =     -7788.39689
Pressure =          0.20000
GPa
Volume   =       5823.07999
Amoeba: current tolerance=0.00000213
 ---------------------------------------
ENTHALPY =     -7787.32354
  energy =     -7788.39828
Pressure =          0.20000
GPa
Volume   =       5810.08457
Amoeba: current tolerance=0.00000208
 ---------------------------------------
ENTHALPY =     -7787.32238
  energy =     -7788.39758
Pressure =          0.20000
GPa
Volume   =       5812.61825
Amoeba: current tolerance=0.00000207
 ---------------------------------------
ENTHALPY =     -7787.31355
  energy =     -7788.38268
Pressure =          0.20000
GPa
Volume   =       5779.78317
 ---------------------------------------
ENTHALPY =     -7787.31206
  energy =     -7788.39071
Pressure =          0.20000
GPa
Volume   =       5831.19692
 ---------------------------------------
ENTHALPY =     -7787.32560
  energy =     -7788.40369
Pressure =          0.20000
GPa
Volume   =       5828.16299
 ---------------------------------------
ENTHALPY =     -7787.32610
  energy =     -7788.40433
Pressure =          0.20000
GPa
Volume   =       5828.98130
 ---------------------------------------
ENTHALPY =     -7787.33026
  energy =     -7788.40459
Pressure =          0.20000
GPa
Volume   =       5807.89906
 ---------------------------------------
ENTHALPY =     -7787.32933
  energy =     -7788.40449
Pressure =          0.20000
GPa
Volume   =       5812.37874
 ---------------------------------------
ENTHALPY =     -7787.32831
  energy =     -7788.40489
Pressure =          0.20000
GPa
Volume   =       5820.05802
 ---------------------------------------
ENTHALPY =     -7787.33093
  energy =     -7788.40780
Pressure =          0.20000
GPa
Volume   =       5821.64358
 ---------------------------------------
ENTHALPY =     -7787.32790
  energy =     -7788.40448
Pressure =          0.20000
GPa
Volume   =       5820.05802
 ---------------------------------------
ENTHALPY =     -7787.32491
  energy =     -7788.40262
Pressure =          0.20000
GPa
Volume   =       5826.13043
 ---------------------------------------
ENTHALPY =     -7787.32870
  energy =     -7788.40476
Pressure =          0.20000
GPa
Volume   =       5817.21532
 ---------------------------------------
ENTHALPY =     -7787.32689
  energy =     -7788.40423
Pressure =          0.20000
GPa
Volume   =       5824.12612
 ---------------------------------------
ENTHALPY =     -7787.32910
  energy =     -7788.40441
Pressure =          0.20000
GPa
Volume   =       5813.18642
 ---------------------------------------
ENTHALPY =     -7787.32738
  energy =     -7788.40476
Pressure =          0.20000
GPa
Volume   =       5824.32535
 ---------------------------------------
ENTHALPY =     -7787.31898
  energy =     -7788.39834
Pressure =          0.20000
GPa
Volume   =       5835.09725
 ---------------------------------------
ENTHALPY =     -7787.32813
  energy =     -7788.40471
Pressure =          0.20000
GPa
Volume   =       5820.05802
 ---------------------------------------
ENTHALPY =     -7787.33149
  energy =     -7788.40328
Pressure =          0.20000
GPa
Volume   =       5794.14349
 ---------------------------------------
ENTHALPY =     -7787.32444
  energy =     -7788.39997
Pressure =          0.20000
GPa
Volume   =       5814.35005
 ---------------------------------------
ENTHALPY =     -7787.33015
  energy =     -7788.40583
Pressure =          0.20000
GPa
Volume   =       5815.23075
 ---------------------------------------
ENTHALPY =     -7787.32992
  energy =     -7788.40650
Pressure =          0.20000
GPa
Volume   =       5820.05802
 ---------------------------------------
ENTHALPY =     -7787.32545
  energy =     -7788.39801
Pressure =          0.20000
GPa
Volume   =       5798.31305
 ---------------------------------------
ENTHALPY =     -7787.32897
  energy =     -7788.40599
Pressure =          0.20000
GPa
Volume   =       5822.38482
 ---------------------------------------
ENTHALPY =     -7787.32840
  energy =     -7788.40521
Pressure =          0.20000
GPa
Volume   =       5821.26951
 ---------------------------------------
ENTHALPY =     -7787.32983
  energy =     -7788.40565
Pressure =          0.20000
GPa
Volume   =       5815.92804
 ---------------------------------------
ENTHALPY =     -7787.32466
  energy =     -7788.40160
Pressure =          0.20000
GPa
Volume   =       5821.99287
 ---------------------------------------
ENTHALPY =     -7787.32790
  energy =     -7788.40448
Pressure =          0.20000
GPa
Volume   =       5820.05802
Amoeba: current tolerance=0.00000161
 ---------------------------------------
ENTHALPY =     -7787.32730
  energy =     -7788.40030
Pressure =          0.20000
GPa
Volume   =       5800.70478
Amoeba: current tolerance=0.00000090
Simplex finished after:     166 iterations.
 ---------------------------------------
ENTHALPY =     -7787.33149
  energy =     -7788.40328
Pressure =          0.20000
GPa
Volume   =       5794.14349
This is the best basis found:
PAO.BasisType split
%Block PAO.Basis
Te   3      0.72501
n=5   0   2   E    29.57232     5.08528
     5.97432     3.74237
     1.00000     1.00000
n=5   1   2   E   133.56945     5.80734
     7.40204     3.71018
     1.00000     1.00000
n=5   2   1   E   112.76464     2.41562
     5.22165
     1.00000
O    3     -0.16346
n=2   0   2   E     4.24522     2.71885
     5.27093     2.52663
     1.00000     1.00000
n=2   1   2   E     6.69638     4.30146
     6.48840     2.48778
     1.00000     1.00000
n=3   2   1   E    26.66650     1.50847
     4.07103
     1.00000
%EndBlock PAO.Basis
 Energy=    -7787.33149 eV
