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

[陶鹏]

Thank you for your suggestion!
This is the PBE result:

     Message from routine scf:
     warning: convergence not achieved
     --------------------------- All-electron run ----------------------------

     atomic number is  6.00
     dft =PBE   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)       -19.5752        -9.7876      -266.3335
     2 0     2S 1( 2.00)        -0.4269        -0.2135        -5.8089
     2 1     2P 1( 3.00)         0.0000         0.0000         0.0000
     3 2     3D 1( 0.00)        -0.0519        -0.0260        -0.7064


And I did the PW91 run:

     Message from routine scf:
     warning: convergence not achieved
     --------------------------- All-electron run ----------------------------
                                                                        

     atomic number is  6.00
     dft =PW91   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)       -19.5225        -9.7613      -265.6172
     2 0     2S 1( 2.00)        -0.3682        -0.1841        -5.0099
     2 1     2P 1( 3.00)         0.0000         0.0000         0.0000
     3 2     3D 1( 0.00)        -0.0522        -0.0261        -0.7100


The error turns to warning, but the problem is not solved.

> 
> 
> 
> 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



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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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