(revised, 5/19/11) A SHORT USER`S MANUAL FOR ISICS Ref
Contents
1. _ 6hEll fluor Yld Is change it Y N fl f12 f13 is change it Y N fin is change it Y N etc Sir is change it Y N etc The first option allows for a change from the default case of bare projectile ions For example if the projectile is desired to be He then specify the projectile charge to be 1 otherwise it will be 2 by default The other options should be obvious The inputted parameter changes are only active for the present the built in ones the atomic parameter calculation and do not permanently override This option is also convenient for checking values prior to a calculation Show calculation detail Y N The quantities listed in Section 5 above are printed out on the monitor when this option is selected They are given for each sub shell calculation at each projectile energy The user is prompted to press any key to continue after each sub shell calculation After the last sub shell calculation for a particular projectile energy the usual output of the cross sections follows The complete output is also save in RESULT which is the default name From the usage you can name your own output file for each calculation An example was given above for a single ISICS K shell calculation for 300 keV protons on tin Have C omplete or B rief printout Y N A complete printout shows sub shell cross sections in addition to the total cross sections at2. PWBA cross section 4 22624e 04 theta 0 907272 eta 0 00485822 s cUA 1 04422e 00 ECPSSR C_E modified PWBA 5 57182e 05 C E 0 0616799 hsR 3 14219 Rfactor 1 3 00e 01 4 2262e 04 3 6430e 04 5 5718e 05 4 8029e 05 OUTPUT EXAMPLE using R and hsr options for 66 MeV protons on Eu K shell Gauss Legendre Quadrature Number 50 Sept 14 2008 16 2 56 M1 1 00797a u Z1l 1 H M2 151 96a u Z2 63 Eu K shell binding energy U 63 7 8519e 04eV K shell effective flourescence yield is 0 932 PWBA RECPSShsR El MeV DIRECT X RAY DIRECT X RAY n 50 eta 0 67155 theta 1 468 f 0 16503 n 50 eta 0 67155 theta 1 4757 f 0 16292 v1 4 88433e 01 d 1 44675e 05 q 5 90766e 01 e s 1 06133e 00 s_ c 1 00527e 00 g 3 24890e 01 h 8 23952e 02 z 9 99334e 01 junk 2 70195e 03 m r 1 00000e 00 theta 1 46796 eta 0 671549 e sr 1 05577e 00 unmodified PWBA cross section 1 11905e 01 theta 1 4757 eta 0 671549 s cUA 6 39834e 01 ECPSSR C_E modified PWBA 1 76940e 01 C E 0 996866 hsR 1 21702 Rfactor 1 32018 6 60e 01 1 1190e 01 1 0430e 01 1 7694e 01 1 6491e 01 Specify your own parameters Y N If you choose Y yes then you are prompted at the bottom of the Main Menu for the following parameters Projectile charge is _ change 1t Y N Projectile mass is a m u change it Y N Target mass is a m u change it Y N __ Shell binding energy is eV change it Y N
3. display that looks like the following for help messages read input data from files energy dat mass dat and fluore dat tch file for computation tion Default file is xcsc dat utput to file xxx Default file dLE s automatic running usage isics options Options Or f SEXXX or Ixxx read ba informa Oxxx write o is res a or A ZS or S specify your own parameters 3 Command line options option The program needs some supporting empirical data such as the atomic masses sub shell ionization energies and x ray fluorescence yields These data are already built into the program during compilation but there is an option to change any of the data If you want to hav xtensive changes of data or you want to add in new data for the incomplete data tables like the M shell fluorescence yields and Coster Kronig transition probabilities command line option f is the one to use When you choose the f option the program overwrites the internal data such as atomic masses sub shell ionization energies and the fluorescence yield coefficients with the data in the files energy dat mass dat fluore dat mck dat and mshel ck dat You should always keep these data file names unchanged and within the same directory with ISICS Be sure to keep the data format correct when you change the data in those files The sub shell elec
4. each projectile energy The brief printout only shows the total cross sections An example output for each selection is given below for protons on tin from 200 keV to 300 keV in 50 keV increments L shell Gauss Legendre Quadrature Number 50 Nov 5 2002 9 19 11 M1 1 00797a u Z1l 1 H M2 118 69a u Z2 50 Sn L shell U2 L1 50 4 4647et03eV L2 50 4 1561let 03eV L3 50 3 9288e 03eV L shell effective flourescence yields 0 0670574 0 075048 0 064 PWBA ECPSSR El MeV DIRECT X RAY DIRECT X RAY 2 00e 01 6 7470e 01 4 5098e 00 2 4797et 01 1 6567e 00 L1 shell 1 0717e 01 3 9654e 01 4 4448e 00 1 6446e 01 L2 shell 1 4386e 01 1 0535e 00 5 0754e 00 3 7902e 01 L3 shell 4 2367e 01 3 0597e 00 1 527 7e 01 1 1132e 00 2 50e 01 1 2388e 02 8 2856e 00 5 6438e 01 3 7734e 00 L1 shell 1 3471e 01 4 9842e 01 7 0870e 00 2 6222e 01 L2 shell 2 8627et 01 2 0096e 00 1 2640e 01 8 9990e 01 L3 shell 8 1780e 01 5 7776e 00 3 6711e 01 2 6112e 00 3 00e 01 1 9737e 02 1 3210e 01 1 0302e 02 6 8920e 00 L1 shell 1 5062e 01 5 5728e 01 9 1581e 00 3 3885e 01 L2 shell 4 8115e 01 3 2939e 00 2 4521e 01 1 6950e 00 L3 shell 1 3420e 02 9 3584e 00 6 9339e 01 4 8581e 00 TOTAL NUMBER OF RUNS 1 L shell Gauss Legendre Quadrature Number 50 Nov 5 2002 9 22 36 M1 1 00797a u Zl1 1 H M2 118 69a u Z2 50 Sn L shell effective flourescence yields 0 0670574 0 075048 0 064 PWBA ECPSSR El MeV DIRECT X RAY DIRECT X RAY 2 00e 01 6 7470e 0
5. revised 5 19 11 A SHORT USER S MANUAL FOR ISICS Ref Zhigqiang Liu and Sam Cipolla Computer Physics Communications 97 1996 315 S Cipolla Computer Physics Communications 176 2007 157 S Cipolla Nucl Instr amp Meth Phys B 261 2007 142 S Cipolla Nucl Instr amp Meth Phys B 266 2008 3495 S Cipolla Computer Physics Communications 179 2008 616 S Cipolla Computer Physics Communications 180 2009 1716 S Cipolla Computer Physics Communications in press 2011 1 About the program The name of the program ISICS stands for Inner Shell Ionization Cross Sections It is a computer program written in C that does the calculation of K L and M Shell ionization and x ray production cross sections due to direct ionization of each sub shell of the target atom Electron capture is not considered in this version The executable file ISICS11 EXE was compiled using an early version ca 1993 of the bcc compiler 2 How to use it If you simply want to run the program using the built in databases then from the ISICSO8 directory click on Isicsll exe and proceed to follow th be accomplished using th you want to make certain and or output file then isicsll Or isicsll h e menus see section 4 This can also e RUN option from START in Windows If changes type in like creating your own input the command You will have a screen
6. 1 4 5098e 00 2 4797e 01 1 6567e 00 2 50e 01 1 2388e 02 8 2856e 00 5 6438e 01 3 7734e 00 3 00e 01 1 9737e 02 1 3210e 01 1 0302e 02 6 8920e 00 TOTAL NUMBER OF RUNS 1
7. 5 rel mass correction e_sr E m c modified S_C Cs 1422 gs hs Z205 binding polar correction B q os U v Zz Zs tettere Med CE Ch Coulomb deflection correction g Js Binding energy parameter h Ne Polarization parameter d Z Z Mv half distance of closest approach junk 2NdQsGs Zs 1 Zs parameter used in C E theta reduced binding energy first listing OCs second listing eta reduced ion energy Ns first listing NsMs s Gs second listing hsR NSR k k Z2 137 Hartree Slater scaling of hydrogenic wave fctns sc_UA Us Z1 Z2 Us Z2 United Atom value of Gs Rfactor 1 0 0 07 cxOx 2 v8 z2 Relativistic proj velocity factor for K shell vi Proj velocity non rel 1 ve 137 036 Proj velocity rel E in MeV M in amu 931 5M 6 Using Menu Options Most of the Menu options are self explanatory The others are explained below United Atom Approx Y N This entails the option of calculating ECPSSR cross sections that have the binding energy correction adjusted to extrapolate to the united atom UA limit as the projectile energy approaches zero ref Yu Y C et al J Phys B 30 1997 5791 As amp decreases if s gt s UA then s s UA hsR scaling for the K shell Y N The K shell cross sections which stem from non relativistic wave functions used in ECPSSR are scaled to to the values of Chen and Cras
8. emann who used Dirac Hartree Slater relativistic wave functions The relativity correction R in ECPSSR is not used here mi 1 It is denoted in the output table as ECPSShsR Reference lLapicki G X Ray Spectrom 34 2005 269 R option for the K shell Y N This option is used to effect a relativistic treatment of the projectile It is denoted in the output table as R preceding the ECPSSR labeling RECPSSR This option replaces the Use Relativistic proj velocity Y N in earlier versions of ISICS Reference lLapicki G J Phys B 41 2008 115201 and private communication It is easy to select various combinations of the above options OUTPUT EXMPLE using the hsR and UA options also with show calculational detail option for the K shell for 300 keV i e ENERGY RANGE END ENERGY 300 ENERGY STEP 1 protons on Sn K shell Gauss Legendre Quadrature Number 50 Aug 8 2006 10 34 35 M1 1 00797a u Z1 1 H M2 118 69a u Z2 50 Sn K shell binding energy U 50 2 9200e 04eV K shell effective flourescence yield is 0 862 PWBA ECPSShsR UA E1 Mev DIRECT X RAY DIRECT X RAY n 50 eta 0 0048582 theta 0 86886 f 1 78e 08 n 50 eta 0 0048582 theta 0 90727 f 1 2108e 08 vl 3 46414e 00 d 2 28689e 03 q 3 09767e 02 e s 1 60443e 01 s_c 1 04439e 00 g 9 58431le 01 h 2 36257e 07 z 9 47365e 01 junk 2 51934e 00 m_r 1 00000e 00 theta 0 868855 eta 0 00485822 e sr 1 53649e 01 unmodified
9. on for K shell Uses Relativistic Proj vel Y N N United Atom Approx Y N N hsR scaling for K shell Y N N Specify your own parameters Y N N Show calculation detail Y N N Have C omplete or B rief printout Y N C Have a printout for this calculation Y N Y Use the batch file or not Y N N START RUNNING THE PROGRAM Y N Y F1 to quit at this moment A USAGE will display Simply use the arrow keys to move from one field to the other in the menu and type your selection at the cursor position When you finish with one field of selection hit the return key or the arrow keys Selecting Y es to the START RUNNING THE PROGRAM will immediately start the calculation with whatever initial parameters you have set up in the main menu To quit a calculation in the middle of processing hit Ctrl Break and wait for the program to respond The program will respond to Ctrl Break at the time it is doing output to the screen 5 Program parameters given for Computational Detail menu option What follows is cross listing of ECPSSR parameters as they are displayed on the screen when the Show Computational Detail option is chosen and as they are normally represented in the ECPSSR formulism if there is no difference then the parameter is not listed below ISICS ECPSSR Identity Z2 Z2s target effective charge e s Es reduced proj velocity mr mi E
10. selecting the Oxxx option The file nam should follow the option O immediately without a space a or A This option allows you to start running the program automatically without giving the main menu options s or S When you want to interactively change parameters such as sub shell binding energy atomic mass etc you can choose this option You will be asked to change the data or not before it starts to use the data This option can also be accessed through the main menu using Specify your own parameters Y N 4 Main menu The first screen seen upon execution is ISICS2011 Inner Shell Ionization Cross Section Program for K L and M shells using Gauss Legendre quadrature Physics Department Creighton University Zhiqiang Liu and Sam Cipolla 1991 2011 Includes UA R and hsR options Press any key to continue After pressing any key you will have the main menu similar to the one below the initial parameters are entered from the XCSC DAT file NUMBER OF POINT IN GAUSS LEGENDRE QUADRATURE 50 PROJECTILE ATOMIC NUMBER Z1 or element symbol 2 He TARGET ATOMIC NUMBER Z2 or element symbol 79 Au PROJECTILE ENERGY UNIT Y keV N eV Y ENERGY RANGE keV 1000 END ENERGY keV 1000 ENERGY STEP keV 10 Calculate K shell Y N Y Calculate L shell Y N Y Calculate M shell Y N Y R opti
11. shell 1 yes calculate M shell 0 no Run it yes 1 for the first execution of the program this option is forced to be NO in order to go to the main menu to choose special options including BATCH if several projectile target calculations are set up to run number of points for gauss legendre quadrature 50 projectile atomic number 2 target atomic number 79 projectile energy unit 1 keV start energy 10000 keV end energy 10000 keV energy step 10 calculate K shell 1 yes calculate L shell 1 yes calculate M shell 0 no Run it yes 1 at this point the program will keep running this is the end of the file Don t add more numbers or characters The text in the file is neglected when the program starts reading in the data The above file could be simplified as the following if you sequence the data well 050 2 79 1 1000 1000 10 1101 050 2 79 1 10000 10000 10 1101 It is important in this format to the fill in all three digit spaces for the first entry gauss legendre number of points In the main menu see section 4 you have an option to stop the batch file O option The calculation result is automatically written to a default file named result by appending the latest result to the end of the file You can redirect the output to a different file instead of result by
12. tron ionization energies are in the file energy dat The atomic masses are in mass dat The K and L shell fluorescence yields are in fluore dat The M shell fluorescence yields and Coster Kronig factors are in mck dat and msh el ck dat respectively For occasional changes of atomic parameters you can instead use the menu option specify your own parameters see below F or I option In order to facilitate the computation ISICS supports batch running When you want to do many calculations for different atoms or different energy ranges you can specify different calculations in an ASCII file by using any kind of text editor When the program starts running ISICS searches for a batch data file and reads in the separate jobs one by one and accomplishes the computations sequentially The default data file is xcsc dat You can have your own batch file with a different name To tell the program to read your batch file instead of the default you have to select Fxxx or Ixxx option The file nam should follow the option F or I immediately no space is allowed Sample data files are included below number of points for gauss legendre quadrature 50 projectile atomic number 2 target atomic number 79 projectile energy unit 1 keV start energy 1000 keV end energy 1000 keV energy step 10 calculate K shell 1 yes calculate L
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