***********************************************************************************************************************
*                                                                                                                     *
*                                                     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/without-own-cold-cold-pressure/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-cold-pressure/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-cold-pressure/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/without-own-cold-derived-cold.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/sources/without-own-cold-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  21 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    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.4689   -1.4689   3.76641   12.5463   -0.0626   1.00367
  2  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
  3  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
  4  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
  5  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
  6  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
  7  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
  8  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
  9  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
 10  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
 11  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
 12  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
 13  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
 14  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
 15  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
 16  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
 17  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
 18  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
 19  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
 20  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
 21  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
      21 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)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(P),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.27065         -0.09935          0.36359          -0.27
 K0      1       121.95626          6.46627         24.65814           0.26
 Kp      1         4.86704         -0.12296          0.49776          -0.25
 Kpp     0        -0.04516  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   4.66 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.27467          0.00401          0.33347           0.01
 K0      1       121.88518         -0.07109         24.08406          -0.00
 Kp      1         4.87195          0.00491          0.45919           0.01
 Kpp     0        -0.04530  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   4.67 (AND ESD'S RESCALED BY W-CHI^2)


   RESULTS FROM CYCLE  3
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.27473          0.00006          0.33289           0.00
 K0      1       121.88074         -0.00444         24.01992          -0.00
 Kp      1         4.87203          0.00008          0.45827           0.00
 Kpp     0        -0.04530  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   4.63 (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        15.27473          0.00006          0.33289           0.00
 K0      1       121.88074         -0.00444         24.01992          -0.00
 Kp      1         4.87203          0.00008          0.45827           0.00
 Kpp     0        -0.04530  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   4.63 (AND ESD'S RESCALED BY W-CHI^2)

 INPUT <CR> TO CONTINUE

  THE  21 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    39.0000   0.39000   300.000   5.00000   12.4836   0.06242   40.3182   -1.3182   3.37989   12.5392   -0.0556   0.89147   6.5746217
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.7345   -0.4345   0.98081   12.3229   -0.0169   0.27485   5.0955677
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.276   -0.9756   0.86878   10.5471   -0.0176   0.33428   0.7929403
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.296   2.30397   1.76414   10.2385   0.03651   0.71068   0.5862916
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.943   2.55656   1.72159   9.97428   0.03579   0.71501   0.4534685
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.189   4.31102   2.52846   9.68922   0.05287   1.08539   0.3439943
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.367   -3.8665   2.08439   9.51517   -0.0426   0.89866   0.2906111
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.136   0.06418   0.03238   9.37860   0.00067   0.01426   0.2545615
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.010   1.49014   0.69471   9.21588   0.01434   0.31067   0.2173429
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.7094   1.19064   1.72806   11.5154   0.03333   0.57719   2.1065004
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3821   -1.5821   1.86567   11.1110   -0.0366   0.66072   1.3906193
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.393   -1.1935   1.17931   10.7579   -0.0237   0.44072   0.9764252
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3679   -0.0679   0.09654   11.4768   -0.0019   0.03230   2.0234356
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.5233   0.67666   1.56634   12.3662   0.02706   0.43670   5.3583674
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.3902   1.90981   3.87386   12.1351   0.07001   1.14725   4.1143966
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2534   -1.9534   3.46963   11.8947   -0.0630   1.06427   3.1548831
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.0642   0.83576   1.41894   11.8112   0.02650   0.44773   2.8825006
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3431   1.35689   2.09720   11.6351   0.04004   0.68587   2.3888636
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3851   0.81491   1.21267   11.5631   0.02323   0.40103   2.2144275
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.441   -1.8406   1.66417   10.5781   -0.0336   0.63639   0.8175036
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.761   -2.6607   2.21543   10.4102   -0.0448   0.86439   0.6932884

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  21 DATA:
      CHI^2 (WEIGHTED)=   4.6312
      MAXIMUM DELTA-PRESSURE= 4.311


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.6      97.2
    K0   :     -99.6     100.0     -98.9
    Kp   :      97.2     -98.9     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.11082  -7.96296   0.14827
    K0   :  -7.96296 576.95673 -10.88134
    Kp   :   0.14827 -10.88134   0.21001

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-cold-pressure/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(3)           :Reference pressure volume: units are cm^3/mol
      K0:  122(24)           :Bulk modulus: units are GPa
      Kp:  4.9(5)            :dK/dP: dimensionless
     Kpp: -0.0453            :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/without-own-cold-cold-pressure/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-cold-pressure/fitted.eos


EOSFIT-7.6>exit
