Thanks Neeti,
I used 'pg' instead of 'pe' following your opinion.
However I got the same error messages following:
========================
s Z= 16 Mass= 32.070 Charge= 0.0000
Lmxo=1 Lmxkb=1 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000
lambdas: 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for S (Z = 16)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Valence configuration (pseudopotential and basis set
generation):
3s( 2.00) rc: 1.50
3p( 6.00) rc: 1.50
Total valence charge: 8.00000
atom: Pseudopotential generated from an ionic configuration
atom: with net charge-2.00
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r=118.7963
V l=1 = -2*Zval/r beyond r=118.7963
All V_l potentials equal beyond r= 1.4767
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=118.7963
Using large-core scheme for Vlocal
atom: Estimated core radius 118.79627
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 118.79627
CHOVERLP: THE NUMBER OF INTEGRATION POINTS MUST BE INCREASED
chovrlap: rmx,rmax = 237.792532 32.169909
Stopping Program
=================================
Is there any possiblities that siesta has a problem with S?
Other atoms are OK, but only sulfur has a problem.
Sincerely, Min.
-------------------------------Sig.-----------
Dept. of Chemistry, POSTECH
Min Seung Kyu
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