1f_output_file_description - WatsonGroupTCD/J2suscep GitHub Wiki
The format of the output file is as follows:
| Output file sections | Description |
|---|---|
| Number of Magnetic centres: 6 Total number of possible interactions: 15 Input obtained from spin density file .......... .......... Number of spin density sets: 6 Spin Matrix .......... ........... |
Details of the basic input parameters and the information obtained from the file containing the spin density information are given here. |
| No. of J value asked for = 2 Interactions considered under each J value J 1 1 2 1 3 1 5 1 6 2 3 2 4 2 6 3 4 3 5 4 5 4 6 5 6 J 2 1 4 3 6 2 5 Coefficients of J values ......... ......... ......... |
The interactions accounted for by each J-value are provided here. The coefficients associated with each J-value based on the Hamiltonian are also given. |
| Possible combination of equations per set of equations considered (i.e. total number of equations -1): 5 C 2 = 10 Solving the equations Average J values Ref. eq. non-singular solutions J 1 J 2 1 10 -3.4459 -1.2797 2 10 -3.4757 -1.2704 ......... ......... ......... |
The total possible combinations after using one of the equations as a reference is mentioned here. This is followed by the details of the average J-values obtained for each set with each set differing in the equation used as a reference. |
| Removing solutions in which J-values deviate by more than 3 standard deviations Standard deviation (percentage standard deviation) on different J-values: non-singular equations J 1 J 2 ......... ........ |
Information on standard deviations for each J-values when cycling through all valid solutions to ensure that each of them is within 3 standard deviations is given here. |
| Final results Total non-singular equations 60 Average J-values (cm-1) and standard deviations J 1 J 2 J-val 3.4803 1.2787 Std. Dev. 0.05( 1%) 0.04( 3%) |
Summary of results. |
| Comparison of energy (cm-1) of electronic states calculated by DFT and energy obtained using the average J-values calculated: (Note: The following are the energies assuming the first energy value in the spin density file as the reference value) DFT Energy(cm-1) Calculated energy(cm-1) Absolute Difference(cm-1) 0.00000 0.00000 0.00000( NaN%) ........ ........ ........ |
A comparison between the energy of the different states calculated using DFT and that calculated using the J-values is provided in this section. This can be used to check how well the coupling constants describe the different states. Large differences between the two energy values indicate problems in either the modelled states or the Hamiltonian used. |