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, ?? 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 > > ------------------------------------------------------------------- > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > -- > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL -- ------------------------------------------------------------------- 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 -------------------------------------------------------------------