[Pw_forum] About NEB restart
oulihui666
oulihui666 at 126.com
Wed Dec 19 13:30:03 CET 2007
Dear pwscf users,
Recently, I encounter a problem about neb, I intend to calculate the neb about adsorption, unfortunately, power cut, so I want to restart the calculation following interrupted task by using 'restart', but when I restart the calculation, error information is displayed.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cdiaghg : error # 238
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
p0_3953: p4_error: : 0
Input and output is displayed as follows, I hope I could obtain your help, I will be grateful.
Best regards
Lihui Ou
&CONTROL
calculation = 'neb' ,
restart_mode = 'restart' ,
outdir = '/home/olh/tmp/' ,
pseudo_dir = '/home/olh/pseudo/' ,
prefix = 'O2-pt111-neb' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 10.486,
celldm(3) = 2.979,
nat = 14,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 300 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.2,
starting_magnetization(2) = 0.5,
/
&ELECTRONS
conv_thr = 1.D-6 ,
mixing_beta = 0.4D0 ,
diagonalization = 'david' ,
/
&IONS
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
num_of_images = 7 ,
first_last_opt = .TRUE. ,
opt_scheme = 'broyden' ,
ds = 2.D0 ,
path_thr = 0.1D0 ,
CI_scheme = 'no-CI' ,
k_max = 0.3D0 ,
k_min = 0.2D0 ,
/
ATOMIC_SPECIES
Pt 195.08000 Pt.pbe-nd-rrkjus.linux.UPF
O 15.99900 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
first_image
Pt 2.775000000 1.602000000 -0.000000000 0 0 0
Pt 0.000000000 3.204000000 2.265000000 0 0 0
Pt 0.000000000 0.000000000 4.531000000 1 1 1
Pt 1.387000000 4.005000000 -0.000000000 0 0 0
Pt 1.387000000 0.801000000 2.265000000 0 0 0
Pt -1.387000000 2.403000000 4.531000000 1 1 1
Pt -1.387000000 4.005000000 -0.000000000 0 0 0
Pt 4.162000000 0.801000000 2.265000000 0 0 0
Pt 1.387000000 2.403000000 4.531000000 1 1 1
Pt 0.000000000 1.602000000 -0.000000000 0 0 0
Pt 2.775000000 3.204000000 2.265000000 0 0 0
Pt 2.775000000 0.000000000 4.531000000 1 1 1
O -1.568000000 5.705000000 6.038000000 1 1 1
O -2.597000000 6.329000000 6.038000000 1 1 1
last_image
Pt 2.775000000 1.602000000 0.000000000
Pt 0.000000000 3.204000000 2.265000000
Pt -0.002257201 -0.048721794 4.608777825
Pt 1.387000000 4.005000000 0.000000000
Pt 1.387000000 0.801000000 2.265000000
Pt -1.424771788 2.424931516 4.610565786
Pt -1.387000000 4.005000000 0.000000000
Pt 4.162000000 0.801000000 2.265000000
Pt 1.431853343 2.425582129 4.608249503
Pt 0.000000000 1.602000000 0.000000000
Pt 2.775000000 3.204000000 2.265000000
Pt 2.778070234 -0.001329244 4.662167816
O -0.004849711 4.796675419 6.523769755
O -2.769036356 6.404956681 5.835361556
K_POINTS automatic
4 4 1 1 1 1
Program PWSCF v.3.2.3 starts ...
Today is 19Dec2007 at 1:42:29
Parallel version (MPI)
Number of processors in use: 4
R & G space division: proc/pool = 4
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
reading file O2-pt111-neb.path
calculation = neb
restart_mode = restart
opt_scheme = broyden
num_of_images = 7
nstep = 50
CI_scheme = no-CI
first_last_opt = T
coarse-grained phase-space = F
use_freezing = F
ds = 2.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.1542 a.u.
suggested k_min = 0.1028 a.u.
path_thr = 0.1000 eV / A
------------------------------ iteration 9 ----------------------
tcpu = 0.1 self-consistency for image 1
tcpu = 3995.8 self-consistency for image 2
tcpu = 8608.3 self-consistency for image 3
tcpu = 13585.9 self-consistency for image 4
tcpu = 17346.0 self-consistency for image 5
tcpu = 21022.4 self-consistency for image 6
tcpu = 24164.4 self-consistency for image 7
activation energy (->) = 0.032363 eV
activation energy (<-) = 0.688354 eV
image energy (eV) error (eV/A) frozen
1 -15003.0907527 0.994721 F
2 -15003.0583893 1.099769 F
3 -15003.2027444 1.212931 F
4 -15003.3568740 0.794748 F
5 -15003.5396707 0.224572 F
6 -15003.6934038 0.109147 F
7 -15003.7467437 0.010089 F
path length = 2.979 bohr
inter-image distance = 0.496 bohr
------------------------------ iteration 10 ----------------------
tcpu = 24626.4 self-consistency for image 1
tcpu = 29307.7 self-consistency for image 2
tcpu = 33298.7 self-consistency for image 3
tcpu = 37845.1 self-consistency for image 4
tcpu = 42086.4 self-consistency for image 5
tcpu = 45619.3 self-consistency for image 6
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cdiaghg : error # 238
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
p0_3953 p4_error: : 0
--
======================================
Lihui Ou
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China
E-mail:oulihui666 at 126.com
======================================
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