EasySpin forum

Code: Select all

clear

%Experimental spectrum
[B,spc] = eprload('Exp');

%Spin A(acceptor):
SysA.S = 1/2;
SysA.g = [2.00986];
SysA.Nucs = '14N,1H,1H,1H,1H';
SysA.A = [1.74,4.810,2.2,1.63,0.36];
SysA.weight = 2.50;
SysA.lwpp = [0.6];
VaryA.A = [0.1,0.1,0.1,0.1,0.1];
VaryA.g = [0.5];
VaryA.lwpp = 0.5;
VaryA.weight = 0.3;

%Spin D (donor):
SysD.S = 1/2;
SysD.g = [2.009967];
SysD.weight = 0.908;
SysD.lwpp = [0.15566];
SysD.Nucs = '1H,1H,1H,1H,1H';
SysD.A = [18.81675,9.0468,3.9166,8.46,4.16];
VaryD.A = [0.2,0.2,0.2,0.2,0.2];
VaryD.g = [0.5];
VaryD.lwpp = 0.5;
VaryD.weight = 0.3;

%Defining the two spins together:
Sys = {SysD SysA};
Vary = {VaryD VaryA};

%Experimental details:
Exp.mwFreq = 9.452387;
Exp.Range = [320.873 350.873];
Exp.nPoints = 65536;
Exp.ModAmp = mhz2mt(0.1); %in mT
Exp.Temperature = 298; %in Kelvin
Exp.Mode = 'perpendicular';
B = linspace(Exp.Range(1),Exp.Range(2),Exp.nPoints); 

% Calling the fitting function
%SimOpt.nKnots = 35;
SimOpt.Method = 'perturb';
FitOpt.Method = 'simplex fcn'; % simplex algorithm, 
%FitOpt.Scaling = 'maxabs';
[fitparams,spc] = esfit('pepper',spc,Sys,Vary,Exp,SimOpt,FitOpt);

hold on;

%Loading experimental spectrum.
data=textread('Exp_Spec.dat');
x=data(:,1);
y=data(:,2);
plot(x,y,'k');

%Saving in ascii format
data = [B(:) spc(:)];
save('Code_ES_Sim.dat','data','-ascii');
plot(B,spc,'r');

hold off;

Code: Select all

Error using resfields_perturb (line 83)
Perturbation theory available only for systems with 1 electron. Yours has 2.

Error in pepper (line 647)

Error in pepper (line 159)

Error in esfit>assess (line 831)

Error in esfit_simplex (line 77)

Error in esfit>runFitting (line 677)

Error in esfit (line 552)

Error in Code_ES_3_coupled (line 31)
[fitparams,spc] = esfit('pepper',spc,Sys,Vary,Exp,SimOpt,FitOpt);

Code: Select all

clear

%Experimental spectrum
[B,spc] = eprload('Exp');

%Coupled Spin: 
Sys.S = [0.5,0.5];
Sys.g = [2.00986,2.009967];
Sys.J = 200;
Sys.Nucs = ['14N,1H,1H,1H,1H,1H,1H,1H,1H,1H'];
Sys.A = [1.74,4.810,2.2,1.63,0.36,0,0,0,0,0;0,0,0,0,0,18.81675,9.0468,3.9166,8.46,4.16];
Sys.weight = 2.50;
Sys.lwpp = [0.6];
Vary.A = [0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1];
Vary.g = [0.5];
Vary.lwpp = 0.5;
Vary.weight = 0.3;

%Experimental details:
Exp.mwFreq = 9.452387;
Exp.Range = [320.873 350.873];
Exp.nPoints = 65536;
Exp.ModAmp = mhz2mt(0.1); %in mT
Exp.Temperature = 298; %in Kelvin
Exp.Mode = 'perpendicular';
B = linspace(Exp.Range(1),Exp.Range(2),Exp.nPoints); 

% Calling the fitting function
SimOpt.Method = 'perturb';
FitOpt.Method = 'simplex fcn'; % simplex algorithm, 
[fitparams,spc] = esfit('pepper',spc,Sys,Vary,Exp,SimOpt,FitOpt);

hold on;

%Loading experimental spectrum.
data=textread('Exp_Spec.dat');
x=data(:,1);
y=data(:,2);
plot(x,y,'k');

%Saving in ascii format
data = [B(:) spc(:)];
save('Code_ES_3_Sim.dat','data','-ascii');
plot(B,spc,'r');

hold off;

Code: Select all

Code_ES_3a
-- esfit ------------------------------------------------
Simulation function:      pepper
Problem size:             1 spectra, 1 components, 8 parameters
Minimization method:      Nelder/Mead simplex
Residuals computed from:  data as is
Scaling mode:             lsq0
---------------------------------------------------------
initial simplex...
Error using eig
EIG did not converge.

Error in resfields (line 1041)

Error in pepper (line 644)

Error in pepper (line 159)

Error in esfit>assess (line 831)

Error in esfit_simplex (line 77)

Error in esfit>runFitting (line 677)

Error in esfit (line 552)

Error in Code_ES_3a (line 34)
[fitparams,spc] = esfit('pepper',spc,Sys,Vary,Exp,SimOpt,FitOpt);
 

Code: Select all

Error using isotopologues (line 321)
Sys.A size (2x8) is inconsistent with number of spins (2 electrons, 8 nuclei).