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

[陶鹏]

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



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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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