Hi,Sushil,
I can generate the pseudopotential without errors,but when I use the *.psf file
to run a calculation ,it comes the errors!
So how to deal with it.
Best!
2010-04-27
Guangping Zhang
发件人: "Sushil Auluck" <saul...@iitk.ac.in>
发送时间: 2010-04-27 09:57
主 题: Re: [*] [SIESTA-L] About generating the psedopotential of a ion
收件人: siesta-l@uam.es
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
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...............................................:saul...@gmail.com
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