Good day.
I have done a simulation once with PZT and now I am trying to do a structure like PbI3.
But on the PbI3, I encounter the following error in the output file:
"atom: Called for Pb (Z = 51)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 14.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
xc_check: WARNING: Pseudopotential generated with GGA PBEsol functional
V l=0 = -2Zval/r beyond r= 2.6334
V l=1 = -2Zval/r beyond r= 2.6665
V l=2 = -2Zval/r beyond r= 2.6334
V l=3 = -2Zval/r beyond r= 2.6334
All V_l potentials equal beyond r= 2.5365
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 6.747 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 15.377 Ry
atom: Maximum radius for 4pirrlocal-pseudopot. charge 3.09804
atom: Maximum radius for rvlocal+2Zval: 2.73401
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
KBgen: More than one KB projector for l= 2
KBgen: ghost states analysis will be not performed
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.874188 el= -0.874364 Ekb= 5.962945 kbcos= 0.285350
l= 1 rc= 2.946949 el= -0.255299 Ekb= 3.081192 kbcos= 0.275555
l= 2 rc= 2.700048 el= -1.560232 Ekb= -7.369894 kbcos= -0.745387
l= 2 rc= 2.946949 el= 0.002040 Ekb= -3.573785 kbcos= -0.176678
l= 3 rc= 2.984018 el= 0.003169 Ekb= -4.851745 kbcos= -0.016209
KBgen: Total number of Kleinman-Bylander projectors: 21
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: nodes
atom: basis set generated (by rescaling the valence charge)
atom: for a cation of charge 0.0683
NODES: Orbitals with angular momentum L= 0
NODES: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = -0.930283
kinetic = 0.568368
potential(screened) = -1.498650
potential(ionic) = -12.608618
izeta = 2
lambda = 1.000000
rc = 3.554706
energy = 3.071483
kinetic = 3.755213
potential(screened) = -0.683730
potential(ionic) = -12.621496
NODES: Orbitals with angular momentum L= 1
NODES: Basis orbitals for state 6p
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = -0.272504
kinetic = 0.661692
potential(screened) = -0.934196
potential(ionic) = -10.098956
izeta = 2
lambda = 1.000000
rc = 4.451646
energy = 2.202052
kinetic = 3.018351
potential(screened) = -0.816299
potential(ionic) = -11.209243
NODES: Orbitals with angular momentum L= 2
NODES: Basis orbitals for state 5d
izeta = 1
lambda = 1.000000
rc = 5.574905
energy = -1.641571
kinetic = 6.988643
potential(screened) = -8.630214
potential(ionic) = -23.641526
NODES: Basis orbitals for state 6d
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = 0.349841
kinetic = 1.368656
potential(screened) = -1.018815
potential(ionic) = -8.314322
NODES: Orbitals with angular momentum L= 3
NODES: Basis orbitals for state 5f
izeta = 1
lambda = 1.000000
rc = 6.009104
energy = 0.789924
kinetic = 1.632803
potential(screened) = -0.842879
potential(ionic) = -8.525772
atom: Total number of Sankey-type orbitals: 25
atm_pop: Valence configuration (for local Pseudopot. screening):
5d( 0.00)
Vna: chval, zval: 0.00000 3.00000
You might have an extra low-lying basis orbital
Total charge in occupied basis states different from valence charge
Stopping Program from Node: 0"
The PAO.basis is identical between the two previous mentioned calculations:
Pb 5 0.06833
n=6 0 2 E 7.21168 4.15132
6.45512 3.51651
1.00000 1.00000
n=6 1 2 E 123.44683 5.19406
6.45354 4.40993
1.00000 1.00000
n=5 2 1 E 11.46595 2.86572
5.48278
1.00000
n=6 2 1 E 7.43768 4.76779
6.49984
1.00000
n=5 3 1 E 1.66932 3.17057
5.91487
1.00000
The .psf( and basis block) are from the https://www.simuneatomistics.com/siesta-pro/siesta-pseudos-and-basis-database/
Any help and explanation on how to fix the error for my calculations?
Thank you