Dear Ari, Sorry, I didn't mention that I also tried by fixing coordinate of O_ad at a bridge position. It resulted the Pt atoms moving, in such way that O_ad becomes three-fold site(either fcc or hcp).
With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. On Tue, Apr 10, 2018 at 2:44 PM, Venkataramana Imandi < [email protected]> wrote: > > Dear QE community, > > I am a new user of Quantum espresso simulation package. I installed 6.2.1 > Quantum espresso in the Linux-X86_64-INTEL-MPI. I want to find out the > binding energy of O_ad at various sites(top,bridge,hcp and fcc) on > Pt-surface and Pt-Ni alloy surface. In the beginning, i have tried on > Pt-surface, and I got O_ad at top, hcp and fcc sites on Pt-surface, > however, i couldn't find O_ad at bridge position. > I have tried all possible ways of getting O_ad at the bridge > position(between Pt-Pt). None of them were given succussful results, and > the resulted O_ad comes to either fcc or hcp position. All possible ways: > using with and without spin-polarization, davidson diagonalization anc cg, > option (nosym = .TRUE. and .FALSE.), mixing mode(plain, local-TF and TF), > changing mixing-beta(0.2, 0.3 and 0.5), neutral, negative charge(-2) and > different simulation setup (present 24 atoms to 48 Pt atoms). The last > option, i used different pseudopotential(Pt.pw91-n-van.UPF and > O.pw91-van_ak.UPF), herein, i got error as follows (Error in > scalartorealdp Too few elements found). Now i stopped trials. > I ask you can anyone do calculation in your simulation setup with the > given input file, tell me the where the problem is. > > I really thanks to you in advance for any suggestions regarding this. > For information, i used VASP in the last year, therein, i obtained O_ad at > all sites on Pt-surface. > > &control > calculation='relax' > restart_mode='from_scratch', > pseudo_dir = '/home2/oth/ch18ipf01/pseudopotential2/', > prefix='pt' > tprnfor = .true., > nstep = 200 > / > &system > ibrav=0, > nat=25, > ntyp=2, > ! nspin = 2, > ! starting_magnetization(1)=0.7, > ecutwfc = 32.0, > ecutrho = 320.0, > occupations='smearing', > smearing='methfessel-paxton', > degauss=0.02 > ! tot_charge = -2, > nosym = .TRUE. > / > &electrons > diagonalization='cg' > conv_thr = 1.0e-6 > mixing_beta = 0.3 > electron_maxstep = 1000 > / > &ions > ion_dynamics='bfgs', > / > ATOMIC_SPECIES > Pt 195.084 Pt.pbe-nd-rrkjus.UPF > O 15.999 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS {angstrom} > O 3.45091550 1.17466050 13.69732100 1 1 1 > Pt 4.84778787 1.20016667 12.44963917 1 1 1 > Pt 3.46185858 3.60066659 12.44963917 1 1 1 > Pt 2.07592929 1.20016667 12.44963917 1 1 1 > Pt 0.69000000 3.60066659 12.44963917 1 1 1 > Pt 3.46185858 0.40000000 10.18642611 1 1 1 > Pt 4.84778787 2.80049996 10.18642611 1 1 1 > Pt 0.69000000 0.40000000 10.18642611 1 1 1 > Pt 2.07592929 2.80049996 10.18642611 1 1 1 > Pt 3.46185858 2.00033330 7.92321305 1 1 1 > Pt 4.84778787 4.40083326 7.92321305 1 1 1 > Pt 0.69000000 2.00033330 7.92321305 1 1 1 > Pt 2.07592929 4.40083326 7.92321305 1 1 1 > Pt 4.84778787 1.20016667 5.66000000 1 1 1 > Pt 3.46185858 3.60066659 5.66000000 1 1 1 > Pt 2.07592929 1.20016667 5.66000000 1 1 1 > Pt 0.69000000 3.60066659 5.66000000 1 1 1 > Pt 3.46185858 0.40000000 3.39678694 0 0 0 > Pt 4.84778787 2.80049996 3.39678694 0 0 0 > Pt 0.69000000 0.40000000 3.39678694 0 0 0 > Pt 2.07592929 2.80049996 3.39678694 0 0 0 > Pt 3.46185858 2.00033330 1.13357388 0 0 0 > Pt 4.84778787 4.40083326 1.13357388 0 0 0 > Pt 0.69000000 2.00033330 1.13357388 0 0 0 > Pt 2.07592929 4.40083326 1.13357388 0 0 0 > > K_POINTS {automatic} > 3 3 1 0 0 0 > CELL_PARAMETERS {angstrom} > 5.5437171600 0.0000000000 0.0000000000 > 0.0000000000 4.8009999000 0.0000000000 > 0.0000000000 0.0000000000 25.5792783300 > > > With best regards > Venkataramana Imandi > Postdoctoral fellow > IIT Madras, India. > > > > > > > -- venkataramana
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