[Pw_forum] Problem with ld1.x

[elchatz at auth.gr]

Ok, I am closer to understanding the difference between projectors,  
unoccupied states and bound/unbound states.

So, I have tried different options and I can't seem to make a nodeless  
PS for the 3d state:

---------------------------------------------------------------
  Warning: n=3, l=2 expected 0 nodes, found 1
        Setting wfc to zero for this iteration
        (This warning will only be printed once per wavefunction)
---------------------------------------------------------------

And since I see in my output the energy and special extension  
'peculiarities' of the 3d state as in Paolo Giannozzi's tutorial:

----------------------------------------------------------------------------
s(1S/1S) =  1.000000  <r> =   0.0352  <r2> =    0.0017  r(max) =   0.0229
s(2S/2S) =  1.000000  <r> =   0.1539  <r2> =    0.0279  r(max) =   0.1303
s(2P/2P) =  1.000000  <r> =   0.1340  <r2> =    0.0220  r(max) =   0.1041
s(3S/3S) =  1.000000  <r> =   0.4297  <r2> =    0.2116  r(max) =   0.3819
s(3P/3P) =  1.000000  <r> =   0.4312  <r2> =    0.2165  r(max) =   0.3771
s(4S/4S) =  1.000000  <r> =   1.1027  <r2> =    1.3794  r(max) =   0.9874
s(4P/4P) =  1.000000  <r> =   1.2284  <r2> =    1.7316  r(max) =   1.0643
s(3D/3D) =  1.000000  <r> =   0.4155  <r2> =    0.2077  r(max) =   0.3206
s(4D/4D) =  1.000000  <r> =   1.7989  <r2> =    3.9209  r(max) =   1.3496
s(5S/5S) =  1.000000  <r> =   3.1133  <r2> =   10.9492  r(max) =   2.7178
s(5P/5P) =  1.000000  <r> =   3.8857  <r2> =   17.1277  r(max) =   3.3613

      1 0     1S 1( 2.00)     -1455.6680      -727.8340    -19805.3703
      2 0     2S 1( 2.00)      -206.2934      -103.1467     -2806.7649
      2 1     2P 1( 6.00)      -184.6412       -92.3206     -2512.1715
      3 0     3S 1( 2.00)       -35.6967       -17.8483      -485.6778
      3 1     3P 1( 6.00)       -28.6019       -14.3010      -389.1492
      4 0     4S 1( 2.00)        -5.4732        -2.7366       -74.4663
      4 1     4P 1( 6.00)        -3.5649        -1.7825       -48.5034
      3 2     3D 1(10.00)       -17.0205        -8.5102      -231.5751
      4 2     4D 1( 4.00)        -0.9536        -0.4768       -12.9742
      5 0     5S 1( 1.00)        -0.8298        -0.4149       -11.2899
      5 1     5P 1( 0.00)        -0.5082        -0.2541        -6.9150
-----------------------------------------------------------------------------

So, I was wondering how a multiple projector configuration would look  
like in the input file. Do you have any examples?


Regards,

Eleni




Quoting Lorenzo Paulatto <paulatz at gmail.com>:

> On 26/01/18 14:54, elchatz at auth.gr wrote:
>>
>> So, one final question: If I need to include an unoccupied 3d state in
>> the pseudo-orbitals list, even though I already have the Kr 3d10, does
>> that need to be mentioned explicitly in the all-electron list too?
>>
>
> No, but if you put an unoccupied 3d, when the ground state configuration
> has a 3d with 10 electrons, you're not going to get much further. If you
> want to specify an additional empty d orbital, it will have to be 4d,
> you'll have to specify it as "4d-1" in config (i.e. reserve the name 4d,
> but do not compute it) and like this is the pseudo configuration:
>
> 4D 3 2  0.00 nrg rcut rcutus
>
> Where rng is important (because there is no eigenvalue), and "3 2" means
> that this state, while called 4D, is going to be without nodes
>
> --
> Lorenzo Paulatto - Paris
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109