***********************************************************************************************************************
*                                                                                                                     *
*                                                     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-volume/run.mcr

***** Running macro

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


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-author-eosfit/without-own-cold-cold-volume/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)?n
     SIGMAS FOR T   PRESENT, USE IN WEIGHTS (Y/N)?n
     SIGMAS FOR V   PRESENT, USE IN WEIGHTS (Y/N)?y

     EQUATION FITTED WITH WEIGHTS DERIVED FROM sigma(V),




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.37848          0.00848          0.49405           0.02
 K0      1       114.93623         -0.55377         32.72131          -0.02
 Kp      1         5.00159          0.01159          0.63597           0.02
 Kpp     0        -0.05128  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   0.55 (ESD'S NOT RESCALED)


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        15.37829         -0.00019          0.49776          -0.00
 K0      1       114.95037          0.01414         32.79576           0.00
 Kp      1         5.00135         -0.00024          0.64100          -0.00
 Kpp     0        -0.05127  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   0.55 (ESD'S NOT RESCALED)


***********************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        15.37829         -0.00019          0.49776          -0.00
 K0      1       114.95037          0.01414         32.79576           0.00
 Kp      1         5.00135         -0.00024          0.64100          -0.00
 Kpp     0        -0.05127  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
 W-CHI^2 =   0.55 (ESD'S NOT RESCALED)

 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   40.4853   -1.4853   3.80853   12.5470   -0.0634   1.01560   0.4673985
  2  1    44.3000   0.44300   300.000   5.00000   12.3060   0.06153   44.8630   -0.5630   1.27093   12.3281   -0.0221   0.35949   0.4145606
  3  1    112.300   1.12300   300.000   5.00000   10.5295   0.05265   113.212   -0.9121   0.81217   10.5459   -0.0164   0.31198   0.1189679
  4  1    130.600   1.30600   300.000   5.00000   10.2750   0.05138   128.266   2.33438   1.78743   10.2382   0.03688   0.71783   0.0985586
  5  1    148.500   1.48500   300.000   5.00000   10.0101   0.05005   145.978   2.52209   1.69838   9.97492   0.03515   0.70230   0.0807670
  6  1    170.500   1.70500   300.000   5.00000   9.74209   0.04871   166.329   4.17145   2.44660   9.69122   0.05087   1.04441   0.0658087
  7  1    185.500   1.85500   300.000   5.00000   9.47260   0.04736   189.662   -4.1624   2.24391   9.51812   -0.0455   0.96102   0.0533526
  8  1    198.200   1.98200   300.000   5.00000   9.37926   0.04690   198.500   -0.2997   0.15122   9.38236   -0.0031   0.06601   0.0495698
  9  1    214.500   2.14500   300.000   5.00000   9.23022   0.04615   213.500   1.00009   0.46624   9.22067   0.00955   0.20687   0.0440191
 10  1    68.9000   0.68900   300.000   5.00000   11.5487   0.05774   67.6976   1.20236   1.74508   11.5149   0.03379   0.58517   0.2464804
 11  1    84.8000   0.84800   300.000   5.00000   11.0745   0.05537   86.3180   -1.5180   1.79010   11.1096   -0.0351   0.63475   0.1764500
 12  1    101.200   1.01200   300.000   5.00000   10.7342   0.05367   102.320   -1.1200   1.10676   10.7564   -0.0222   0.41330   0.1381487
 13  1    70.3000   0.70300   300.000   5.00000   11.4749   0.05737   70.3456   -0.0457   0.06494   11.4762   -0.0013   0.02184   0.2341072
 14  1    43.2000   0.43200   300.000   5.00000   12.3933   0.06197   42.6706   0.52938   1.22542   12.3719   0.02138   0.34499   0.4397483
 15  1    49.3000   0.49300   300.000   5.00000   12.2051   0.06103   47.4974   1.80255   3.65629   12.1385   0.06663   1.09178   0.3871547
 16  1    56.3000   0.56300   300.000   5.00000   11.8317   0.05916   58.2880   -1.9880   3.53114   11.8962   -0.0645   1.08992   0.2999001
 17  1    58.9000   0.58900   300.000   5.00000   11.8377   0.05919   58.1001   0.79992   1.35809   11.8122   0.02551   0.43107   0.3011507
 18  1    64.7000   0.64700   300.000   5.00000   11.6752   0.05838   63.3510   1.34901   2.08502   11.6352   0.03999   0.68512   0.2691195
 19  1    67.2000   0.67200   300.000   5.00000   11.5863   0.05793   66.3790   0.82098   1.22169   11.5628   0.02351   0.40576   0.2530314
 20  1    110.600   1.10600   300.000   5.00000   10.5445   0.05272   112.376   -1.7759   1.60570   10.5768   -0.0323   0.61304   0.1202785
 21  1    120.100   1.20100   300.000   5.00000   10.3654   0.05183   122.716   -2.6156   2.17786   10.4093   -0.0439   0.84765   0.1054119

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  21 DATA:
      CHI^2 (WEIGHTED)=   0.5493
      MAXIMUM DELTA-PRESSURE= 4.171


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.6      97.4
    K0   :     -99.6     100.0     -99.0
    Kp   :      97.4     -99.0     100.0


  VARIANCE-COVARIANCE MATRIX NOT RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   0.24777 -16.25904   0.31088
    K0   : -16.259041075.56189 -20.81221
    Kp   :   0.31088 -20.81221   0.41089

 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-volume/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:  15.4(5)           :Reference pressure volume: units are cm^3/mol
      K0:  115(33)           :Bulk modulus: units are GPa
      Kp:  5.0(6)            :dK/dP: dimensionless
     Kpp: -0.0513            :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-volume/fitted.eos


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


EOSFIT-7.6>exit
