same parameters - different simulation curves
Posted: Tue Oct 10, 2017 3:35 am
If I run a typical simulation code with chilli in the new Easyspin version 5.2.5 I get a different simulation curve as with the slightly older version 5.1.12, despite the fact that the simulation parameters remain unchanged.
As can be seen in the attached picture “simulation curves”, the signal intensities and line widths clearly differ from each other in the two simulation curves. In addition, the g- and the A-tensor-determined zero-crossings are also no longer quite the same.
Since I have already made a whole series of simulations with the version 5.1.12 (and previous versions), I would like to know what has changed in the calculation method for the simulations or how I can convert/adapted my "old" simulation parameters for the new version 5.2.5.
For better clarity, I also add the simulation code for the simulation curves shown in the attached figure as well as the corresponding verbosity logs for the two versions 5.1.12 and 5.2.5.
As can be seen in the attached picture “simulation curves”, the signal intensities and line widths clearly differ from each other in the two simulation curves. In addition, the g- and the A-tensor-determined zero-crossings are also no longer quite the same.
Since I have already made a whole series of simulations with the version 5.1.12 (and previous versions), I would like to know what has changed in the calculation method for the simulations or how I can convert/adapted my "old" simulation parameters for the new version 5.2.5.
For better clarity, I also add the simulation code for the simulation curves shown in the attached figure as well as the corresponding verbosity logs for the two versions 5.1.12 and 5.2.5.
Code: Select all
Exp = struct('mwFreq',9.429649,...
'CenterSweep',[336.05 9.9794],...
'nPoints',4096,...
'Harmonic',1,...
'ModAmp',0.02,...
'mwPhase',4.5*pi/180,...
'Temperature',283.15);
Sys1 = struct('S',1/2,...
'g',[2.010695 2.0064 2.0024],...
'Nucs','14N',...
'n',[1],...
'A',[22.37 16.765 105.67317],...
'lwpp',[0.12319 0.00381],...
'tcorr',[28e-12 30e-12 30e-12],...
'DiffFrame',[0 50 0]*pi/180,...
'Exchange',0.0);
chili(Sys1,Exp);Verbositylogs
Output simulation with EasySpin version 5.1.12:
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocation: 5000000 max elements, 200000 max rows
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0°, theta = 0° (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 591459/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 60/7803
Convoluting with Gaussian (FWHM 0.145045 mT)...
applying field modulation
-------------------------------------------------------------------
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocation: 5000000 max elements, 200000 max rows
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0°, theta = 0° (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 589155/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 70/7803
Convoluting with Gaussian (FWHM 0.141289 mT)...
applying field modulation
-------------------------------------------------------------------
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocation: 5000000 max elements, 200000 max rows
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0°, theta = 0° (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 589155/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 60/7803
applying field modulation
-------------------------------------------------------------------
Output simulation with EasySpin version 5.2.5:
single spin system
component 1: 1 isotopologues
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocating memory in blocks of 1000000 non-zero elements
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0�, theta = 0� (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 591459/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 60/7803
Convoluting with Gaussian (FWHM 0.145045 mT)...
applying field modulation
-------------------------------------------------------------------
single spin system
component 1: 1 isotopologues
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocating memory in blocks of 1000000 non-zero elements
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0�, theta = 0� (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 589155/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 70/7803
Convoluting with Gaussian (FWHM 0.141289 mT)...
applying field modulation
-------------------------------------------------------------------
single spin system
component 1: 1 isotopologues
-- slow motion regime simulation ----------------------------------
field sweep, mw frequency 9.429649 GHz
field range (mT): min 331.159, max 341.138, center 336.149, width 9.9794
field modulation, amplitude 0.02 mT
harmonic 1, perpendicular mode
No ordering potential given, skipping powder simulation.
Solver: Lanczos tridiagonalization, left-to-right continued fraction evaluation
allocating memory in blocks of 1000000 non-zero elements
using S=1/2 Liouvillian code
Ordering potential: absent
single-orientation simulation
Setting up basis set...
spatial basis: Leven max 14, Lodd max 7, Kmax 6, Mmax 2, deltaK 1, jKmin +1
spin basis: pSmin +0, pImax 2
M-p symmetry: 0
basis size: 7803
orientation 1 of 1: phi = 0�, theta = 0� (weight 12.5664)
Computing starting vector...
vector size: 7803x1
non-zero elements: 3/7803 (0.04%)
maxabs 0.57735, norm 1
Computing Liouvillian matrix...
size: 7803x7803, maxabs: 1
non-zero elements: 589155/60886809 (0.97%)
Computing spectrum...
converged to within 1e-06 at iteration 60/7803
applying field modulation
-------------------------------------------------------------------