[QE-users] O_ad(O-adsorption) is not binding at bridge position on Pt-surface
Venkataramana Imandi
venkataramana.imandi at gmail.com
Tue Apr 10 12:20:36 CEST 2018
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.imandi at 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.imandi at 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
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