[Pw_forum] neb calculation - self covergence not achieved
Raj kamal
rajkamalloyola at gmail.com
Thu Jul 16 18:42:11 CEST 2015
hi every one in my one of NEB calculation ,the output shows self
convergence not achieved .this happened in the first iteration
itself.please help me how to
my input
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 10,
ds = 1.D0,
opt_scheme = "broyden",
num_of_images = 5,
k_max = 0.2D0,
k_min = 0.1D0,
CI_scheme = "no-CI",
path_thr = 0.05D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "betnhalfthrli+"
outdir = "/home/kathirvel/espresso/tmp/" ,
pseudo_dir = "/home/kathirvel/espresso/pseudo/" ,
/
&SYSTEM
ibrav = 8,
A =,
B = 12.0,
C = 15.0,
cosBC = 0,
cosAC = 0,
cosAB = 0,
nat = ,
tot_charge=+1,
ntyp = 2,
ecutwfc =30.0 ,
exxdiv_treatment = 'gygi-baldereschi' ,
occupations='smearing',
smearing='mp',
degauss=0.02,
/
&ELECTRONS
mixing_mode = 'TF' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
conv_thr = 1.0e-6,
mixing_ndim=10,
/
ATOMIC_SPECIES
C 12.01070 C.pbe-rrkjus.UPF
Li 6.941 Li.pbe-n-van.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
C 3.940502209 10.439429818 1.512566888
C 3.934281136 10.493648365 4.138675193
C 3.926229355 10.351435059 6.608226938
C 3.939390000 6.658320000 0.323750000 0 0 0
C 3.934216803 6.654966421 2.835656115
C 3.930180239 6.657933551 5.453740630
C 2.642252166 9.640885886 1.488197523
C 2.636992797 9.655124063 4.181755412
C 2.627021331 9.721747984 6.891365366
C 3.939390000 11.316720000 0.323750000 0 0 0
C 3.936586293 11.319856085 2.831935770
C 3.932909425 11.322835887 5.461908736
C 2.637787239 8.324056116 1.482799536
C 2.635134765 8.318364701 4.168748884
C 2.623760813 8.253779960 6.886236857
C 6.542950657 7.530302163 1.549916656
C 6.527667803 11.448994316 0.531380839
C 6.539870000 11.305240000 2.913450000 0 0 0
C 6.531751422 11.322554610 5.503495798
C 5.239056589 8.321647863 1.489166687
C 5.231575625 8.321645741 4.181429339
C 5.226595470 8.255066321 6.889315935
Li 5.24573 5.98320 4.22220 1 1 1
LAST_IMAGE
ATOMIC_POSITIONS angstrom
C 1.340172732 1.538526500 1.549825094 0 0 0
C 1.337529962 1.486088668 4.171306662 0 0 0
C 1.330798988 1.625886249 6.636187449 0 0 0
C 1.337610124 4.452056151 1.529635351 0 0 0
C 1.336798492 4.496223784 4.150282635 0 0 0
C 1.330342644 4.355744263 6.620150648 0 0 0
C 1.339340000 0.658320000 0.323750000 0 0 0
C 1.339516871 0.656303042 2.879069755 0 0 0
C 1.336550591 0.657883558 5.496379244 0 0 0
C 0.041017317 3.650592658 1.510682726 0 0 0
C 0.037300159 3.657951802 4.186238492 0 0 0
C 0.037608372 3.725358296 6.894699017 0 0 0
C 1.339340000 5.316720000 0.323750000 0 0 0
C 1.336358608 5.322077373 2.847296995 0 0 0
C 1.335196235 5.323528489 5.473618862 0 0 0
C 0.042201903 2.329875721 1.517311262 0 0 0
C 0.036719934 2.320508557 4.194340290 0 0 0
C 0.032311984 2.259383763 6.901230097 0 0 0
C 3.941575123 1.539421734 1.515073724 0 0 0
C 3.936833090 1.486185076 4.135213490 0 0 0
C 3.928066070 1.629858965 6.605827531 0 0 0
C 3.945860581 4.448282685 1.521519477 0 0 0
C 3.937163958 4.491826090 4.136130177 0 0 0
C 3.927321559 4.379017785 6.630075549 0 0 0
C 3.939390000 0.658320000 0.323750000 0 0 0
C 3.938994343 0.654325159 2.829697379 0 0 0
C 3.933986789 0.657621637 5.461270537 0 0 0
C 2.640567205 3.653329991 1.489525778 0 0 0
C 2.636282880 3.659021061 4.169353632 0 0 0
C 2.624484589 3.728077885 6.885837806 0 0 0
C 3.939390000 5.316720000 0.323750000 0 0 0
C 6.533629192 0.657174396 5.494771346 0 0 0
C 5.244311271 3.649718068 1.504530950 0 0 0
C 5.237420974 3.656425918 4.175813962 0 0 0
C 5.228440758 3.724877378 6.883267116 0 0 0
C 6.539360000 5.316720000 0.323750000 0 0 0
C 6.538893931 5.326966244 2.873050514 0 0 0
C 6.538989446 5.322043887 5.480394526 0 0 0
C 5.244559207 2.330076962 1.501221892 0 0 0
C 5.237565890 2.318040688 4.174446699 0 0 0
C 5.227516304 2.254178724 6.890629339 0 0 0
C 1.337353852 7.523693076 1.523423311 0 0 0
C 1.336160724 7.482139366 4.149603397 0 0 0
C 1.329423250 7.627245577 6.620371919 0 0 0
C 1.346417035 10.445162233 1.556990870 0 0 0
C 1.335711389 10.489843489 4.190530851 0 0 0
C 1.328354490 10.358004946 6.645700884 0 0 0
C 1.339340000 6.658320000 0.323750000 0 0 0
C 1.337589893 6.657649799 2.847272450 0 0 0
C 1.335066794 6.658478713 5.473483296 0 0 0
C 0.041263973 9.651042451 1.494968268 0 0 0
C 0.035634558 9.654055438 4.208590557 0 0 0
C 0.030438407 9.722323499 6.908773747 0 0 0
C 1.367146210 11.447705126 0.527475121 0 0 0
C 1.339340000 11.316720000 2.923650000 0 0 0
C 1.334547779 11.324453318 5.506948455 0 0 0
C 0.042563853 8.331992371 1.495602699 0 0 0
C 0.038089529 8.319971496 4.193187106 0 0 0
C 0.035705105 8.255977905 6.899380420 0 0 0
C 3.937511031 7.522275460 1.516699198 0 0 0
C 3.933818045 7.483586365 4.135307427 0 0 0
C 3.939390000 11.316720000 0.323750000 0 0 0
C 3.936586293 11.319856085 2.831935770 0 0 0
C 3.932909425 11.322835887 5.461908736 0 0 0
C 2.637787239 8.324056116 1.482799536 0 0 0
C 2.635134765 8.318364701 4.168748884 0 0 0
C 2.623760813 8.253779960 6.886236857 0 0 0
C 6.542950657 7.530302163 1.549916656 0 0 0
C 6.534451400 7.491879452 4.180733233 0 0 0
C 6.533080575 7.601570298 6.660250048 0 0 0
C 6.537002098 10.440113845 1.556332694 0 0 0
C 6.533895278 10.487380584 4.188164250 0 0 0
C 6.528125610 10.351844444 6.640397640 0 0 0
C 6.553836245 6.536462316 0.505476755 0 0 0
C 6.539860000 6.670340000 2.912140000 0 0 0
C 6.536974818 6.658896590 5.489251805 0 0 0
C 5.238510641 9.639664624 1.491516027 0 0 0
C 5.231724702 9.657518319 4.184289712 0 0 0
C 5.231575625 8.321645741 4.181429339 0 0 0
C 5.226595470 8.255066321 6.889315935 0 0 0
Li 5.245377678 5.967258778 8.159205867 1 1 1
END_POSITIONS
K_POINTS automatic
3 3 1 0 0 0
END_ENGINE_INPUT
END
output
Program NEB v.5.0 starts on 14Sep2014 at 3:38:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 32 processors
R & G space division: proc/pool = 32
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
initial path length = 7.4399 bohr
initial inter-image distance = 1.8600 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 5
nstep_path = 10
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.2000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.3084 a.u.
path_thr = 0.0500 eV / A
------------------------------ iteration 1
------------------------------
tcpu = 38.1 self-consistency for image 1
WARNING : scf convergence NOT achieved on image 1
cleaning-up extrapolation files
NEB : 15h26m CPU 20h 7m WALL
This run was terminated on: 23:46:21 14Sep2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
--
*BEST REGARDS,*
*RAJKAMAL.A.*
*RS,(SRM UNIV).*
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