Dear Achintya,
so, you want to simulate the layer sliding in SnSe in a phospherene-like
structure.
And you get a barrier height of 1.25 eV. Does this make sense? I don't know.
Maybe should ask this specific question if you want to know the answer.
Maybe
you can find some published data on this kind of transition? Maybe your
colleagues can help. The input looks ok. Only suggestion I have: use
climbing
image NEB which usually gives better transition states.
Regards
Thomas
On 7/1/19 1:37 PM, Achintya Kumar wrote:
Dear Thomas
My input and output files are attached
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode='from_scratch'
string_method='neb',
ds=2.D0,
opt_scheme="broyden",
num_of_images=15,
nstep_path = 60,
k_max=0.3D0,
k_min=0.20D0,
path_thr=0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix="snse"
outdir="./outdir",
pseudo_dir="/cad/QE/pseudopotentials/upf_files",
/
&SYSTEM
ibrav= 0,
celldm(1)=1.889725989,
nat= 4,
ntyp= 2,
ecutwfc= 40.0D0,
ecutrho= 200.0D0,
occupations= "fixed",
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.5D0,
/
&IONS
/
ATOMIC_SPECIES
Sn 118.71 Sn.pbe-dn-kjpaw_psl.0.2.UPF
Se 78.960 Se.pbe-n-kjpaw_psl.0.2.UPF
CELL_PARAMETERS (alat= 1.88972599)
4.393133495 0.000000000 0.000000000
0.000000000 4.245162285 0.000000000
0.000000000 0.000000000 25.000000000
K_POINTS automatic
14 14 1 0 0 0
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
Sn -0.27090369 0.000000000 11.151283650
Se 0.27090369 0.000000000 13.851931775
Sn -2.467470438 2.122581143 13.848716350
Se 2.467470438 2.122581143 11.148068225
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS angstrom
Sn 0.000000000 0.000000000 11.151283650
Se 0.000000000 0.000000000 13.851931775
Sn 2.196566748 2.122581143 13.848716350
Se 2.196566748 2.122581143 11.148068225
LAST_IMAGE
ATOMIC_POSITIONS angstrom
Sn 0.27090369 0.000000000 11.151283650
Se -0.27090369 0.000000000 13.851931775
Sn 2.467470438 2.122581143 13.848716350
Se -2.467470438 2.122581143 11.148068225
END_POSITIONS
END_ENGINE_INPUT
END
#############################################################
activation energy (->) = 1.251588 eV
activation energy (<-) = 1.251588 eV
image energy (eV) error (eV/A) frozen
1 -17182.1943011 0.998235 T
2 -17182.4628221 0.079139 F
3 -17181.6722586 0.069784 F
4 -17181.2913646 0.124247 F
5 -17181.0750253 0.130701 F
6 -17181.2203018 0.125583 F
7 -17182.2031417 0.146372 F
8 -17182.0989949 0.080510 F
9 -17181.3352176 0.093461 F
10 -17180.9427134 0.045147 F
11 -17181.0428918 0.172851 F
12 -17181.6282545 0.148683 F
13 -17181.7506510 0.946514 F
14 -17182.4631851 0.193101 F
15 -17182.1943013 0.997393 T
path length = 32.289 bohr
inter-image distance = 2.306 bohr
---------------------------------------------------------------------------
neb: reached the maximum number of steps
NEB : 9h37m CPU 10h36m WALL
This run was terminated on: 22:39:42 14Jun2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
On Mon, Jul 1, 2019 at 4:58 PM Thomas Brumme
<thomas.bru...@uni-leipzig.de <mailto:thomas.bru...@uni-leipzig.de>>
wrote:
Dear Achintya,
without any info on how you made your NEB calculation, which
system using this or that
parameter, we cannot judge if it is correct or not. If you don't
want to or can't provide these
informations, then you need to discuss this with some locals. Your
supervisor?
In general, if you want to know if an NEB makes sense you need to
have an idea of the
potential energy surface and look at the final path...
Thomas
On 7/1/19 12:02 PM, Achintya Kumar wrote:
Dear Thomas
How can I make sure that my neb calculation is correct or not.
On Mon, Jul 1, 2019 at 3:29 PM Achintya Kumar
<kumar.achinty...@gmail.com <mailto:kumar.achinty...@gmail.com>>
wrote:
Dear Thomas
I have done the same thing by splitting my path in two
separate paths, but I was just interested to know whether it
is possible or not to fix an intermediate images.
Thanks for your answer.
On Mon, Jul 1, 2019 at 1:55 PM Thomas Brumme
<thomas.bru...@uni-leipzig.de
<mailto:thomas.bru...@uni-leipzig.de>> wrote:
Dear Achintya,
I think that fixing an intermediate image is not possible
as this makes no sense.
If an image is fixed, it is also an end point of an
elastic band... So, if you just
split your path in two separate paths you can fix this
"intermediate" image.
Cheerio
Thomas
On 7/1/19 8:19 AM, Achintya Kumar wrote:
Hello
How can I kept frozen intermediate images in NEB
calculation?
--
=========================
Achintya Priydarshi
Research Scholar
IIT Kanpur.
===========================
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
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<mailto:users@lists.quantum-espresso.org>
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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email:thomas.bru...@uni-leipzig.de
<mailto:thomas.bru...@uni-leipzig.de>
--
=========================
Achintya Priydarshi
Research Scholar
IIT Kanpur.
===========================
--
=========================
Achintya Priydarshi
Research Scholar
IIT Kanpur.
===========================
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email:thomas.bru...@uni-leipzig.de <mailto:thomas.bru...@uni-leipzig.de>
--
=========================
Achintya Priydarshi
Research Scholar
IIT Kanpur.
===========================
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: thomas.bru...@uni-leipzig.de
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
