Dear Axel, Here follows the 1D charge plots for both Sr-O and La-O. Sr and La occupy the same site. I've tried using gaussian smearing and nothing changes.
Regards, Von ============================================ Dr. Von Braun Nascimento Pos-doc Research Associate Dept of Physics and Astronomy University of Tennessee & Materials Science and Technology Division Oak Ridge National Laboratory ============================================ -----Original Message----- From: Axel Kohlmeyer [mailto:akohl...@cmm.chem.upenn.edu] Sent: Monday, February 26, 2007 10:35 AM To: Von Braun Nascimento Cc: pw_forum at pwscf.org Subject: Re: [Pw_forum] Negative charge ! On Mon, 26 Feb 2007, Von Braun Nascimento wrote: VN> Dear all, VN> VN> I am trying to generate some charge plots for a prototype bulk La/Sr VN> manganite. VN> The 1-D charge plot along Sr-O atoms is negative close to the Sr VN> core, although it does not happen along La-O atoms. I've checked PW VN> forum archives and there is a comment about increasing the number of VN> k points or the cut-off energy. I've increased both (see attached VN> input files) and nothing has changed so far. Why do this negative VN> charge problem is present only close to Sr ? hmmm, you don't say how negative. perhaps it is due to the pseudopotential? [akohlmey at zero 038-Sr-gpw-nsp-campos]$ grep nega Sr_ps.out most negative density at mesh point 498 at 0.29698 au with value -0.00135 most negative density at mesh point 499 at 0.30206 au with value -0.00116 most negative density at mesh point 481 at 0.22262 au with value -0.00101 most negative density at mesh point 495 at 0.28226 au with value -0.00384 axel. VN> Thanks in advance. VN> VN> Regards, Von VN> VN> VN> VN> ==================================================================== VN> ======== VN> ========= VN> PWSCF input file : VN> VN> &control VN> calculation='scf' VN> restart_mode='from_scratch', VN> pseudo_dir = '/home/von/Mang-DFT/BULK/', VN> outdir='/home/von/Mang-DFT/BULK/tmp/' VN> prefix='Mang-scf' VN> tstress = .true. VN> tprnfor = .true. VN> / VN> &system VN> ibrav = 6, celldm(1) = 7.323629, celldm(3)= 5.199886,nat= 24, ntyp= 4, VN> ecutwfc = 30.0, ecutrho = 300.0 VN> occupations='smearing', smearing='methfessel-paxton', VN> degauss=0.02 / &electrons VN> diagonalization='david' VN> conv_thr = 1.0e-8 VN> mixing_beta = 0.7 VN> / VN> ATOMIC_SPECIES VN> O 15.9994 O.pbe-van_ak.UPF VN> Mn 54.938045 Mn.pbe-sp-van.UPF VN> La 138.90547 La.pbe-nsp-van.UPF VN> Sr 87.62 Sr.pbe-nsp-van.UPF VN> ATOMIC_POSITIONS VN> O 0.50000 0.50000 0.00000 VN> La 0.00000 0.00000 0.06947 VN> Mn 0.50000 0.50000 0.51723 VN> O 0.50000 0.00000 0.52373 VN> O 0.00000 0.50000 0.52373 VN> O 0.50000 0.50000 1.01850 VN> La 0.00000 0.00000 1.01850 VN> Mn 0.50000 0.50000 1.51977 VN> O 0.50000 0.00000 1.51327 VN> O 0.00000 0.50000 1.51327 VN> O 0.50000 0.50000 2.03700 VN> La 0.00000 0.00000 1.96753 VN> O 0.00000 0.00000 2.59994 VN> Sr 0.50000 0.50000 2.66941 VN> Mn 0.00000 0.00000 3.11718 VN> O 0.50000 0.00000 3.12368 VN> O 0.00000 0.50000 3.12368 VN> O 0.00000 0.00000 3.61844 VN> Sr 0.50000 0.50000 3.61844 VN> Mn 0.00000 0.00000 4.11971 VN> O 0.50000 0.00000 4.11321 VN> O 0.00000 0.50000 4.11321 VN> O 0.00000 0.00000 4.63695 VN> Sr 0.50000 0.50000 4.56748 VN> K_POINTS (automatic) VN> 13 13 13 0 0 0 VN> VN> ==================================================================== VN> ======= VN> PP input file : VN> VN> &inputpp VN> prefix = 'Mang-scf' VN> outdir = '/home/von/Mang-DFT/BULK/tmp/' VN> filplot = 'Mangcharge' VN> plot_num= 0 VN> / VN> &plot VN> nfile = 1 VN> filepp(1) = 'Mangcharge' VN> weight(1) = 1.0 VN> iflag = 1 VN> output_format = 0 VN> fileout = 'Sr-Oplane.dat' VN> e1(1) = 0.00000, e1(2) =-0.50000, e1(3) = -0.45426, VN> x0(1) = 0.50000, x0(2)= 0.50000, x0(3) = 4.56748, VN> nx= 100 VN> / VN> VN> ============================================ VN> VN> Dr. Von Braun Nascimento VN> VN> Pos-doc Research Associate VN> VN> Dept of Physics and Astronomy VN> University of Tennessee VN> & VN> Materials Science and Technology Division VN> Oak Ridge National Laboratory VN> VN> ============================================ VN> VN> _______________________________________________ VN> Pw_forum mailing list VN> Pw_forum at pwscf.org VN> http://www.democritos.it/mailman/listinfo/pw_forum VN> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- A non-text attachment was scrubbed... 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