[Pw_forum] atomic energy levels in pseudopotential generation

[Maosheng Miao]

Dear Prof. Giannozzi,

I figured out the difference. I used configuration of [Kr]4d^8 5s^1 for Rh. and the sample file is [Kr]4d^7 5s^2. 

I think the ground state of Rh atom is [Kr]4d^8 5s^1. But for generation they should both work. 

Thanks a lot for your help.

Best regards,
Maosheng

On Nov 9, 2010, at 8:33 AM, Paolo Giannozzi wrote:

> Maosheng Miao wrote:
> 
>> comparing Rh and Ir orbital energies, I found:
>> Rh: 5s -0.316 Ry  4d: -0.4366 Ry
>> Ir: 6s -0.4653 Ry 5d: -0.5253 Ry
>> I think the unit is in Ry. Am I right?
> 
> the units are explicitly printed out.
> Rh:
> 
>      n l     nl                  e(Ry)          e(Ha)          e(eV)
>      1 0     1S 1( 2.00)     -1693.6034      -846.8017    -23042.6466
>      2 0     2S 1( 2.00)      -245.7815      -122.8908     -3344.0274
>      2 1     2P 1( 6.00)      -220.2944      -110.1472     -2997.2583
>      3 0     3S 1( 2.00)       -44.1540       -22.0770      -600.7458
>      3 1     3P 1( 6.00)       -35.7754       -17.8877      -486.7489
>      4 0     4S 1( 2.00)        -6.3286        -3.1643       -86.1056
>      4 1     4P 1( 6.00)        -3.9598        -1.9799       -53.8752
>      3 2     3D 1(10.00)       -22.3817       -11.1908      -304.5179
>      4 2     4D 1( 7.00)        -0.6379        -0.3190        -8.6797
>      5 0     5S 1( 2.00)        -0.3909        -0.1954        -5.3184
>      5 1     5P 1( 0.00)        -0.0969        -0.0484        -1.3179
> 
> Ir:
>      n l     nl                  e(Ry)          e(Ha)          e(eV)
>      1 0     1S 1( 2.00)     -5596.0964     -2798.0482    -76138.7642
>      2 0     2S 1( 2.00)      -978.9319      -489.4659    -13319.0456
>      2 1     2P 1( 6.00)      -850.3234      -425.1617    -11569.2380
>      3 0     3S 1( 2.00)      -228.9657      -114.4829     -3115.2374
>      3 1     3P 1( 6.00)      -191.3672       -95.6836     -2603.6837
>      4 0     4S 1( 2.00)       -48.8466       -24.4233      -664.5923
>      4 1     4P 1( 6.00)       -36.5182       -18.2591      -496.8555
>      3 2     3D 1(10.00)      -150.0207       -75.0103     -2041.1353
>      5 0     5S 1( 2.00)        -7.2018        -3.6009       -97.9857
>      5 1     5P 1( 6.00)        -4.0203        -2.0101       -54.6985
>      4 2     4D 1(10.00)       -21.3872       -10.6936      -290.9871
>      4 3     4F 1(14.00)        -4.5710        -2.2855       -62.1917
>      5 2     5D 1( 7.00)        -0.5253        -0.2627        -7.1474
>      6 0     6S 1( 2.00)        -0.4653        -0.2327        -6.3312
>      6 1     6P 1( 0.00)        -0.0894        -0.0447        -1.2158
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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