***********************************************************************************************************************
*                                                                                                                     *
*                                                     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 10:35                                                                     *
*                                                                                                                     *
***********************************************************************************************************************

EOSFIT-7.6>

Successfully opened file for macros
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/run.mcr

***** Running macro

EOSFIT-7.6>log /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/run.log


Successfully opened Log file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/run.log


EOSFIT-7.6>read /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/input.dat


Successfully opened data file
Named /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/input.dat



        The title on the file is: FeS audit cold unchanged observations
             The data in the file is for:T  ,P  ,V
               with esds in the file for:P  ,V

Only data available is for V: This will be selected

           The title on the data file is:  FeS audit cold unchanged observations

  THE  13 LOADED DATA ARE AS FOLLOWS:
<-------------------Observed Values--------------------->
  N USE         P      esdP      T(K)       V      esd(V)
              GPA                        A^3/CELL
  1  1    68.9000   0.40000   300.000   76.7100   0.03000
  2  1    84.8000   0.40000   300.000   73.5600   0.03000
  3  1    101.100   0.20000   300.000   71.3000   0.03000
  4  1    70.3000   0.10000   300.000   76.2200   0.02000
  5  1    39.0000   0.10000   300.000   82.9200   0.03000
  6  1    44.3000   0.10000   300.000   81.7400   0.03000
  7  1    112.300   0.50000   300.000   69.9400   0.06000
  8  1    130.600   0.50000   300.000   68.2500   0.06000
  9  1    148.500   0.60000   300.000   66.4900   0.05000
 10  1    170.500   0.60000   300.000   64.7100   0.05000
 11  1    185.500   0.60000   300.000   62.9200   0.05000
 12  1    198.200   0.60000   300.000   62.3000   0.05000
 13  1    214.500   0.60000   300.000   61.3100   0.05000

       Esds available for all data points for:  P, V

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>pr

     Available equations of state are:
     1=Murnaghan, 2=Birch-Murnaghan, 3=Vinet, 4=Natural Strain, 5=Tait, 6=APL, 7=Kumar,

     Input choice (0 for none, space for no change):2

INPUT ORDER OF EOS (2,3,4):3


INPUT EOS PARAMETERS, <CR> FOR NO CHANGE:
          VALUE OF V0    (     1.000):98.96
          VALUE OF K0    (    10.000):148
          VALUE OF Kp    (     4.000):4.53
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  98.9600           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: same units as pressure data
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :d2K/dP2: inverse pressure units [IMPLIED VALUE]
 
 
  Scale factors for data groups
---------------------------------
   Sca 1:  1.00000           :Scale factor for data group 1 [FIXED VALUE]
 

INPUT EOS>pscale

     This command allows you to label the output parameters with the pressure scale name (e.g. 'GPa')
     It does not change the parameter values or the P values in the dataset!

     No pressure scale name has been set

     Input name of pressure scale, blank for no change, or 'none':GPa

     The pressure scale name is: GPa

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  98.9600           :Reference pressure volume: units as volume data
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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]
 

INPUT EOS>vscale

     This command allows you to label the output parameters with the volume scale name (e.g. 'cm3/mol')
     For linear data and Eos, use this for the name of the linear units (e.g. 'A')
     It does not change the parameter values or the values of the data!

     No volume/linear scale name has been set

     Input name of volume scale, blank for no change, or 'none':A^3/cell

     The volume scale name is: A^3/cell

 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: A^3/cell
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  98.9600           :Reference pressure volume: units are A^3/cell
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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]
 

INPUT EOS>x

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


EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/initial.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved: 
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: A^3/cell
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  98.9600           :Reference pressure volume: units are A^3/cell
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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-eosfit7c/cold-unit/initial.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/initial.eos


EOSFIT-7.6>list

           The title on the data file is:  FeS audit cold unchanged observations
           The calculated values are from:

  THE  13 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values ----------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd
              GPA                        A^3/CELL               GPa                       A^3/cell
  1  1    68.9000   0.40000   300.000   76.7100   0.03000   67.4257   1.47427   3.68567   76.4429   0.26706   8.90198
  2  1    84.8000   0.40000   300.000   73.5600   0.03000   86.4952   -1.6952   4.23792   73.8159   -0.2559   8.53094
  3  1    101.100   0.20000   300.000   71.3000   0.03000   102.741   -1.6413   8.20675   71.5139   -0.2139   7.12916
  4  1    70.3000   0.10000   300.000   76.2200   0.02000   70.1496   0.15036   1.50360   76.1934   0.02661   1.33057
  5  1    39.0000   0.10000   300.000   82.9200   0.03000   39.1538   -0.1538   1.53793   82.9610   -0.0410   1.36770
  6  1    44.3000   0.10000   300.000   81.7400   0.03000   43.7405   0.55948   5.59483   81.6016   0.13840   4.61324
  7  1    112.300   0.50000   300.000   69.9400   0.06000   113.735   -1.4347   2.86932   70.1107   -0.1707   2.84513
  8  1    130.600   0.50000   300.000   68.2500   0.06000   128.850   1.74959   3.49918   68.0662   0.18382   3.06358
  9  1    148.500   0.60000   300.000   66.4900   0.05000   146.532   1.96753   3.27922   66.3066   0.18340   3.66791
 10  1    170.500   0.60000   300.000   64.7100   0.05000   166.725   3.77466   6.29110   64.4004   0.30959   6.19186
 11  1    185.500   0.60000   300.000   62.9200   0.05000   189.735   -4.2348   7.05793   63.2328   -0.3128   6.25664
 12  1    198.200   0.60000   300.000   62.3000   0.05000   198.413   -0.2128   0.35469   62.3149   -0.0149   0.29762
 13  1    214.500   0.60000   300.000   61.3100   0.05000   213.100   1.39983   2.33304   61.2193   0.09073   1.81465

EOSFIT-7.6>fit
      13 data for V will be used in least-squares
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:35
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: A^3/cell
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  98.9600           :Reference pressure volume: units are A^3/cell
      K0:  148.000           :Bulk modulus: units are GPa
      Kp:  4.53000           :dK/dP: dimensionless
     Kpp: -0.0318            :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 V   PRESENT, USE IN WEIGHTS (Y/N)?n

     EQUATION FITTED WITH UNIT WEIGHTS FOR ALL DATA




   RESULTS FROM CYCLE  1
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        98.93084         -0.02916          2.82462          -0.01
 K0      1       148.56403          0.56403         34.53158           0.02
 Kp      1         4.52377         -0.00623          0.46212          -0.01
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


   RESULTS FROM CYCLE  2
 PARA REF          NEW            SHIFT            E.S.D.       SHIFT/ERROR
 V0      1        98.93066         -0.00018          2.80286          -0.00
 K0      1       148.56732          0.00329         34.40257           0.00
 Kp      1         4.52374         -0.00003          0.45851          -0.00
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED


***********************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        98.93066         -0.00018          2.80286          -0.00
 K0      1       148.56732          0.00329         34.40257           0.00
 Kp      1         4.52374         -0.00003          0.45851          -0.00
 Kpp     0        -0.03155  [IMPLIED VALUE]
     Dataset scale factors
 Sca 1   0         1.00000  [FIXED VALUE]
  UNIT WEIGHTS USED: NO W-CHI^2 CALCULATED

 INPUT <CR> TO CONTINUE

  THE  13 LOADED DATA ARE AS FOLLOWS:
<--------------------Observed Values----------------------><----------------Calculated Values -------------------------------->
  N USE         P      esdP      T(K)       V      esd(V)      Pcal    deltaP delta/esd    V  cal    deltaV   delV/esd       Wt
              GPA                        A^3/CELL               GPa                       A^3/cell
  1  1    68.9000   0.40000   300.000   76.7100   0.03000   67.5047   1.39532   3.48829   76.4575   0.25253   8.41751   1.0000000
  2  1    84.8000   0.40000   300.000   73.5600   0.03000   86.5988   -1.7988   4.49705   73.8314   -0.2714   9.04566   1.0000000
  3  1    101.100   0.20000   300.000   71.3000   0.03000   102.864   -1.7638   8.81897   71.5297   -0.2297   7.65635   1.0000000
  4  1    70.3000   0.10000   300.000   76.2200   0.02000   70.2323   0.06765   0.67650   76.2080   0.01197   0.59853   1.0000000
  5  1    39.0000   0.10000   300.000   82.9200   0.03000   39.1894   -0.1894   1.89411   82.9705   -0.0505   1.68254   1.0000000
  6  1    44.3000   0.10000   300.000   81.7400   0.03000   43.7838   0.51622   5.16220   81.6125   0.12751   4.25034   1.0000000
  7  1    112.300   0.50000   300.000   69.9400   0.06000   113.869   -1.5686   3.13722   70.1266   -0.1866   3.10949   1.0000000
  8  1    130.600   0.50000   300.000   68.2500   0.06000   128.999   1.60089   3.20178   68.0819   0.16813   2.80215   1.0000000
  9  1    148.500   0.60000   300.000   66.4900   0.05000   146.697   1.80339   3.00565   66.3220   0.16805   3.36105   1.0000000
 10  1    170.500   0.60000   300.000   64.7100   0.05000   166.905   3.59479   5.99131   64.4152   0.29478   5.89569   1.0000000
 11  1    185.500   0.60000   300.000   62.9200   0.05000   189.930   -4.4299   7.38322   63.2472   -0.3272   6.54450   1.0000000
 12  1    198.200   0.60000   300.000   62.3000   0.05000   198.613   -0.4133   0.68891   62.3289   -0.0289   0.57808   1.0000000
 13  1    214.500   0.60000   300.000   61.3100   0.05000   213.309   1.19118   1.98530   61.2328   0.07721   1.54419   1.0000000

  FITTING STATISTICS FOR 3 PARAMETERS FITTED TO  13 DATA:
      MAXIMUM DELTA-PRESSURE=-4.430


CORRELATION COEFFICIENTS (IN %)
  VARIABLE      V0        K0        Kp
    V0   :     100.0     -99.2      95.5
    K0   :     -99.2     100.0     -98.5
    Kp   :      95.5     -98.5     100.0


  VARIANCE-COVARIANCE MATRIX RESCALED
  VARIABLE     V0        K0        Kp
    V0   :   7.85600 -95.65153   1.22766
    K0   : -95.651531183.53699 -15.52962
    Kp   :   1.22766 -15.52962   0.21023

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

EOSFIT-7.6>save /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/fitted.eos
 
 
  EOS Information
-------------------
 
    Title: 
Eos Saved:  3-OCT-2026 at 10:35
 
   System: 
    Class: Volume
   Pscale: GPa
   Vscale: A^3/cell
   Stoichiometry:            1.000
 
  Compressibility
-------------------
 
    Model: Birch-Murnaghan
    Order:  3
   Pressure of reference:    0.000
 
      V0:  99(3)             :Reference pressure volume: units are A^3/cell
      K0:  149(34)           :Bulk modulus: units are GPa
      Kp:  4.5(5)            :dK/dP: dimensionless
     Kpp: -0.0315            :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-eosfit7c/cold-unit/fitted.eos


     Eos parameters written to file /Users/clemens/Programming/peritheos/docs/data/fes-eosfit7c/cold-unit/fitted.eos


EOSFIT-7.6>
***** Macro completed

EOSFIT-7.6>