[Pw_forum] (no subject)
Pallavi Bothra
pallavi.bothra43 at gmail.com
Fri Dec 27 11:33:53 CET 2013
Dear PWSCF users,
I am trying to find out activation energy
barrier using the following input file:
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 20,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 13,
k_max = 0.3D0,
k_min = 0.2D0,
path_thr = 0.1D0,
CI_scheme = "auto",
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
outdir = './temp' ,
pseudo_dir = '/lustre/home/pati/dibyajyoti/pseudo' ,
prefix = 'Pt' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8903
nat = 10,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 300 ,
occupations = 'smearing' ,
smearing = 'marzari-vanderbilt' ,
degauss = 0.01
nspin = 2
starting_magnetization = 0.5
nbnd = 43
/
&ELECTRONS
electron_maxstep = 1000 ,
conv_thr = 1.0d-10
mixing_beta = 0.2 ,
mixing_ndim = 10
mixing_mode = 'local-TF',
/
&IONS
upscale = 100 ,
/
ATOMIC_SPECIES
Pt 195.084 Pt.pbe-n-rrkjus.UPF
C 12.0107 C.pbe-rrkjus.UPF
O 15.9994 O.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
Pt 1.850700972 1.443626858 0.453046673
Pt 0.943102964 -0.609627043 1.659354547
Pt -0.798952486 -1.224214284 -0.100158908
Pt -2.211088061 0.532477856 -1.210633206
Pt 0.270075228 0.834135105 -1.601571936
Pt 1.835978831 -0.859969770 -0.656743659
Pt -0.639803936 1.200085717 0.697528230
C -1.060512280 -2.400253027 1.556970754
O -0.145487591 -2.112102579 2.495594831
O -1.947109262 -3.229564672 1.624429613
LAST_IMAGE
ATOMIC_POSITIONS angstrom
Pt 2.264303115 1.248048227 -0.373892267
Pt 1.233936451 0.429684066 1.664068322
Pt -0.599847604 -1.184402943 0.479361678
Pt -2.264784842 0.422857144 -0.859094096
Pt 0.154170583 0.511311728 -1.355526205
Pt 1.788026807 -1.237306598 -0.282147524
Pt -1.090091750 1.304671686 1.067520981
C -1.183511240 -2.839811696 1.082397758
O -0.053539990 1.362720752 2.762505051
O -1.560582512 -3.882441918 1.450309452
END_POSITIONS
K_POINTS gamma
CELL_PARAMETERS
15.00 0.000 0.000
0.000 15.000 0.000
0.000 0.000 15.0000
END_ENGINE_INPUT
END
Here I have optimized the initial and final configuration using the same
above-mentioned parameters.
Now my output file is as follows:
tcpu = 0.5 self-consistency for image 1
tcpu = 241.7 self-consistency for image 2
tcpu = 488.9 self-consistency for image 3
tcpu = 1528.9 self-consistency for image 4
tcpu = 1946.8 self-consistency for image 5
tcpu = 2173.8 self-consistency for image 6
tcpu = 2394.8 self-consistency for image 7
tcpu = 2606.1 self-consistency for image 8
tcpu = 2818.9 self-consistency for image 9
tcpu = 3035.4 self-consistency for image 10
tcpu = 3240.4 self-consistency for image 11
tcpu = 3451.0 self-consistency for image 12
tcpu = 3652.6 self-consistency for image 13
activation energy (->) = 3.653530 eV
activation energy (<-) = 4.304438 eV
image energy (eV) error (eV/A) frozen
1 -6602.5486692 0.022305 T
2 -6602.0377242 1.565266 F
3 -6601.0045584 3.796768 F
4 -6600.1369964 6.450495 F
5 -6599.5968046 9.161897 F
6 -6599.1340788 12.357714 F
7 -6598.8951396 15.478612 F
8 -6599.1668824 15.915268 F
9 -6600.0106926 13.371867 F
10 -6601.1786031 9.108378 F
11 -6602.2646119 4.906636 F
12 -6602.9623766 2.160567 F
13 -6603.1995776 0.022152 T
climbing image = 7
path length = 7.695 bohr
inter-image distance = 0.641 bohr
------------------------------ iteration 2
------------------------------
tcpu = 3850.9 self-consistency for image 2
tcpu = 4044.8 self-consistency for image 3
tcpu = 4238.3 self-consistency for image 4
tcpu = 4683.9 self-consistency for image 5
tcpu = 4895.3 self-consistency for image 6
tcpu = 5105.9 self-consistency for image 7
tcpu = 5408.6 self-consistency for image 8
tcpu = 5620.6 self-consistency for image 9
tcpu = 5849.9 self-consistency for image 10
tcpu = 6057.8 self-consistency for image 11
tcpu = 6230.2 self-consistency for image 12
activation energy (->) = 2.062313 eV
activation energy (<-) = 2.713222 eV
-----------------------------------------
------------------------------------------
GOING ON
----------------------------------------------
--------------------------------------------------
------------------------------ iteration 7
------------------------------
tcpu = 18797.0 self-consistency for image 2
tcpu = 18990.2 self-consistency for image 3
tcpu = 19167.7 self-consistency for image 4
tcpu = 19373.5 self-consistency for image 5
tcpu = 19550.3 self-consistency for image 6
tcpu = 19735.4 self-consistency for image 7
tcpu = 19928.9 self-consistency for image 8
tcpu = 20208.5 self-consistency for image 9
tcpu = 20414.3 self-consistency for image 10
tcpu = 20601.5 self-consistency for image 11
tcpu = 20797.3 self-consistency for image 12
activation energy (->) = 0.870973 eV
activation energy (<-) = 1.521881 eV
image energy (eV) error (eV/A) frozen
1 -6602.5486692 0.022305 T
2 -6602.3736900 0.418040 F
3 -6602.0387523 0.866756 F
4 -6602.4903013 1.278867 F
5 -6602.6203749 1.591716 F
6 -6602.4366766 1.877891 F
7 -6602.0438039 6.617516 F
8 -6601.6776962 9.883500 F
9 -6602.1051387 9.603478 F
10 -6602.5765272 7.925611 F
11 -6602.9662496 4.279627 F
12 -6603.1521927 1.394729 F
13 -6603.1995776 0.022152 T
climbing image = 8
path length = 8.676 bohr
inter-image distance = 0.723 bohr
------------------------------ iteration 8
------------------------------
tcpu = 20970.9 self-consistency for image 2
tcpu = 21179.9 self-consistency for image 3
tcpu = 21361.6 self-consistency for image 4
tcpu = 21610.7 self-consistency for image 5
tcpu = 21795.2 self-consistency for image 6
tcpu = 21975.4 self-consistency for image 7
tcpu = 22174.0 self-consistency for image 8
tcpu = 22394.2 self-consistency for image 9
tcpu = 22588.3 self-consistency for image 10
tcpu = 22790.2 self-consistency for image 11
tcpu = 22963.6 self-consistency for image 12
activation energy (->) = 0.428213 eV
activation energy (<-) = 1.079121 eV
image energy (eV) error (eV/A) frozen
1 -6602.5486692 0.022305 T
2 -6602.3935880 0.506242 F
3 -6602.1204563 1.078653 F
4 -6602.7001074 1.279534 F
5 -6602.8317653 1.500866 F
6 -6602.6432007 0.976795 F
7 -6602.4268968 1.081261 F
8 -6602.2149366 2.153274 F
9 -6602.6011231 1.898303 F
10 -6602.9175545 1.150728 F
11 -6603.0816841 0.278682 F
12 -6603.1673752 0.239983 F
13 -6603.1995776 0.022152 T
climbing image = 3
path length = 9.060 bohr
inter-image distance = 0.755 bohr
So, here in the last iteration it is found that image 4, 5 and 6 are
lower in energy than the initial one.
But how is it possible?
What is the wrong in the procedure?
Thank you very much
Regards
Pallavi Bothra
Graduate student
JNCASR, Bangalore
India
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