hi, try running the atom code in serial mode. s.auluck > Dear siesta users, > Now I want to calculate a system includes some kind of ions.So I must to > generate a correspond ion psedopotentials. > For example,using ATOM code in siesta package, > I generate Cl atom using: > --------------- > pg Cl > tm2 2.0 > n=Cl c=pb > 0.0 0.0 0.0 0.0 0.0 0.0 > 3 4 > 3 0 2.00 0.00 > 3 1 5.00 0.00 > 3 2 0.00 0.00 > 4 3 0.00 0.00 > 1.66 1.70 1.88 1.88 0.00 0.0 > > #23456789012345678901234567890123456789012345678901234567890 > -------------- > Now I want to generate Cl-,so I using: > --------------------- > pg Cl > tm2 2.0 > n=Cl c=pb > 0.0 0.0 0.0 0.0 0.0 0.0 > 3 4 > 3 0 2.00 0.00 > 3 1 6.00 0.00 > 3 2 0.00 0.00 > 4 3 0.00 0.00 > 1.66 1.70 1.88 1.88 0.00 0.0 > > #23456789012345678901234567890123456789012345678901234567890 > --------------------- > Just add one electron to the 3p channel. > Am I right? > Is it need to refix the Rc for each channel? > But when I use the Cl- pseudopotential in the calculation of a system > which just includes a Cl-,(I add the option NetCharge -1 in the .fdf) > there ara errors: > -------------------- > reinit: > ----------------------------------------------------------------------- > reinit: System Name: Cl- > reinit: > ----------------------------------------------------------------------- > reinit: System Label: Cl- > reinit: > ----------------------------------------------------------------------- > initatom: Reading input for the pseudopotentials and atomic orbitals > ---------- > Species number: 1 Label: Cl- Atomic number: 17 > Ground state valence configuration: 3s02 3p05 > Reading pseudopotential information in formatted form from Cl-.psf > Valence configuration for pseudopotential generation: > 3s( 2.00) rc: 1.66 > 3p( 6.00) rc: 1.70 > 3d( 0.00) rc: 1.88 > 4f( 0.00) rc: 1.88 > For Cl-, standard SIESTA heuristics set lmxkb to 3 > (one more than the basis l, including polarization orbitals). > Use PS.lmax or PS.KBprojectors blocks to override. > <basis_specs> > =============================================================================== > Cl- Z= 17 Mass= 35.450 Charge= 0.17977+309 > Lmxo=1 Lmxkb=3 BasisType=split Semic=F > L=0 Nsemic=0 Cnfigmx=3 > n=1 nzeta=2 polorb=0 > splnorm: 0.15000 > vcte: 0.0000 > rinn: 0.0000 > rcs: 0.0000 0.0000 > lambdas: 1.0000 1.0000 > L=1 Nsemic=0 Cnfigmx=3 > n=1 nzeta=2 polorb=1 > splnorm: 0.15000 > vcte: 0.0000 > rinn: 0.0000 > rcs: 0.0000 0.0000 > lambdas: 1.0000 1.0000 > ------------------------------------------------------------------------------- > L=0 Nkbl=1 erefs: 0.17977+309 > L=1 Nkbl=1 erefs: 0.17977+309 > L=2 Nkbl=1 erefs: 0.17977+309 > L=3 Nkbl=1 erefs: 0.17977+309 > =============================================================================== > </basis_specs> > atom: Called for Cl- (Z = 17) > read_vps: Pseudopotential generation method: > read_vps: ATM3 Troullier-Martins > Total valence charge: 8.00000 > atom: Pseudopotential generated from an ionic configuration > atom: with net charge-1.00 > xc_check: Exchange-correlation functional: > xc_check: Ceperley-Alder > xc_check: WARNING: Pseudopotential generated with GGA Perdew, Burke & > Ernzerhof 1996 functional > V l=0 = -2*Zval/r beyond r=117.5408 > V l=1 = -2*Zval/r beyond r=117.5408 > V l=2 = -2*Zval/r beyond r=117.5408 > V l=3 = -2*Zval/r beyond r=117.5408 > All V_l potentials equal beyond r= 1.8528 > This should be close to max(r_c) in ps generation > All pots = -2*Zval/r beyond r=117.5408 > Using large-core scheme for Vlocal > atom: Estimated core radius 117.54079 > atom: Including non-local core corrections could be a good idea > atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 117.54079 > comlocal: WARNING It might be a good idea to increase > comlocal: WARNING parameter ntbmax (in file atmparams.f) > comlocal: WARNING to at least ntbmax = 2353 > atom: Maximum radius for r*vlocal+2*Zval: 0.00000 > EGOFV: ERROR: Too many iterations. Stopping. > Z= 7. L= 0 NNODE= 2 E= 0.02304 DE= 0.09751 > ERROR STOP from Node: 0 > ERROR STOP from Node: 0 > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode 1. > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > -------------------------------------------------------------------------- > > Who can tell me how can I realize my idea? > Thanks in advance! > 2010-04-26 > > > > Guangping Zhang
....................................................................... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:[email protected] ...............................................:[email protected] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ....................................................................... ~
