Hi Min,
The input file that you are using to generate
pseudopotential for S contains the keyword 'pe' which
implies that you are using core corrections. In this case,
the last number in the last line is read as the core radii
which is supposedly '0.00' in your case. The second to last
number which is also '0.00' in this case, is arbitrarily
set to 1.0 if core corrections are to be used. You will
have to enter the core radii by hand while generating
pseudopotentials in the input file. If you want to avoid
core corrections, use the keyword 'pg' instead.
Hope this helps,
Neeti
--On Wednesday, August 03, 2005 2:21 AM +0900 Min Seung Kyu
<[EMAIL PROTECTED]> wrote:
Dear SIESTA users,
I generated a pseudopotential for S like following
=====================
# 2345678901234567890123456789012345
pe S Pseudopotential
tm2
S car
0.0 0.0 0.0
3 3
3 0 2.00 0.00
3 1 6.00 0.00
3 2 0.00 0.00
1.50 1.50 1.50 0.00 0.00
# 2345678901234567890123456789012345678901234567890
======================
And I runned siesta program using this peudopotential.
However I got this ERROR message in atom.f procedure:
======================
atom: Called for S (Z = 16)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic
atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this
calculation
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
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
atom: Pseudopotential generated from an ionic
configuration
atom: with net charge-2.00
comcore: Pseudo-core radius Rcore= 0.000000
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: 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
=====================
I don't know why I got such a large r value, r=118.7963,
which should be a few number.
Does anyone tell me why?
Sincerely, Min.
-------------------------------Sig.-----------
Dept. of Chemistry, POSTECH
Min Seung Kyu
----------------------------------------------
