Dear list,
I am running the most simple calculation to obtain the lattice constant for
Pt. I am using the LDA pseudo from ABINIT, my calculation is spin unpolarized
for the time being.
I am getting the error shown as the title of this e-mail. The basis is the
standard DZP. I looked into the error and into anything related to the Pt
pseudo in the mailing list, but found nothing.
As a first step, I generated a couple of different pseudos on my own, but the
error persists. One thing I noticed is that no matter what pseudo I use the OUT
file from atm ends at 99 iterations. And I wonder if my pseudos are actually
converged or if I just hit the hardcoded itertion limit. I am thinking this
might have happened with the pseudo posted on the website too. It is strange
that I get exactly 99 iterations regardless of changes on my inp files.
Your help with this problem will be very appreciated. I can share more info
as needed.
Thank you!
-Salvador.
PS: Below, my siesta input file and the relevant output pointing to error.
bulk Pt
SystemLabel bPt
NumberofAtoms 1
NumberofSpecies 1
LatticeConstant 4.00 Ang
ElectronicTemperature 300 K
SolutionMethod Diagon
Diag.DivideAndConquer True
NumberofEigenStates 18
Diag.ParalleloverK False
%block ChemicalSpeciesLabel
1 78 Pt
%endblock ChemicalSpeciesLabel
%block LatticeVectors
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
%endblock LatticeVectors
AtomicCoordinatesFormat scaledcartesian
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.0000000000 0.0000000000 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
meshcutoff 200 Ry
#UseSaveData .true.
DM.UseSaveDM .true.
MaxSCFIterations 200000
spinpolarized .false.
#fixspin .true.
#totalspin 0.0
longOutput .true.
Writeforces .true.
WriteCoorXmol .true.
WriteEigenvalues .true.
WriteDM .true.
#ON.eta -4.5 eV
WriteMullikenPop 1
%block kgrid_Monkhorst_Pack
15 0 0 0.0
0 15 0 0.0
0 0 15 0.0
%endblock kgrid_Monkhorst_Pack
DM.MixingWeight 0.2
DM.NumberPulay 3
DM.Tolerance 0.00001
==================================================================================
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Pt Atomic number: 78
Ground state valence configuration: 5d10
Reading pseudopotential information in formatted form from Pt.psf
For Pt, 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>
===============================================================================
Pt Z= 78 Mass= 195.08 Charge= 0.0000
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=0
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 Pt (Z = 78)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
read_vps: Valence configuration (pseudopotential and basis set generation):
6s( 1.00) rc: 2.60
6p( 0.00) rc: 2.73
5d( 9.00) rc: 2.60
5f( 0.00) rc: 2.60
Total valence charge: 10.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.5365
V l=1 = -2*Zval/r beyond r= 2.6665
V l=2 = -2*Zval/r beyond r= 2.5365
V l=3 = -2*Zval/r beyond r= 2.5365
All V_l potentials equal beyond r= 2.6665
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.6665
VLOCAL1: 99.0% of the norm of Vloc inside 6.105 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 13.913 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.21646
atom: Maximum radius for r*vlocal+2*Zval: 2.83851
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.946978 el= -0.437525 Ekb= 4.169002 kbcos= 0.272921
l= 1 rc= 3.021582 el= -0.071929 Ekb= 2.512898 kbcos= 0.204206
l= 2 rc= 2.874217 el= -0.467630 Ekb= -4.736743 kbcos= -0.674713
l= 3 rc= 3.098075 el= 0.003352 Ekb= -1.540178 kbcos= -0.018403
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.451691
energy = -0.449376
kinetic = 4.580944
potential(screened) = -5.030320
potential(ionic) = -14.364657
izeta = 2
rmatch = 2.946978
splitnorm = 0.150000
energy = -0.165957
kinetic = 6.378710
potential(screened) = -6.544667
potential(ionic) = -16.637423
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
POLARIZATION: Iteration to find the polarization
orbital has failed !!!!!!!!!
Please try with a Rc no bigger than 0.000000000000000E+000 Bohr
Stopping Program from Node: 0
--
Salvador Barraza-Lopez
Postdoctoral Fellow
School of Physics
The Georgia Institute of Technology
Office N205
837 State Street Atlanta, Georgia 30332-0430 U.S.A
Tel: (404) 894-0892 Fax: (404) 894-9958
