LIST_RESULT

This command is for the PARROT module.

List the result of the current optimization run on screen or in a specified file. The level of detail listed can be prescribed by the command SET_OUTPUT_LEVELS.

The LIST_RESULT command has an option G for creation of an experimental data file with two columns, one for the experimental value and the other for the calculated value. It allows plotting a diagram and visualizing the fitting results. The plot is automatically plotted and you can scale it giving commands in the POST module. The option D lists all experiments, including those with fulfilled inequalities which are suppressed with the default option C.

Syntax	list_result
Prompt	Full, Condensed, Detailed or Graphic format: /C/: <C or D or F or G>
	Choose a format. The `F` (full) format is obsolete but retained for backward compatibility. `C` (condensed) is the default. `D` (detailed) lists all experiments, including those with fulfilled inequalities (not included with the default condensed file). The `G` (graphical) format creates an experimental data file containing two columns, one with the experimental value and the other with the calculated value. This allows plotting of a diagram where all symbols should be on the diagonal if the fit is perfect. The plot is automatically plotted and you can scale it giving commands in the POST module. Output to screen or file /Screen/: <File name> A list of the current optimization results are written on screen (by pressing <Enter>) or on the list file under a specific file name which can later on be opened and edited by basic text editor.
	The output normally consists of these parts: A title showing the data of the action; A message on successful optimization with the iteration number in the last optimization; A paragraph describing the optimization condition; A list of the latest set of optimized and fixed variables; A paragraph describing the optimization quality (some statistical information); A correlation matrix for all optimizing variables (optionally shown, pre-set by the SET_OUTPUT_LEVELS command); A list of all parameters (including their symbol names, status and current values or function expressions), and all phase descriptions (including phase name, model names, constituents, and phase’s `G/L/TC/BM` expressions) predefined for each phase in the system (optionally shown, pre-set by the SET_OUTPUT_LEVELS command); A paragraph describing the alternate equilibria (and possible error during optimization); A detailed list on all the equilibrium points used in the current optimization. If the alternate-mode is used in the optimization, only an error value is shown. For normal-mode calculations, a list is shown for the experimental equilibrium numbers (first column) and corresponding original experimental data (second column, in the form `quantity = value`) which are used in optimization (i.e. non-zero weighted points). Such experimental data are by each point compared by the calculated value (third column) after the last optimization. Also listed are the experimental error (column 4), the difference between the calculated value and original experimental data (column 5), and the contribution to the sum of least square (column 6).

Example

The following is the listed result after the first optimization based on the prescribed definitions in the TCEX36a.TCM and TCEX36b.TCM, but having set all variables available for optimization.

=====================================================

OUTPUT FROM P A R R O T.

*** SUCCESSFUL OPTIMIZATION. *** NUMBER OF ITERATIONS: 10

== OPTIMIZING CONDITIONS ==

RELATIVE STANDARD DEVIATIONS FOR EXPERIMENTS: N

MINIMUM SAVE ON FILE: Y

ERROR FOR INEQUALITIES = 1.00000000E+00

RELATIVE STEP FOR CALCULATION OF DERIVATIVES = 1.00000000E-04

ARGUMENTS FOR SUBROUTINE VA05AD (HSL)

MAXFUN = 1 DMAX = 1.00000000E+02 H = 1.00000000E-04 ACC = (INITIAL SUM OF SQUARES) * 1.00000000E-03

== OPTIMIZING VARIABLES ==

AVAILABLE VARIABLES ARE V1 TO V00

VAR. VALUE START VALUE SCALING FACTOR REL.STAND.DEV

V1 2.03749463E+04 2.03729090E+04 2.03729090E+04 3.41455863E+00

V2 -2.94286372E+01 -2.94286372E+01 -2.94286372E+01 2.37944774E+00

V11 -2.17395673E+04 -2.17373936E+04 -2.17373936E+04 3.98405298E-02

V12 1.52107184E+01 1.52107184E+01 1.52107184E+01 5.82861832E-02

V15 2.42106560E+04 2.42082351E+04 2.42082351E+04 5.07239609E+00

V16 -8.38723972E+00 -8.38723972E+00 -8.38723972E+00 1.69546796E+01

V17 3.08947424E+03 3.08916533E+03 3.08916533E+03 9.85220694E+00

V19 2.20314615E+04 2.20292586E+04 2.20292586E+04 4.16329629E+01 V20 -7.04217974E+00 -7.04217974E+00 -7.04217974E+00 1.03161466E+02

NUMBER OF OPTIMIZING VARIABLES : 9

ALL OTHER VARIABLES ARE FIX WITH THE VALUE ZERO

THE SUM OF SQUARES HAS CHANGED FROM 8.00002719E+04 TO 8.00002709E+04

DEGREES OF FREEDOM 45. REDUCED SUM OF SQUARES 1.77778380E+03

Number of alternate equilibria 14

SYMBOL STATUS VALUE/FUNCTION

R 80000000 8.3145100E+00

RTLNP 20000000 +R*T*LN(1E-05*P)

V1 48000000 2.0374946E+04

V2 48000000 -2.9428637E+01

V11 48000000 -2.1739567E+04

V12 48000000 1.5210718E+01

V15 48000000 2.4210656E+04

V16 48000000 -8.3872397E+00

V17 48000000 3.0894742E+03

21 V19 48000000 2.2031462E+04 22 V20 48000000 -7.0421797E+00

LIQUID

EXCESS MODEL IS REDLICH-KISTER_MUGGIANU CONSTITUENTS: A,B

G(LIQUID,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: +14000-10*T

G(LIQUID,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: +18000-12*T

L(LIQUID,A,B;0) = 500.00<T< 2000.00: +V11+V12*T L(LIQUID,A,B;1) = 500.00<T< 2000.00: +V13+V14*T

A2B

2 SUBLATTICES, SITES 2: 1 CONSTITUENTS: A : B

G(A2B,A:B;0)- 2 G(BCC,A;0)-G(BCC,B;0) =

500.00<T< 2000.00: +V1+V2*T+V3*T*LN(T)

BCC

EXCESS MODEL IS REDLICH-KISTER_MUGGIANU CONSTITUENTS: A,B

G(BCC,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: 0.0

G(BCC,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: 0.0

L(BCC,A,B;0) = 500.00<T< 2000.00: +V15+V16*T

L(BCC,A,B;1) = 500.00<T< 2000.00: +V17+V18*T

FCC

EXCESS MODEL IS REDLICH-KISTER_MUGGIANU CONSTITUENTS: A,B

G(FCC,A;0)-G(BCC,A;0) = 500.00<T< 2000.00: 408

G(FCC,B;0)-G(BCC,B;0) = 500.00<T< 2000.00: +3300-3*T

L(FCC,A,B;0) = 500.00<T< 2000.00: +V19+V20*T

L(FCC,A,B;1) = 500.00<T< 2000.00: +V21+V22*T

====== BLOCK NUMBER 1

DEFINED CONSTANTS

DX=2E-2, P0=101325, DH=500, DT=10

DEFINED FUNCTIONS AND VARIABLES%

HTR=HM(LIQUID)-HM(A2B)

Alternate equilibrium calculation 0.4183

Alternate equilibrium calculation 0.1932

Alternate equilibrium calculation 0.1016

Alternate equilibrium calculation 1.4354E-03

Alternate equilibrium calculation 2.5063E-02

Alternate equilibrium calculation 8.3929E-03

Alternate equilibrium calculation 141.4

Alternate equilibrium calculation 1.2532E-03

Alternate equilibrium calculation 5.4781E-04

Alternate equilibrium calculation 1.5404E-03

Alternate equilibrium calculation 1.2702E-03

ACR(B)=9.4E-1 0.9397 2.85E-02 -2.7745E-04 -9.7472E-03

ACR(B)=8.4E-1 0.8395 2.82E-02 -4.9038E-04 -1.7396E-02

ACR(B)=7.4E-1 0.7407 2.81E-02 7.3804E-04 2.6305E-02

ACR(B)=6.4E-1 0.6424 2.81E-02 2.3935E-03 8.5272E-02

ACR(B)=5.4E-1 0.5434 2.82E-02 3.4449E-03 0.1220

ACR(B)=4.4E-1 0.4428 2.85E-02 2.8265E-03 9.9024E-02

ACR(B)=3.4E-1 0.3394 2.90E-02 -5.8174E-04 -2.0040E-02

ACR(B)=2.3E-1 0.2320 2.97E-02 2.0260E-03 6.8208E-02

ACR(B)=1.2E-1 0.1194 3.06E-02 -6.4192E-04 -2.0981E-02

HMR(LIQUID)=-1964 -1957. 5.00E+02 7.439 1.4878E-02

HMR(LIQUID)=-3500 -3478. 5.00E+02 21.67 4.3338E-02

HMR(LIQUID)=-4588 -4565. 5.00E+02 22.69 4.5382E-02

HMR(LIQUID)=-5239 -5217. 5.00E+02 21.50 4.3008E-02

HMR(LIQUID)=-5454 -5435. 5.00E+02 19.11 3.8216E-02

HMR(LIQUID)=-5233 -5217. 5.00E+02 15.50 3.1008E-02

HMR(LIQUID)=-4575 -4565. 5.00E+02 9.691 1.9382E-02

HMR(LIQUID)=-3481 -3478. 5.00E+02 2.669 5.3385E-03 118 HMR(LIQUID)=-1950 -1957. 5.00E+02 -6.561 -1.3122E-02