Dear all,<br><br>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.<br><br>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<br>
<br>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. <font color="#888888">Paolo Giannozzi (Democritos and University of Udine, Italy)</font>
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?<br>
<br>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.<br>
<br>&CONTROL <div id=":z3" class="ArwC7c ckChnd"> <br> title = 'anatase 101 Pt1_3' , <br>
calculation = 'relax' , <br><div class="Ih2E3d">
restart_mode = 'from_scratch' , <br> outdir = '/tmp/' , <br> wfcdir = '/tmp/' , <br>
pseudo_dir = '/home/vega/espresso-4.0/pseudo/' , <br></div> prefix = 'anatase 101 Pt1_3' , <br><div class="Ih2E3d"> disk_io = 'none' , <br>
nstep = 1000 , <br> / <br> &SYSTEM <br>
ibrav = 8, <br> celldm(1) =19.6144,<br> celldm(2) = 1.0955,<br> celldm(3) = 1.7218,<br>
</div> nat = 73, <br>
ntyp = 3, <br> nosym = .true. , <br> ecutwfc = 30,<br>
ecutrho = 300,<br> / <br> &ELECTRONS <br>
<br> / <br> &IONS <br>
ion_dynamics = 'bfgs' , <br> / <br>ATOMIC_SPECIES <br>
Ti 47.86700 Ti.pw91-sp-van_ak.UPF <br> O 15.99940 O.pw91-van_ak.UPF <br><div class="Ih2E3d"> Pt 195.09000 Pt.pw91-n-van.UPF <br>
ATOMIC_POSITIONS crystal <br></div>Ti 0.45574 0.08471 0.04088 0 0 0<br>Ti 0.58876 0.08481 0.24889 1 1 1<br>Ti 0.95575 0.25138 0.04088 0 0 0<br>Ti 0.08876 0.25148 0.24889 1 1 1<br>
Ti 0.23909 0.25138 0.09024 0 0 0<br>Ti 0.36002 0.25140 0.28435 1 1 1<br>Ti 0.73908 0.08471 0.09024 0 0 0<br>Ti 0.86002 0.08473 0.28435 1 1 1<br>
O 0.63518 0.08471 0.00000 0 0 0<br>
O 0.77165 0.08470 0.19890 1 1 1<br>O 0.13518 0.25138 0.00000 0 0 0<br>O 0.27165 0.25137 0.19890 1 1 1<br>O 0.41852 0.25138 0.04936 0 0 0<br>
O 0.55009 0.25139 0.24981 1 1 1<br>
O 0.91852 0.08471 0.04936 0 0 0<br>O 0.05009 0.08472 0.24980 1 1 1<br>O 0.55965 0.08471 0.13112 0 0 0<br>O 0.70209 0.08473 0.32993 1 1 1<br>
O 0.05965 0.25138 0.13112 0 0 0<br>
O 0.20208 0.25139 0.32993 1 1 1<br>O 0.77631 0.25138 0.08176 0 0 0<br>O 0.91188 0.25139 0.29614 1 1 1<br>O 0.27631 0.08471 0.08176 0 0 0<br>
O 0.41187 0.08472 0.29614 1 1 1<br>
Ti 0.45574 0.41804 0.04088 0 0 0<br>Ti 0.58876 0.41814 0.24889 1 1 1<br>Ti 0.95575 0.58471 0.04088 0 0 0<br>Ti 0.08876 0.58481 0.24889 1 1 1<br>
Ti 0.23909 0.58471 0.09024 0 0 0<br>
Ti 0.36002 0.58473 0.28435 1 1 1<br>Ti 0.73908 0.41804 0.09024 0 0 0<br>Ti 0.86002 0.41806 0.28435 1 1 1<br>O 0.63518 0.41804 0.00000 0 0 0<br>
O 0.77165 0.41804 0.19890 1 1 1<br>
O 0.13518 0.58471 0.00000 0 0 0 <br>O 0.27165 0.58470 0.19890 1 1 1<br>O 0.41852 0.58471 0.04936 0 0 0<br>O 0.55009 0.58472 0.24981 1 1 1<br>
O 0.91852 0.41804 0.04936 0 0 0<br>O 0.05009 0.41805 0.24981 1 1 1<br>O 0.55965 0.41804 0.13112 0 0 0<br>O 0.70208 0.41806 0.32993 1 1 1<br>
O 0.05965 0.58471 0.13112 0 0 0<br>
O 0.20208 0.58473 0.32993 1 1 1<br>O 0.77631 0.58471 0.08176 0 0 0<br>O 0.91188 0.58472 0.29614 1 1 1<br>O 0.27631 0.41804 0.08176 0 0 0<br>
O 0.41187 0.41806 0.29614 1 1 1<br>
Ti 0.45574 0.75138 0.04088 0 0 0<br>Ti 0.58876 0.75148 0.24889 1 1 1<br>Ti 0.95575 0.91804 0.04088 0 0 0<br>Ti 0.08876 0.91814 0.24889 1 1 1<br>
Ti 0.23909 0.91804 0.09024 0 0 0<br>
Ti 0.36002 0.91806 0.28435 1 1 1<br>Ti 0.73908 0.75138 0.09024 0 0 0<br>Ti 0.86002 0.75140 0.28435 1 1 1<br>O 0.63518 0.75138 0.00000 0 0 0<br>
O 0.77165 0.75137 0.19890 1 1 1<br>
O 0.13518 0.91804 0.00000 0 0 0<br>O 0.27165 0.91804 0.19890 1 1 1<br>O 0.41852 0.91804 0.04936 0 0 0<br>O 0.55009 0.91805 0.24981 1 1 1<br>
O 0.91852 0.75138 0.04936 0 0 0<br>
O 0.05009 0.75138 0.24981 1 1 1<br>O 0.55965 0.75138 0.13112 0 0 0<br>O 0.70208 0.75139 0.32993 1 1 1<br>O 0.05965 0.91804 0.13112 0 0 0<br>
O 0.20208 0.91806 0.32993 1 1 1<br>
O 0.77631 0.91804 0.08176 0 0 0<br>O 0.91188 0.91806 0.29614 1 1 1<br>O 0.27631 0.75138 0.08176 0 0 0<br>O 0.41187 0.75139 0.29614 1 1 1 <br>
Pt 0.58876 0.41814 0.41980 1 1 1<br>K_POINTS gamma <br><br>thanks for reading<br><br>vega</div>