9-Use_herman3_program_3d_4s.png |
From https://folk.uib.no/AMOS/Hartree/H-S-Prog.html
Modify the in18 file below
file in18 from the fortran3.zip - See Note from
2010.10.14
==== note empty lines - the following is first line ================ data18x Z= 18 ( in18x file output to data18x ) 0,0.001,0.00001,441,1,40,0,0,0,0 320 1.00000 .99171 .98318 .97448 .96567 .95680 .94789 .93899 .93012 .92129 .91254 .89528 .87840 .86196 .84597 .83042 .81531 .80061 .78631 .77239 .75883 .73273 .70790 .68429 .66187 .64062 .62053 .60155 .58361 .56663 .55051 .52049 .49296 .46751 .44388 .42191 .40148 .38252 .36492 .34861 .33350 .30650 .28323 .26306 .24541 .22983 .21594 .20346 .19216 .18188 .17252 .15627 .14302 .13249 .12426 .11780 .11262 .10829 .10448 .10104 .09782 .09188 .08645 .08100 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 18, 5, 0, 0 100, 2, -150.0 200, 2, -15.0 210, 6, -5.3 300, 2, -0.7 310, 6, -0.3 -1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
to describe the situation in K - potassium Z=19.
Make 2 files, run 2 calculations
Check that 4s
is more bound than 3d
See Note from
2010.10.14 for the code description
To keep the output, run as
./herman3 < in18 > in18_output.txt
or
herman3.exe < in18 > in18_output.txt
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