Correct input format for fac.Config function

[drdingpeng]

Hi,

I have successfully compiled the pfac python library and got a trial test on the fac.OptimizeRadial function. To test it, I used the demo python code fe17_ionization.py in the subdirectory '/fac-master/demo/ionization/', but modified it in order to calculate the bound state of Fe. The modified code is listed below:

---

import sys
import pfac.fac
pfac.fac.SetAtom('Fe')
pfac.fac.Config('1s2 2s2 2p6 3s2 3p6 4s2 3d6', group='Febound')
pfac.fac.ConfigEnergy(0)
pfac.fac.OptimizeRadial(['Febound'])

When I run this python script, a error message was generated, saying 'Max iteration before finding correct nodes in RadialBound a: 0 0 197 3 2 -7.55769e-154 Error occured in RadialSolver, -2 3 2 -3.479E-01'. This seems to be the error message in the subroutine of orbital.c found in the subdirectory of '/faclib/'.

But if I change the config string from '1s2 2s2 2p6 3s2 3p6 4s2 3d6' to any orbital configurations that have orbital numbers smaller than 26 (e.g. '1s2 2s2 2p6 3s2 3p6 4s2 3d5'), the script shown above can be successfully executed.

So my question is if there is anything wrong with my input of config string. The manual has described the correct input format for fac.Config, but it is still not clear to me as I think I input the orbital configuration of bound state of Fe correctly (i.e. 1s2 2s2 2p6 3s2 3p6 4s2 3d6).

Thanks in advance for any suggestions!

[mfgu]

the input is ok. are you using the latest version? I cannot reproduce this.