Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
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 >>> O15.999 O.pbe-rrkjus.UPF >>> >>> ATOMIC_POSITIONS {angstrom} >>> O 3.45091550 1.17466050 13.69732100 1 1 1 >>> Pt4.84778787 1.20016667 12.44963917 1 1 1 >>> Pt3.46185858 3.60066659 12.44963917 1 1 1 >>> Pt2.07592929 1.20016667 12.44963917 1 1 1 >>> Pt0.6900 3.60066659 12.44963917 1 1 1 >>> Pt3.46185858 0.4000 10.18642611 1 1 1 >>> Pt4.84778787 2.80049996 10.18642611 1 1 1 >>> Pt0.6900 0.4000 10.18642611 1 1 1 >>> Pt2.07592929 2.80049996 10.18642611 1 1 1 >>> Pt3.46185858 2.0000 7.92321305 1 1 1 >>> Pt4.84778787 4.40083326 7.92321305 1 1 1 >>> Pt0.6900 2.0000 7.92321305 1 1 1 >>> Pt2.07592929 4.40083326 7.92321305 1 1 1 >>> Pt4.84778787 1.20016667 5.6600 1 1 1 >>> Pt3.46185858 3.60066659 5.6600 1 1 1 >>> Pt2.07592929 1.20016667 5.6600 1 1 1 >>> Pt0.6900 3.60066659 5.6600 1 1 1 >>> Pt3.46185858 0.4000 3.39678694 0 0 0 >>> Pt4.84778787 2.80049996 3.39678694 0 0 0 >>> Pt0.6900 0.4000 3.39678694 0 0 0 >>> Pt2.07592929 2.80049996 3.39678694 0 0 0 >>> Pt3.46185858 2.0000 1.13357388 0 0 0 >>> Pt4.84778787 4.40083326
Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
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 >> O15.999 O.pbe-rrkjus.UPF >> >> ATOMIC_POSITIONS {angstrom} >> O 3.45091550 1.17466050 13.69732100 1 1 1 >> Pt4.84778787 1.20016667 12.44963917 1 1 1 >> Pt3.46185858 3.60066659 12.44963917 1 1 1 >> Pt2.07592929 1.20016667 12.44963917 1 1 1 >> Pt0.6900 3.60066659 12.44963917 1 1 1 >> Pt3.46185858 0.4000 10.18642611 1 1 1 >> Pt4.84778787 2.80049996 10.18642611 1 1 1 >> Pt0.6900 0.4000 10.18642611 1 1 1 >> Pt2.07592929 2.80049996 10.18642611 1 1 1 >> Pt3.46185858 2.0000 7.92321305 1 1 1 >> Pt4.84778787 4.40083326 7.92321305 1 1 1 >> Pt0.6900 2.0000 7.92321305 1 1 1 >> Pt2.07592929 4.40083326 7.92321305 1 1 1 >> Pt4.84778787 1.20016667 5.6600 1 1 1 >> Pt3.46185858 3.60066659 5.6600 1 1 1 >> Pt2.07592929 1.20016667 5.6600 1 1 1 >> Pt0.6900 3.60066659 5.6600 1 1 1 >> Pt3.46185858 0.4000 3.39678694 0 0 0 >> Pt4.84778787 2.80049996 3.39678694 0 0 0 >> Pt0.6900 0.4000 3.39678694 0 0 0 >> Pt2.07592929 2.80049996 3.39678694 0 0 0 >> Pt3.46185858 2.0000 1.13357388 0 0 0 >> Pt4.84778787 4.40083326 1.13357388 0 0 0 >> Pt0.6900 2.0000 1.13357388 0 0 0 >> Pt2.07592929 4.40083326 1.13357388 0 0 0 >> >> K_POINTS {automatic} >> 3 3 1 0 0 0 >> CELL_PARAMETERS {angstrom} >> 5.5437171600 0.00 0.00 >> 0.00 4.800000 0.00 >> 0.00 0.0025.5792783300 >> >> >> With best regards >>
Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
Dear Venkataramana Imandi, Since you have fixed the lowest layers of the substrate, it sounds quasi impossible that only few layers would have moved that much (the interaction between the layers should be larger than the corrugation of the potential energy surface of the oxygen). Of course the coverage is quite high (1/2), but still I am surprised... Otherwise, I do not see anything "obviously wrong" in your input now. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Tue, 10 Apr 2018, Venkataramana Imandi 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 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 0.6900 3.60066659 12.44963917 1 1 1 Pt 3.46185858 0.4000 10.18642611 1 1 1 Pt 4.84778787 2.80049996 10.18642611 1 1 1 Pt 0.6900 0.4000 10.18642611 1 1 1 Pt 2.07592929 2.80049996 10.18642611 1 1 1 Pt 3.46185858 2.0000 7.92321305 1 1 1 Pt 4.84778787 4.40083326 7.92321305 1 1 1 Pt 0.6900 2.0000 7.92321305 1 1 1 Pt 2.07592929 4.40083326 7.92321305 1 1 1 Pt 4.84778787 1.20016667 5.6600 1 1 1 Pt 3.46185858 3.60066659 5.6600 1 1 1 Pt 2.07592929 1.20016667 5.6600 1 1 1 Pt 0.6900 3.60066659 5.6600 1 1 1 Pt 3.46185858 0.4000 3.39678694 0 0 0 Pt 4.84778787 2.80049996 3.39678694 0 0 0 Pt 0.6900 0.4000 3.39678694 0 0 0 Pt 2.07592
Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
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 > O15.999 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS {angstrom} > O 3.45091550 1.17466050 13.69732100 1 1 1 > Pt4.84778787 1.20016667 12.44963917 1 1 1 > Pt3.46185858 3.60066659 12.44963917 1 1 1 > Pt2.07592929 1.20016667 12.44963917 1 1 1 > Pt0.6900 3.60066659 12.44963917 1 1 1 > Pt3.46185858 0.4000 10.18642611 1 1 1 > Pt4.84778787 2.80049996 10.18642611 1 1 1 > Pt0.6900 0.4000 10.18642611 1 1 1 > Pt2.07592929 2.80049996 10.18642611 1 1 1 > Pt3.46185858 2.0000 7.92321305 1 1 1 > Pt4.84778787 4.40083326 7.92321305 1 1 1 > Pt0.6900 2.0000 7.92321305 1 1 1 > Pt2.07592929 4.40083326 7.92321305 1 1 1 > Pt4.84778787 1.20016667 5.6600 1 1 1 > Pt3.46185858 3.60066659 5.6600 1 1 1 > Pt2.07592929 1.20016667 5.6600 1 1 1 > Pt0.6900 3.60066659 5.6600 1 1 1 > Pt3.46185858 0.4000 3.39678694 0 0 0 > Pt4.84778787 2.80049996 3.39678694 0 0 0 > Pt0.6900 0.4000 3.39678694 0 0 0 > Pt2.07592929 2.80049996 3.39678694 0 0 0 > Pt3.46185858 2.0000 1.13357388 0 0 0 > Pt4.84778787 4.40083326 1.13357388 0 0 0 > Pt0.6900 2.0000 1.13357388 0 0 0 > Pt2.07592929 4.40083326 1.13357388 0 0 0 > > K_POINTS {automatic} > 3 3 1 0 0 0 > CELL_PARAMETERS {angstrom} > 5.5437171600 0.00 0.00 > 0.00 4.800000 0.00 > 0.00 0.0025.5792783300 > > > With best regards > Venkataramana Imandi > Postdoctoral fellow > IIT Madras, India. > > > > > > > -- venkataramana ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
Dear Venkataramana Imandi, Possibly the bridge site is a saddle point but the symmetry is not perfect, so the symmetry constrain does not fix the atom from moving toward a lower-energy site. I would try arranging the surface so that for example the x axis is the reaction coordinate for diffusion from a three-fold site to the other three-fold site, and then fixing the value of that coordinate (well, I do not remember if the fixed coordinates in the input are for relative or Cartesian coordinates, but you could try fixing a Cartesian one). If the bridge would be, however, a in-principle fully symmetric coordinate it does not get fixed because the symmetries are not found. Greetings from Rüschlikon (ZH), apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Tue, 10 Apr 2018, Venkataramana Imandi 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 0.6900 3.60066659 12.44963917 1 1 1 Pt 3.46185858 0.4000 10.18642611 1 1 1 Pt 4.84778787 2.80049996 10.18642611 1 1 1 Pt 0.6900 0.4000 10.18642611 1 1 1 Pt 2.07592929 2.80049996 10.18642611 1 1 1 Pt 3.46185858 2.0000 7.92321305 1 1 1 Pt 4.84778787 4.40083326 7.92321305 1 1 1 Pt 0.6900 2.0000 7.92321305 1 1 1 Pt 2.07592929 4.40083326 7.92321305 1 1 1 Pt 4.84778787 1.20016667 5.6600 1 1 1 Pt 3.46185858 3.60066659 5.6600 1 1 1 Pt 2.07592929 1.20016667 5.6600 1 1 1 Pt 0.6900 3.60066659 5.6600 1 1 1 Pt 3.46185858 0.4000 3.39678694 0 0 0 Pt 4.84778787 2.80049996 3.39678694 0 0 0 Pt 0.6900 0.4000 3.39678694 0 0 0 Pt 2.07592929 2.80049996 3.39678694 0 0 0 Pt 3.46185858 2.0000 1.13357388 0 0 0 Pt 4.84778787 4.40083326 1.13357388 0 0 0 Pt 0.6900 2.0000 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 0.00 0.00 0.00 4.800000 0.00 0.00 0.00 25.5792783300 With bes
[QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
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 O15.999 O.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} O 3.45091550 1.17466050 13.69732100 1 1 1 Pt4.84778787 1.20016667 12.44963917 1 1 1 Pt3.46185858 3.60066659 12.44963917 1 1 1 Pt2.07592929 1.20016667 12.44963917 1 1 1 Pt0.6900 3.60066659 12.44963917 1 1 1 Pt3.46185858 0.4000 10.18642611 1 1 1 Pt4.84778787 2.80049996 10.18642611 1 1 1 Pt0.6900 0.4000 10.18642611 1 1 1 Pt2.07592929 2.80049996 10.18642611 1 1 1 Pt3.46185858 2.0000 7.92321305 1 1 1 Pt4.84778787 4.40083326 7.92321305 1 1 1 Pt0.6900 2.0000 7.92321305 1 1 1 Pt2.07592929 4.40083326 7.92321305 1 1 1 Pt4.84778787 1.20016667 5.6600 1 1 1 Pt3.46185858 3.60066659 5.6600 1 1 1 Pt2.07592929 1.20016667 5.6600 1 1 1 Pt0.6900 3.60066659 5.6600 1 1 1 Pt3.46185858 0.4000 3.39678694 0 0 0 Pt4.84778787 2.80049996 3.39678694 0 0 0 Pt0.6900 0.4000 3.39678694 0 0 0 Pt2.07592929 2.80049996 3.39678694 0 0 0 Pt3.46185858 2.0000 1.13357388 0 0 0 Pt4.84778787 4.40083326 1.13357388 0 0 0 Pt0.6900 2.0000 1.13357388 0 0 0 Pt2.07592929 4.40083326 1.13357388 0 0 0 K_POINTS {automatic} 3 3 1 0 0 0 CELL_PARAMETERS {angstrom} 5.5437171600 0.00 0.00 0.00 4.800000 0.00 0.00 0.0025.5792783300 With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users