Dear Ari, I misunderstood your message. I ask you whether you got stable O_ad position at a bridge site.
With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. On Tue, Apr 10, 2018 at 3:50 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > Dear Ari, > > What shall i do now. The wrong in the input file coordinates or system > description. > Can you give more hints. Even increasing system size (present 24 atoms to > 48 Pt atoms), the results remain same. > > With best regards > Venkataramana Imandi > Postdoctoral fellow > IIT Madras, India. > > > On Tue, Apr 10, 2018 at 3:08 PM, Venkataramana Imandi < > venkataramana.ima...@gmail.com> wrote: > >> 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 < >> venkataramana.ima...@gmail.com> 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 >> > > > > -- > venkataramana > -- venkataramana
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