Below, user input is indicated in red, automatic
output is indicated in black:
:>relatom
Input output file name
Pb
output record file name is:Pb.out
input title of calculation (using quotes)
'Neutral Pb -- relativistic calculation'
input 1 or 2 for rel or non-rel calc., respt.
1
relativistic calculation
Perdew-Wang correlation
input atomic no, ionic charge, & maximum l
82 0 3
input maximum nprin for each l = 0,1,..lmax
for l = 0
6
1.0 .0 .5 -6724.00000 2.00000
2.0 .0 .5 -1681.00000 2.00000
3.0 .0 .5 -747.11111 2.00000
4.0 .0 .5 -420.25000 2.00000
5.0 .0 .5 -268.96000 2.00000
6.0 .0 .5 -186.77778 2.00000
for l = 1
6
2.0 1.0 .5 -1681.00000 2.00000
2.0 1.0 1.5 -1681.00000 4.00000
3.0 1.0 .5 -747.11111 2.00000
3.0 1.0 1.5 -747.11111 4.00000
4.0 1.0 .5 -420.25000 2.00000
4.0 1.0 1.5 -420.25000 4.00000
5.0 1.0 .5 -268.96000 2.00000
5.0 1.0 1.5 -268.96000 4.00000
6.0 1.0 .5 -186.77778 2.00000
6.0 1.0 1.5 -186.77778 4.00000
for l = 2
5
3.0 2.0 1.5 -747.11111 4.00000
3.0 2.0 2.5 -747.11111 6.00000
4.0 2.0 1.5 -420.25000 4.00000
4.0 2.0 2.5 -420.25000 6.00000
5.0 2.0 1.5 -268.96000 4.00000
5.0 2.0 2.5 -268.96000 6.00000
for l = 3
4
4.0 3.0 2.5 -420.25000 6.00000
4.0 3.0 3.5 -420.25000 8.00000
number of orbitals = 24
default charge and actual charge -- 86.0000000000000000 82.0000000000000000
input nprin,l,j,occ for orbitals to be changed
input 0 0 0 0 to end
6 1 1.5 0
0 0 0 0
1.0 .0 .5 -6724.00000 2.00000
2.0 .0 .5 -1681.00000 2.00000
3.0 .0 .5 -747.11111 2.00000
4.0 .0 .5 -420.25000 2.00000
5.0 .0 .5 -268.96000 2.00000
6.0 .0 .5 -186.77778 2.00000
-----many intermediate lines-------------
1
Neutral Pb -- relativistic calculation
orbital n l j electrons eigenvalue
1s1_2 1.0 .0 .5 2.00000 -.6419376E+04
2s1_2 2.0 .0 .5 2.00000 -.1148417E+04
3s1_2 3.0 .0 .5 2.00000 -.2757401E+03
4s1_2 4.0 .0 .5 2.00000 -.6230300E+02
5s1_2 5.0 .0 .5 2.00000 -.1045211E+02
6s1_2 6.0 .0 .5 2.00000 -.8418731E+00
2p1_2 2.0 1.0 .5 2.00000 -.1103449E+04
2p3_2 2.0 1.0 1.5 4.00000 -.9447416E+03
3p1_2 3.0 1.0 .5 2.00000 -.2553582E+03
3p3_2 3.0 1.0 1.5 4.00000 -.2199074E+03
4p1_2 4.0 1.0 .5 2.00000 -.5346538E+02
4p3_2 4.0 1.0 1.5 4.00000 -.4476411E+02
5p1_2 5.0 1.0 .5 2.00000 -.7420513E+01
5p3_2 5.0 1.0 1.5 4.00000 -.5777809E+01
6p1_2 6.0 1.0 .5 2.00000 -.3099366E+00
6p3_2 6.0 1.0 1.5 .00000 -.2069364E+00
3d3_2 3.0 2.0 1.5 4.00000 -.1863158E+03
3d5_2 3.0 2.0 2.5 6.00000 -.1787274E+03
4d3_2 4.0 2.0 1.5 4.00000 -.3032904E+02
4d5_2 4.0 2.0 2.5 6.00000 -.2869652E+02
5d3_2 5.0 2.0 1.5 4.00000 -.1603619E+01
5d5_2 5.0 2.0 2.5 6.00000 -.1413680E+01
4f5_2 4.0 3.0 2.5 6.00000 -.9920530E+01
4f7_2 4.0 3.0 3.5 8.00000 -.9550870E+01
nuclear charge= 82.000000
integral of charge density= 82.000000
total energy = -41746.6949276600863
:>