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 2.4GHz 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 8 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=-21.1885511461333 (Hartree)  NormRD=  0.0004422982883
   SCF=   2  Eeigen=-21.3146245014854 (Hartree)  NormRD=  0.0000372735309
   SCF=   3  Eeigen=-21.3146503991147 (Hartree)  NormRD=  0.0000371982068
   SCF=   4  Eeigen=-21.3269108650127 (Hartree)  NormRD=  0.0000068648722
   SCF=   5  Eeigen=-21.3258235985358 (Hartree)  NormRD=  0.0000005715746
   SCF=   6  Eeigen=-21.3252551333262 (Hartree)  NormRD=  0.0000000284064
   SCF=   7  Eeigen=-21.3251704880886 (Hartree)  NormRD=  0.0000000011351
   SCF=   8  Eeigen=-21.3251315998899 (Hartree)  NormRD=  0.0000000000345

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

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

   n=  1  l=  0        -9.9608533995726
   n=  2  l=  0        -0.5021796354376
   n=  2  l=  1        -0.1995327649348


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

   Eeigen =      -21.3251315998899
   Ekin   =       37.1494460559714
   EHart  =       17.6374552935492
   Exc    =       -4.7289869324025
   Eec    =      -87.5230146517655
   Etot   = Ekin + EHart + Exc + Eec
   Etot   =      -37.4651002346473

Figure: (a) Electoron density of carbon atom, (b) Radial wave functions of 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 carbon atom stored in C0.aden. In the file, C0.aden, the first, second, third columns mean log(r), r, and the electron density, 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
 .........................