Salvador, > The pseudo is polarized (by leaving out two electrons on > the 4s channel, which the pseudo program can not generate if s channels > are already defined (the 3s channel). I think you meant ionized not polarized.
It is probably an innofensive bug, but make sure to plot those AE wave functions anyway. If I remembering my quantum mechanics correctly, you should have n - L - 1 radial nodes in the AE wave functions. The PS wave functions should be nodeless (obviously). Wanted to bring your attention to this GPL code for generating pseudopotentials: http://opium.sourceforge.net/ It *should* create SIESTA pseudopotential as well, but is not 100% tested. The user interface is easy and you can plot using xmgrace. On 10/16/07, Salvador Barraza-Lopez <[EMAIL PROTECTED]> wrote: > > Hi, > I am trying to build a pseudopotential file for Mn within GGA-PBE. I > have > seen Miguel Pruneda's input file which is defined to include 3s, 3p, 3d > and 4f channels. The pseudo is polarized (by leaving out two electrons on > the 4s channel, which the pseudo program can not generate if s channels > are already defined (the 3s channel). > > Here is one such sample pseudopotential generation file: > > pe Manganese > tm2 1.70 > n=Mn c=pbr > 0.0 0.0 0.0 0.0 0.0 0.0 > 3 4 > 3 0 1.00 1.00 > 3 1 4.00 2.00 > 3 2 5.00 0.00 > 4 3 0.00 0.00 > 1.00 1.00 1.00 1.00 0.00 0.3 > > > Looking at the OUT file after running atm, I have found > . > . > . > Mn pseudopotential generation: Troullier-Martins > > nl s eigenvalue rc cdrc delta > > Core radius ( 1.00) outside wfn extremum ( 0.74) > 1s 0.5 -7.606891 0.993545 0.708860 0.303294 > Core radius ( 1.00) outside wfn extremum ( 0.75) > 2p -0.5 -5.380748 0.993545 0.654840 1.634114 > Core radius ( 1.00) outside wfn extremum ( 0.76) > 2p 0.5 -5.287935 0.993545 0.645383 1.604942 > Core radius ( 1.00) outside wfn extremum ( 0.76) > 3d -0.5 -1.793633 0.993545 0.486873 3.054698 > Core radius ( 1.00) outside wfn extremum ( 0.76) > 3d 0.5 -1.784560 0.993545 0.484028 3.047217 > 4f -0.5 -0.277693 0.993545 0.000035 -2.589683 > 4f 0.5 -0.277690 0.993545 0.000035 -2.600246 > . > . > . > > I wonder why the n channel is running from 1 to 4 in those lines. All > the rest in the OUT file looks normal. Have anyone else seen this? I guess > it is just an innofensive bug in the program when it writes these > things to the OUT file, without repercusions for the > actual generated pseudos, but would like to be certain that is the case. > > Thank you in advance, > -Salvador > -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O)
