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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