How to prepare parameter file (*.inp text file)

Here, an example file is shown for a spin system of S=1/2 and I=1/2 (most frequent type). This file was written in line with the input formats of EPR-NMR program ver.6.5x. Parameter files should be a text file and also its extension should be “.inp”. The program does not distinguish small and large letters.

The better way how to prepare such a file is to partly modify the existing files in the Database. So, please try the following steps:

Step 1: Download an existing file from the Database, that was classified into the same S, I, and category (material) as those of your case. This greatly reduces your efforts.

Step 2: Replace only the Red parts in the file with your representations. In the Green parts, please give your experimental values, which will help the debug of your parameter files in the next step.

Step 3: Upload your parameter file to the Database. Then, this site will automatically process the file, returning the calculated result to you. Please check whether the result is consistent or not with what you expected. If Yes, the preparation has been successfully completed.

Example file (S=1/2, I=1/2)

ROADMAP, EPRFD, EULER, ECHO, PRTPROPAR, PLOT=1
FREQ=9452.0, AUTONUC, NN=1, NSITE=12,
SHUNITS=G, ROTGRP=0, NPLANE=1

command lines

empty line(s)

author's comment lines

Label:G6(Six2)
Author:T. Umeda
Reference:J.W. Corbett, G.D. Watkins, Phys. Rev. Lett. 7, 314 (1961)
Origin:V2(+)
Sample:low-resistivity p-Si irradiated by 1.5-MeV electrons
Symmetry:Monoclinic-I
Temperature:20K
Coordinate:x=[100],y=[011],z=[0-11]
RelativeIntensity:0.0934
OtherRemarks:Generation rate=0.008defects/cm3 per electron/cm2, strongly temperature-dependent.

empty line(s)

0.5
Si29

Electron and
nuclear spins

empty line(s)

2.0041   2.0004      2.0020   g tensor
-62.4    0           0

72.53    42.79       42.79    A tensor
-55      0           0

1, 1     type of representation for the g and A tensors

Spin-Hamiltonian
parameter matrices

1               0               0
0               1               0
0               0               1

-1              0               0
0               0               -1
0               -1              0

1               0               0
0               -1              0
0               0               -1

-1              0               0
0               0               1
0               1               0

0               0.707107        0.707107
0.707107        0.5            -0.5
0.707107        0.5             0.5

0               0.707107       -0.707107
-0.707107       0.5            -0.5
-0.707107       0.5             0.5

0               0.707107        0.707107
-0.707107       0.5             0.5
-0.707107       0.5            -0.5

0               0.707107       -0.707107
0.707107        0.5             0.5
0.707107        0.5            -0.5

0               0.707107        0.707107
-0.707107       0.5             0.5
0.707107        0.5             0.5

0               0.707107       -0.707107
0.707107        0.5             0.5
-0.707107       0.5             0.5

0               0.707107       -0.707107
-0.707107       0.5            -0.5
0.707107        0.5            -0.5

0               0.707107        0.707107
0.707107        0.5            -0.5
-0.707107       0.5            -0.5

rotation matrices
The number of rotation
matrices = NSITE

empty line(s)

90.0, 90.0, 0.0, 0.0
0.0,  90.0, 2.0

angular parameters

empty line(s)

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

2
2,              3
1,              4

transition tables
The number of items = NSITE