[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?

[Nicola Marzari]

It might be that LDA doesn't bind many anions (a failure of lda).

Not sure what the solution could be - maybe only a small filling on the 
last electron?

Of course, the neutral atom should give a pseudo reasonably good to 
describe also the anion, if it weren't the case that the energy of the 
last electron in the anion in lda is much higher that it should be (and
in most cases not bound).

			nicola


On 05/04/2012 10:26, 陶鹏 wrote:
> Dear all,
>
> I am generating pseudopotential these days and happening to meet lots of unexpected problems. One of which is, when I run the all-electronic calculation on anions, the error of "errors in KS equations" appears. But when I run the program on cations, it works well. I just want to do some tests on those electronic configurations after pseudo generation. Could anyone help me, thanks.
>
> Here are the input file:
>   &input
>          iswitch=1,
>          atom='C',
>          config="[He] 2s2 2p3 3d0"
>          dft='LDA'
>   /
>
> Output file:
>       Message from routine scf:
>       errors in KS equations
>       --------------------------- All-electron run ----------------------------
>
>       atomic number is  6.00
>       dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
>       mesh =1675 r(mesh) =  99.50825 xmin = -7.00 dx = 0.00800
>       1 Ry =  13.60569193 eV
>
>       n l     nl                  e(Ry)          e(Ha)          e(eV)
>       1 0     1S 1( 2.00)       -18.6214        -9.3107      -253.3569
>       2 0     2S 1( 2.00)        -0.0513        -0.0256        -0.6977
>       2 1     2P 1( 3.00)         0.0000         0.0000         0.0000
>       3 2     3D 1( 0.00)        -0.0522        -0.0261        -0.7099
>
> As you can see, the energy of 2P is 0.
>
> Best wishes,
>
> Plato Tao
>
>
>
> --
> -------------------------------------------------------------------
> PH.D. candidate Peng Tao
> Magnetism and Magnetic Materials Division
> National Laboratory for Material Science
> Institute of Metal Research, Chinese Academy of Sciences
> Phone  +86-024-83978751
> -------------------------------------------------------------------
>
>
>
>
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL