Test calculation

If the installation is completed normally, move to the directory 'work', and then you can perform the program, adpack, using an input file, C.inp as follows:

     % adpack C.inp
   

The test input file, C.inp, is for performing the SCF calculation of a carbon atom. The calculation is performed in only several seconds by a 2.4 GHz Xeon machine, although it is dependent on a computer. When the calculation is completed normally, three files (C0.alog, C0.ao, and C0.aden) are output to the directory, 'work'. C0.alog is the log file of the calculation which includes the contents of an input file, the convergence history in SCF steps, and the total energy decomposed to the contributions. A part of the file, C0.alog, is shown below. It is found that the convergence is achieved by 12 SCF steps for the eigenvalues energy of a Kohn-Sham equation, Eeigen, and the norm of the difference between the input and output densities.

  ***************************************************
      SCF history in all electrons calculations      
  ***************************************************

   SCF=   1  Eeigen=-31.1432610521402 (Hartree)  NormRD=  9.7504824337909
   SCF=   2  Eeigen=-31.2507824481920 (Hartree)  NormRD=  9.6908568790503
   SCF=   3  Eeigen=-29.2904374089900 (Hartree)  NormRD=  6.4223342805654
   SCF=   4  Eeigen=-24.3586103571626 (Hartree)  NormRD=  1.3490158536346
   SCF=   5  Eeigen=-21.9965036829842 (Hartree)  NormRD=  0.1523028186916
   SCF=   6  Eeigen=-21.5002109590127 (Hartree)  NormRD=  0.0119067469939
   SCF=   7  Eeigen=-21.3467192266812 (Hartree)  NormRD=  0.0005718475963
   SCF=   8  Eeigen=-21.3045977061498 (Hartree)  NormRD=  0.0000175378857
   SCF=   9  Eeigen=-21.2984619045622 (Hartree)  NormRD=  0.0000005376916
   SCF=  10  Eeigen=-21.2965170176425 (Hartree)  NormRD=  0.0000000125540
   SCF=  11  Eeigen=-21.2966277103150 (Hartree)  NormRD=  0.0000000012975
   SCF=  12  Eeigen=-21.2964361910017 (Hartree)  NormRD=  0.0000000000864

The eigenvalues and the total energy, Etot, are also output in C0.alog.

  ***************************************************
   Eigenvalues (Hartree) in all electrons calculations
  ***************************************************
 
   n=  1  l=  0        -9.9479219357833
   n=  2  l=  0        -0.5009865574917
   n=  2  l=  1        -0.1993096022259

  ***************************************************
    Energies (Hartree) in all electrons calculations 
  ***************************************************

   Eeigen =      -21.2964361910017
   Ekin   =       37.1873926464442
   EHart  =       17.6249339614759
   Exc    =       -4.7271002754349
   Eec    =      -87.5097256776491
   Etot   = Ekin + EHart + Exc + Eec
   Etot   =      -37.4244993451638

Figure: (a) Electoron density of a carbon atom, (b) Radial wave functions of a carbon atom

The electron density $\rho(r)$ as a function of radius is output in a file, C0.aden. Figure 1(a) shows electron density of a carbon atom stored in C0.aden. In the file, C0.aden, the first, second, third columns mean log(r), r, and the electron density in all a.u., respectively. The order of data is also similar in the other files. The radial wave functions, shown in Fig. 1(b), are output in a file, C0.ao, in which they are listed in order of log (r), r, and the radial wave functions of l=0 for n=1. For n=2 or subsequent ones, radial wave functions are stored in the same order as that for n=0. However, note that the ingredients are output up to l=n-1 as follows:

 n=1
 log(r), r, l=0
 ............... 
 n=2
 log(r), r, l=0, l=1
 .................... 
 n=3
 log(r), r, l=0, l=1, l=2
 .........................