How did you evaluate energy of a CO molecule? -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Tue, Jul 6, 2010 at 4:45 PM, Janesko, Benjamin <b.janesko at tcu.edu> wrote: >> On Jun 25, 2010, at 19:34 , Janesko, Benjamin wrote: >> >> > Everything looks reasonable in XCrysDen >> >> and what is the C-Au or O-Au distance? it seems to me that the CO >> molecule is very far away from the gold surface. If so, it is normal to >> find very small binding energies >> >> P. >> --- >> Paolo Giannozzi, Dept of Physics, University of Udine > > I've rerun from a different starting geometry, and it only partially solved > the problem. The optimum C-Au distance is now 2.24 Angstrom, and the new > CO-Au(111) adsorption energy is -0.003978 Rydberg = -0.055 eV. Again, this is > much smaller than the PBE CO/Au adsorption energy -0.26 eV from Quantum > Espresso calculations reported in PRB 77, 085414 (2008). I've done some > potential energy surface scans with rigid CO and Au groups, and haven't seen > anything helpful. I've attached my CO/Au(111) input file below. Any further > explanations of how my calculations differ from the above reference would be > appreciated. Thanks again. > > ?- BGJ > > &control > ? ?calculation='relax' > ? ?prefix='coau5-3x3-fcc3', > ? ?pseudo_dir = '/home/bjanesko2/espresso/pseudo//', > ? ?outdir='/tmp/espresso/' > ?/ > ?&system > ? ?ibrav=4, > ? ?celldm(1)=9.439624066, > ? ?celldm(3)=8.0, > ? ?nat=17, > ? ?ntyp=3, > ? ?ecutwfc = 40.0, > ? ?ecutrho = 250.0, > ? ?occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01 > ?/ > ?&electrons > ? ?conv_thr=0.0000001 > ?/ > ?&ions > ? ion_dynamics='bfgs', > ? path_thr=0.03 > ?/ > ATOMIC_SPECIES > ?Au ?196.966 ?Au.pbe-nd-van.UPF > ?C ? 12.0107 ?C-pbe-van_ak.UPF > ?O ? 15.9994 ?O-pbe-van_ak.UPF > ATOMIC_POSITIONS alat > Au ? ? ?0.000000 ? ? ? ?0.000000 ? ? ? ?4.000000 ?1 1 1 > Au ? ? ?0.500000 ? ? ? ?0.288675 ? ? ? ?4.000000 ?1 1 1 > Au ? ? ?1.000000 ? ? ? ?0.577350 ? ? ? ?4.000000 ?1 1 1 > Au ? ? ?0.333333 ? ? ? ?0.000000 ? ? ? ?3.528595 ?1 1 1 > Au ? ? ?0.833333 ? ? ? ?0.288675 ? ? ? ?3.528595 ?1 1 1 > Au ? ? ?1.333333 ? ? ? ?0.577350 ? ? ? ?3.528595 ?1 1 1 > Au ? ? ?0.666667 ? ? ? ?0.000000 ? ? ? ?3.057191 ?0 0 0 > Au ? ? ?1.166667 ? ? ? ?0.288675 ? ? ? ?3.057191 ?0 0 0 > Au ? ? ?1.666667 ? ? ? ?0.577350 ? ? ? ?3.057191 ?0 0 0 > Au ? ? ?1.000000 ? ? ? ?0.000000 ? ? ? ?2.585786 ?0 0 0 > Au ? ? ?1.500000 ? ? ? ?0.288675 ? ? ? ?2.585786 ?0 0 0 > Au ? ? ?2.000000 ? ? ? ?0.577350 ? ? ? ?2.585786 ?0 0 0 > Au ? ? ?1.333333 ? ? ? ?0.000000 ? ? ? ?2.114382 ?0 0 0 > Au ? ? ?1.833333 ? ? ? ?0.288675 ? ? ? ?2.114382 ?0 0 0 > Au ? ? ?2.333333 ? ? ? ?0.577350 ? ? ? ?2.114382 ?0 0 0 > C ? ? ? ?0.333333333 ? 0.000000000 ? 4.317809266452 1 1 1 > O ? ? ? ?0.333333333 ? 0.000000000 ? 4.546726732327 1 1 1 > K_POINTS automatic > 8 8 1 0 0 0 > > > > =================== > Benjamin G. Janesko > Assistant Professor > Department of Chemistry > Texas Christian University > Office: SWR 428 > http://personal.tcu.edu/bjanesko/ > b.janesko at tcu.edu > Phone: 1-817-257-6202 > Fax: 1-817-257-5851 (attn:janesko) > ****************** > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
