[Pw_forum] something about Pt.pw91-n-van.UPF
vega lew
quantumdft at gmail.com
Tue Feb 10 06:35:52 CET 2009
Dear all,
thank you very much for all the comments and hints to my question. I just
return from winter vacation. sorry for such a late responding to this mail.
actually, my real question is not just limited to total (free) energy of Pt.
This is a part of study for Pt atoms on titania surface, for example,
anatase (101), as reported in J. Phys. Chem. B 2006, 110, 7463. I think the
system is not metallic, but semiconductive system
When I want to calculated the binding energy between the surface and the Pt
atom, I need to have three total (free) energies, E(Pt), E(surf.),
E(relaxed)(Pt @ surf.). Mr. Paolo Giannozzi (Democritos and University of
Udine, Italy) used to tell me that 'all energies should be calculated with
the same cell, cutoff, k-points, at the equilibrium geometry of the
respective system...'. So the E(Pt), E(surf.), E(relaxed)(Pt @ surf.) should
use the same parameters during the calculation. But there is some trouble
for me to calculate the E(Pt) using the same parameters as E(surf.),
E(relaxed)(Pt @ surf.). Do you think I should adjust the paremeter for
E(surf.), E(relaxed)(Pt @ surf.), which should be better for E(Pt)
calculation?
in order to make better understanding of my question, i'll show my input
file for E(Pt @ surf.). and the E(surf.) is calculated by just removing the
Pt atoms from the input file as well as related parameters, such as nat,
ntyp etc.
&CONTROL
title = 'anatase 101 Pt1_3'
,
calculation = 'relax'
,
restart_mode = 'from_scratch'
,
outdir = '/tmp/' ,
wfcdir = '/tmp/'
,
pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,
prefix = 'anatase 101 Pt1_3'
,
disk_io = 'none'
,
nstep = 1000
,
/
&SYSTEM
ibrav =
8,
celldm(1) =19.6144,
celldm(2) = 1.0955,
celldm(3) = 1.7218,
nat =
73,
ntyp =
3,
nosym = .true.
,
ecutwfc = 30,
ecutrho = 300,
/
&ELECTRONS
/
&IONS
ion_dynamics = 'bfgs'
,
/
ATOMIC_SPECIES
Ti 47.86700
Ti.pw91-sp-van_ak.UPF
O 15.99940 O.pw91-van_ak.UPF
Pt 195.09000
Pt.pw91-n-van.UPF
ATOMIC_POSITIONS crystal
Ti 0.45574 0.08471 0.04088 0 0 0
Ti 0.58876 0.08481 0.24889 1 1 1
Ti 0.95575 0.25138 0.04088 0 0 0
Ti 0.08876 0.25148 0.24889 1 1 1
Ti 0.23909 0.25138 0.09024 0 0 0
Ti 0.36002 0.25140 0.28435 1 1 1
Ti 0.73908 0.08471 0.09024 0 0 0
Ti 0.86002 0.08473 0.28435 1 1 1
O 0.63518 0.08471 0.00000 0 0 0
O 0.77165 0.08470 0.19890 1 1 1
O 0.13518 0.25138 0.00000 0 0 0
O 0.27165 0.25137 0.19890 1 1 1
O 0.41852 0.25138 0.04936 0 0 0
O 0.55009 0.25139 0.24981 1 1 1
O 0.91852 0.08471 0.04936 0 0 0
O 0.05009 0.08472 0.24980 1 1 1
O 0.55965 0.08471 0.13112 0 0 0
O 0.70209 0.08473 0.32993 1 1 1
O 0.05965 0.25138 0.13112 0 0 0
O 0.20208 0.25139 0.32993 1 1 1
O 0.77631 0.25138 0.08176 0 0 0
O 0.91188 0.25139 0.29614 1 1 1
O 0.27631 0.08471 0.08176 0 0 0
O 0.41187 0.08472 0.29614 1 1 1
Ti 0.45574 0.41804 0.04088 0 0 0
Ti 0.58876 0.41814 0.24889 1 1 1
Ti 0.95575 0.58471 0.04088 0 0 0
Ti 0.08876 0.58481 0.24889 1 1 1
Ti 0.23909 0.58471 0.09024 0 0 0
Ti 0.36002 0.58473 0.28435 1 1 1
Ti 0.73908 0.41804 0.09024 0 0 0
Ti 0.86002 0.41806 0.28435 1 1 1
O 0.63518 0.41804 0.00000 0 0 0
O 0.77165 0.41804 0.19890 1 1 1
O 0.13518 0.58471 0.00000 0 0 0
O 0.27165 0.58470 0.19890 1 1 1
O 0.41852 0.58471 0.04936 0 0 0
O 0.55009 0.58472 0.24981 1 1 1
O 0.91852 0.41804 0.04936 0 0 0
O 0.05009 0.41805 0.24981 1 1 1
O 0.55965 0.41804 0.13112 0 0 0
O 0.70208 0.41806 0.32993 1 1 1
O 0.05965 0.58471 0.13112 0 0 0
O 0.20208 0.58473 0.32993 1 1 1
O 0.77631 0.58471 0.08176 0 0 0
O 0.91188 0.58472 0.29614 1 1 1
O 0.27631 0.41804 0.08176 0 0 0
O 0.41187 0.41806 0.29614 1 1 1
Ti 0.45574 0.75138 0.04088 0 0 0
Ti 0.58876 0.75148 0.24889 1 1 1
Ti 0.95575 0.91804 0.04088 0 0 0
Ti 0.08876 0.91814 0.24889 1 1 1
Ti 0.23909 0.91804 0.09024 0 0 0
Ti 0.36002 0.91806 0.28435 1 1 1
Ti 0.73908 0.75138 0.09024 0 0 0
Ti 0.86002 0.75140 0.28435 1 1 1
O 0.63518 0.75138 0.00000 0 0 0
O 0.77165 0.75137 0.19890 1 1 1
O 0.13518 0.91804 0.00000 0 0 0
O 0.27165 0.91804 0.19890 1 1 1
O 0.41852 0.91804 0.04936 0 0 0
O 0.55009 0.91805 0.24981 1 1 1
O 0.91852 0.75138 0.04936 0 0 0
O 0.05009 0.75138 0.24981 1 1 1
O 0.55965 0.75138 0.13112 0 0 0
O 0.70208 0.75139 0.32993 1 1 1
O 0.05965 0.91804 0.13112 0 0 0
O 0.20208 0.91806 0.32993 1 1 1
O 0.77631 0.91804 0.08176 0 0 0
O 0.91188 0.91806 0.29614 1 1 1
O 0.27631 0.75138 0.08176 0 0 0
O 0.41187 0.75139 0.29614 1 1 1
Pt 0.58876 0.41814 0.41980 1 1 1
K_POINTS gamma
thanks for reading
vega
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