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 / [email protected] / 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
<[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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