Using same configurations with different grouping leads difference in energy levels

[pritivish]

Hello All,

I was doing structure calculation for W8+,
I have used same configuration but group them differently,

FAC1
Closed('1s 2s 2p 3s 3p 3d 4s 4p 4d')
Config('5s2 4f14 5p4', group = 'n2')
Config('5s2 4f13 5p5', group = 'n3')
Config('5s2 4f12 5p6', group = 'n4')
Config('5s1 4f14 5p5', group = 'n5')
Config('5s1 4f13 5p6', group = 'n6')
Config('4f14 5p6', group = 'n7')
Config('5s2 4f14 5p3 5[d,f]', group = 'n8')
Config('5s2 4f13 5p4 5[d,f]', group = 'n9')
Config('5s2 4f12 5p5 5[d,f]', group = 'n10')
Config('5s2 4f11 5p6 5[d,f]', group = 'n11')
Config('5s1 4f14 5p4 5[d,f]', group = 'n12')
Config('5s1 4f13 5p5 5[d,f]', group = 'n13')
Config('5s1 4f12 5p6 5[d,f]', group = 'n14')

FAC2
Closed('1s 2s 2p 3s 3p 3d 4s 4p 4d')
Config('5s2 4f14 5p4', group = 'n2')
Config('5s2 4f13 5p5', group = 'n3')
Config('5s2 4f12 5p6', group = 'n4')
Config('5s1 4f14 5p5', group = 'n5')
Config('5s1 4f13 5p6', group = 'n6')
Config('4f14 5p6', group = 'n7')
Config('5s2 4f14 5p3 5[d,f]', group = 'n8')
Config('5s2 4f13 5p4 5[d,f]', group = 'n8')
Config('5s2 4f12 5p5 5[d,f]', group = 'n8')
Config('5s2 4f11 5p6 5[d,f]', group = 'n8')
Config('5s1 4f14 5p4 5[d,f]', group = 'n8')
Config('5s1 4f13 5p5 5[d,f]', group = 'n8')
Config('5s1 4f12 5p6 5[d,f]', group = 'n8')

Level energy from both FAC1 and FAC2 are diffrent,
However

1. orbital wavefunctions (4f, 5s, 5p, 5d) in both the FAC1 and FAC2 calculations are same as we have used same (n2, n3) group for optimization of radial potential.

2. The function call fac.ConfigEnergy(0) before the fac.OptimizeRadial() and fac.ConfigEnergy(1) after the fac.OptimizeRadial() are there to make some empirical energy corrections to the configurations not included in the OptimizeRadial() function. May be here grouping differenly can lead to some differences in the final level energies.

But my quistion is that, using various configuration in same group changes the potential or how exacly it leads to correction in level energy.

As mentioned in the manual,
"The first call ConfigEnergy(0) will make individual optimization to all configuration groups. The average energy of
each configuration group with these indivudually optimized potential is then calculated and stored. The
second call to ConfigEnergy(1) will then recalculate the average energy of configuration groups under
the potential taking into account all configuration groups."

From where I can check the optimized potential for ConfigEnergy(0) and ConfigEnergy(1). because GetPotential() is printing 21 coloums which I am not able to understand. I have attached the GetPotential() output file ["pot.res"]
pot.xlsx

Please help!

Priti