***********************************************************************************************************************
*                                                                                                                     *
*                                                     EOSFIT7c                                                        *
*                                                                                                                     *
*             Authors: RJ ANGEL, J GONZALEZ-PLATAS, M ALVARO, ML MAZZUCCHELLI                                         *
*        Version date: 13-May-2021                                                                                    *
*             Version:  7.60                                                                                          *
*                                                                                                                     *
*                                                                                                                     *
*        INCLUDING LEAST SQUARES BY I.G. WOOD & J. PIPER AND USING THE CrysFML EOS MODULE.                            *
*                                                                                                                     *
*        EosFit7c: Angel, Gonzalez-Platas, Alvaro (2014) Zeitschrift fuer Kristallographie, 229:405-419.              *
*        Phase Transitions: Angel et al (2017) Contribs Min Pet, DOI:10.1007/s00410-017-1349-x                        *
*        Fitting Moduli: Milani et al. (2017) Amer Min, DOI:10.2138/am-2017-5855                                      *
*                                                                                                                     *
*        Development currently supported by ERC grant 714936, TrueDepths to M. Alvaro, and                            *
*                          Agencia Estatal de Investigacion under                                                     *
*        National Program of Sciences and Technological Materials (PID2019-106383GB-C44) to J. Gonzalez-Platas        *
*        For more information see the help system                                                                     *
*                                                                                                                     *
*                                                                                                                     *
*        Current date and time:  3-OCT-2026 13:52                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/run.log


EOSFIT-7.6>input

*************************************Commands to input or change EoS parameters ***************************************


   Type HELP for a list of commands to change EoS types or parameters


INPUT EOS>load /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos


Successfully opened file with eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/FeS6.eos

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Thermal Expansion
-------------------
 
   Model: Mie-Gruneisen-Debye
 
   Temperature of reference:   298.00 K
 
   ThMGD:  417.000           :Debye temperature in K
   Natom:  2.00000           :Number of atoms per formula unit [FIXED VALUE]
   Gamm0:  2.42(4)           :Gruneisen parameter at Tref,Pref
       q:  1.00000           :Gruneisen power law in V/V0
 

INPUT EOS>th

     Available thermal expansion equations are:
       1=Berman 1988,  2=Fei 1995,  3=Modified HP1998,  4=Kroll,  5=Salje low-T,
     Available thermal-pressure EoS are:
       6=HP Thermal Pressure,  7=Mie-Gruneisen-Debye,  8=Einstein Oscillator,

     Input choice (0 for none, space for no change):0
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 

INPUT EOS>x

*************************************************Exiting from INPUT ***************************************************


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/all-author-rows-derived-cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/all-author-rows-derived-cold.dat



        The title on the file is:
             The data in the file is for:T  ,P  ,V
               with esds in the file for:T  ,P  ,V

Only data available is for V: This will be selected

           The title on the data file is:
           The calculated values are from:

  THE  32 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
                                                                          GPa                       cm^3/mol
  1  1    62.2692   0.00560   300.000   5.00000   11.8284   0.00423   58.3814   3.88781   694.252   11.7075   0.12097   28.6265
  2  1    63.9256   0.00560   300.000   5.00000   11.7776   0.00327   59.9900   3.93564   702.793   11.6578   0.11984   36.6488
  3  1    64.1117   0.00560   300.000   5.00000   11.7685   0.00337   60.2841   3.82756   683.494   11.6523   0.11618   34.4901
  4  1    66.7763   0.00560   300.000   5.00000   11.7099   0.00374   62.1889   4.58739   819.176   11.5747   0.13521   36.1266
  5  1    117.627   0.00560   300.000   5.00000   10.5203   0.00793   113.711   3.91599   699.283   10.4514   0.06888   8.68609
  6  1    118.231   0.00560   300.000   5.00000   10.5106   0.00645   114.254   3.97754   710.275   10.4410   0.06963   10.8017
  7  1    122.968   0.00560   300.000   5.00000   10.4226   0.00636   119.304   3.66425   654.331   10.3609   0.06170   9.69581
  8  1    123.164   0.00560   300.000   5.00000   10.4201   0.00776   119.449   3.71558   663.496   10.3576   0.06248   8.04658
  9  1    126.236   0.00560   300.000   5.00000   10.3842   0.00674   121.571   4.66552   833.128   10.3073   0.07689   11.4018
 10  1    146.495   0.00560   300.000   5.00000   10.0622   0.00479   142.287   4.20811   751.449   10.0024   0.05981   12.4944
 11  1    146.468   0.00560   300.000   5.00000   10.0611   0.00504   142.362   4.10585   733.188   10.0028   0.05835   11.5710
 12  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4689   -1.4689   3.76641   12.5463   -0.0626   1.00367
 13  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8489   -0.5489   1.23897   12.3275   -0.0216   0.35027
 14  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.198   -0.8982   0.79980   10.5456   -0.0162   0.30735
 15  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.245   2.35461   1.80292   10.2378   0.03722   0.72442
 16  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.948   2.55219   1.71864   9.97448   0.03559   0.71111
 17  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.285   4.21532   2.47233   9.69065   0.05144   1.05606
 18  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.600   -4.0996   2.21002   9.51747   -0.0449   0.94719
 19  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.429   -0.2291   0.11557   9.38163   -0.0024   0.05047
 20  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.415   1.08510   0.50587   9.21985   0.01037   0.22466
 21  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.6901   1.20988   1.75600   11.5147   0.03400   0.58875
 22  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3106   -1.5106   1.78132   11.1094   -0.0350   0.63172
 23  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.309   -1.1095   1.09630   10.7562   -0.0220   0.40954
 24  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3384   -0.0384   0.05458   11.4760   -0.0011   0.01835
 25  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6554   0.54459   1.26063   12.3713   0.02198   0.35470
 26  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4845   1.81549   3.68254   12.1380   0.06707   1.09905
 27  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2788   -1.9788   3.51472   11.8959   -0.0642   1.08447
 28  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.0907   0.80926   1.37395   11.8119   0.02581   0.43599
 29  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3429   1.35714   2.09759   11.6349   0.04023   0.68912
 30  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3713   0.82867   1.23315   11.5626   0.02372   0.40949
 31  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.362   -1.7622   1.59330   10.5766   -0.0321   0.60850
 32  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.698   -2.5979   2.16309   10.4090   -0.0436   0.84220

       Esds available for all data points for:  P, T, V

EOSFIT-7.6>fit
      32 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3700           :Reference pressure volume: units are cm^3/mol
      K0:  115.490           :Bulk modulus: units are GPa
      Kp:  4.99000           :dK/dP: dimensionless
     Kpp: -0.0507            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 
    Do you want to change these EoS parameters or the EoS type? (Y/N) <N>?n

 SELECT PARAMETERS TO REFINE IN LEAST-SQUARES FIT:
           REFINE V0     (Y/N)?y
           REFINE K0     (Y/N)?y
           REFINE Kp     (Y/N)?y

 SELECT WEIGHTING SCHEME:
     SIGMAS FOR P   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?y
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P), sigma(T), sigma(V),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.25990         -0.11010          3.55717          -0.03
 K0      1       138.82962         23.33962        236.99924           0.10
 Kp      1         4.27659         -0.71341          4.71939          -0.15
 Kpp     0        -0.03056  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 = 196.95 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.33432          0.07443          1.19478           0.06
 K0      1       134.03104         -4.79859         90.15872          -0.05
 Kp      1         4.45028          0.17369          1.31283           0.13
 Kpp     0        -0.03389  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =  37.73 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.32016         -0.01416          0.38414          -0.04
 K0      1       135.10764          1.07661         28.10359           0.04
 Kp      1         4.43591         -0.01437          0.43135          -0.03
 Kpp     0        -0.03342  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   3.23 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  4
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.32105          0.00089          0.37797           0.00
 K0      1       135.04871         -0.05894         27.91409          -0.00
 Kp      1         4.43684          0.00093          0.42528           0.00
 Kpp     0        -0.03344  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   3.21 (AND ESD'S RESCALED BY W-CHI^2)


***********************MESSAGE FROM LEAST SQUARES***********************
Least Squares converged, indicated by small shift/esd
************************************************************************



   RESULTS AFTER FINAL REFINEMENT CYCLE
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.32105          0.00089          0.37797           0.00
 K0      1       135.04871         -0.05894         27.91409          -0.00
 Kp      1         4.43684          0.00093          0.42528           0.00
 Kpp     0        -0.03344  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   3.21 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE  32 LOADED DATA ARE AS FOLLOWS:

     **********Scale factors in use: Calculated values have been scaled to observed values**********
<-------------------------Observed Values---------------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)      esdT       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
                                                                          GPa                       cm^3/mol
  1  1    62.2692   0.00560   300.000   5.00000   11.8284   0.00423   62.3121   -0.0429   7.65596   11.8298   -0.0013   0.31482   53.861313
  2  1    63.9256   0.00560   300.000   5.00000   11.7776   0.00327   63.9668   -0.0412   7.35283   11.7789   -0.0013   0.38265   86.387581
  3  1    64.1117   0.00560   300.000   5.00000   11.7685   0.00337   64.2691   -0.1574   28.1130   11.7732   -0.0048   1.41757   80.756660
  4  1    66.7763   0.00560   300.000   5.00000   11.7099   0.00374   66.2246   0.55161   98.5023   11.6936   0.01627   4.34660   62.531548
  5  1    117.627   0.00560   300.000   5.00000   10.5203   0.00793   118.030   -0.4028   71.9220   10.5276   -0.0073   0.91947   5.2145376
  6  1    118.231   0.00560   300.000   5.00000   10.5106   0.00645   118.566   -0.3349   59.8063   10.5166   -0.0060   0.93657   7.8161659
  7  1    122.968   0.00560   300.000   5.00000   10.4226   0.00636   123.551   -0.5823   103.978   10.4327   -0.0101   1.58929   7.4386744
  8  1    123.164   0.00560   300.000   5.00000   10.4201   0.00776   123.693   -0.5288   94.4328   10.4293   -0.0092   1.18136   4.9866500
  9  1    126.236   0.00560   300.000   5.00000   10.3842   0.00674   125.783   0.45300   80.8934   10.3765   0.00771   1.14329   6.4068127
 10  1    146.495   0.00560   300.000   5.00000   10.0622   0.00479   146.070   0.42508   75.9070   10.0559   0.00628   1.31204   9.5705433
 11  1    146.468   0.00560   300.000   5.00000   10.0611   0.00504   146.143   0.32475   57.9916   10.0563   0.00480   0.95183   8.6158571
 12  1    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   43.6930   -4.6930   12.0333   12.6788   -0.1952   3.12753   0.3967306
 13  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   48.2812   -3.9812   8.98684   12.4594   -0.1534   2.49365   0.3524961
 14  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   117.523   -5.2227   4.65068   10.6262   -0.0968   1.83796   0.1053946
 15  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   132.342   -1.7421   1.33391   10.3035   -0.0285   0.55455   0.0871447
 16  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   149.634   -1.1342   0.76377   10.0265   -0.0165   0.32882   0.0718187
 17  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   169.331   1.16875   0.68548   9.72716   0.01493   0.30640   0.0586799
 18  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   191.718   -6.2181   3.35209   9.54416   -0.0716   1.51080   0.0486201
 19  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   200.147   -1.9471   0.98240   9.40047   -0.0212   0.45211   0.0449447
 20  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   214.396   0.10371   0.04835   9.22917   0.00105   0.02267   0.0399574
 21  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   71.8534   -2.9534   4.28655   11.6320   -0.0833   1.44247   0.2122951
 22  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   90.7156   -5.9156   6.97597   11.2135   -0.1391   2.51133   0.1547512
 23  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   106.721   -5.5210   5.45555   10.8462   -0.1120   2.08599   0.1219183
 24  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   74.5534   -4.2534   6.05035   11.5922   -0.1172   2.04328   0.2027154
 25  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   45.9866   -2.7866   6.45042   12.5034   -0.1102   1.77780   0.3717920
 26  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   51.0304   -1.7304   3.50987   12.2681   -0.0630   1.03274   0.3275777
 27  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   62.2065   -5.9065   10.4911   12.0222   -0.1905   3.21968   0.2590511
 28  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   62.0129   -3.1129   5.28500   11.9366   -0.0988   1.66978   0.2579127
 29  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   67.4077   -2.7077   4.18501   11.7554   -0.0803   1.37540   0.2310422
 30  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   70.5066   -3.3066   4.92053   11.6812   -0.0949   1.63801   0.2179859
 31  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   116.696   -6.0959   5.51166   10.6586   -0.1141   2.16398   0.1067458
 32  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   126.892   -6.7924   5.65565   10.4832   -0.1178   2.27273   0.0940709

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  32 DATA:
      CHI^2 (WEIGHTED)=   3.2068
      MAXIMUM DELTA-PRESSURE=-6.792


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0    -100.0      99.7
    K0   :    -100.0     100.0     -99.9
    Kp   :      99.7     -99.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.14286 -10.54668   0.16023
    K0   : -10.54668 779.19672 -11.85482
    Kp   :   0.16023 -11.85482   0.18086

 UPDATE EOS PARAMETERS (Y/N)?y
                                       FURTHER CALCULATIONS (Y/N)?n

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 12-mars-2024 at 18:44
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: cm^3/mol
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  15.3(4)           :Reference pressure volume: units are cm^3/mol
      K0:  135(28)           :Bulk modulus: units are GPa
      Kp:  4.4(4)            :dK/dP: dimensionless
     Kpp: -0.0334            :d2K/dP2: units are inverse GPa [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

      Do you want to save this EoS to file (Y/N) <Y>?y


Successfully opened file for eos
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/all-author-rows-cold-errors/fitted.eos


EOSFIT-7.6>exit
