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
