[Pw_forum] from invmat : error #1 singular matrix
Lim Chiang Huay, Freda
limch at ihpc.a-star.edu.sg
Mon Nov 30 08:23:36 CET 2009
Hi there,
Thanks for your reply, I've included my input and output.
INPUT FILE looks like this:
&CONTROL
title = '2VB_ecl-sta_NEB',
prefix = '2VB_ecl-sta_NEB',
calculation = 'neb',
restart_mode = 'from_scratch',
forc_conv_thr = 0.007,
etot_conv_thr = 0.0004,
tprnfor = .true.,
nstep = 1000,
/
&SYSTEM
nosym = .true.,
ibrav = 0,
celldm(1) = 1
nat = 25,
ntyp = 4,
ecutwfc = 50,
ecutrho = 600,
occupations = 'smearing',
degauss = 0.00735,
smearing = 'methfessel-paxton',
nspin = 2,
starting_magnetization = 0.5,
/
&ELECTRONS
conv_thr = 0.000001,
electron_maxstep = 250,
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode ='local-TF',
mixing_beta = 0.3,
mixing_ndim = 8,
diagonalization = 'david',
diago_david_ndim = 8,
/
&IONS
ion_dynamics = 'bfgs',
path_thr = 0.05D0,
num_of_images = 3,
CI_scheme = 'auto',
first_last_opt = .FALSE.,
opt_scheme = 'quick-min',
/
ATOMIC_SPECIES
V 50.940 V.pbe-n-van.UPF
N 14.010 N.pbe-van_ak.UPF
H 1.008 H.pbe-van_ak.UPF
B 10.810 B.pbe-n-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
first_image
V 0.000000 0.000000 0.000000 0 0 0
N -0.825867 1.302892 4.613177
N 1.517559 0.151978 4.618972
N -0.650980 -1.302130 4.639378
N 0.640393 1.280360 -4.681705
N -1.528057 -0.174206 -4.657982
N 0.814850 -1.324864 -4.652189
H -2.864377 -0.132769 4.655665
H 2.617434 0.226766 4.630213
H -1.439116 2.219037 4.620181
H 1.283285 2.635363 4.450732
H 1.627465 -2.338822 4.666773
H -1.136941 -2.291553 4.652012
H 2.853590 0.111039 -4.690857
H -2.627921 -0.248899 -4.670122
H 1.126337 2.269734 -4.697005
H -1.637927 2.316932 -4.701964
H -1.290642 -2.650174 -4.417053
H 1.428171 -2.240944 -4.660091
B -1.568944 -0.055825 4.631763
B 0.713167 1.475191 4.583787
B 0.896512 -1.266670 4.637860
B 1.557996 0.033737 -4.671921
B -0.907138 1.244425 -4.678017
B -0.724177 -1.497770 -4.615617
last_image
V 0.000000 0.000000 0.000000
N -2.788484 1.130175 2.132116
N -0.667261 -0.008607 2.137975
N -2.714116 -1.276193 2.145638
N 2.714116 1.276193 -2.145638
N 0.667261 0.008607 -2.137975
N 2.788484 -1.130175 -2.132116
H -4.539330 -0.128263 2.139650
H 0.426089 0.025180 2.137502
H -3.364421 2.060119 2.127031
H -0.881711 2.136841 2.125957
H -0.748820 -2.163203 2.150121
H -3.231530 -2.239924 2.151195
H 4.539330 0.128263 -2.139650
H -0.426089 -0.025180 -2.137502
H 3.231530 2.239924 -2.151195
H 0.748820 2.163203 -2.150121
H 0.881711 -2.136841 -2.125957
H 3.364421 -2.060119 -2.127031
B -3.445980 -0.094476 2.139177
B -1.399125 1.173109 2.131514
B -1.324757 -1.233258 2.145037
B 3.445980 0.094476 -2.139177
B 1.324757 1.233258 -2.145037
B 1.399125 -1.173109 -2.131514
K_POINTS ( gamma )
CELL_PARAMETERS { cubic }
50.00000 0.00000 0.00000
0.00000 50.00000 0.00000
0.00000 0.00000 50.00000
OUTPUT FILE looks like this:
Program PWSCF v.4.1.1 starts ...
Today is 30Nov2009 at 14:46: 1
Parallel version (MPI)
Number of processors in use: 4
R & G space division: proc/pool = 4
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
gamma-point specific algorithms are used
initial path length = 30.1576 bohr
initial inter-image distance = 15.0788 bohr
calculation = neb
restart_mode = from_scratch
opt_scheme = quick-min
num_of_images = 3
nstep = 1000
CI_scheme = auto
first_last_opt = F
coarse-grained phase-space = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 0.5 self-consistency for image 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from invmat : error # 1
singular matrix
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
________________________________
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Stefano Baroni
Sent: Monday, November 30, 2009 3:15 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] from invmat : error #1 singular matrix
Difficult to say, without any knowledge of you input data, etc. Can you locate the region of the code where the error occur?
Among the many things that may give such an error (others may know much more than me) is two parallel primitive vectors for the Bravais lattice ...
SB
On Nov 30, 2009, at 7:26 AM, Lim Chiang Huay, Freda wrote:
Dear all,
I am trying to run NEB to find out the activation energy required to transform one configuration (sandwiched) of a sandwich-molecular wire to another configuration (zigged-zagged).
And I get this error msg:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 3
from invmat : error # 1
singular matrix
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I can't find any clue as to what's wrong with my job from previous forum postings.
Can anyone help?
Thanks,
Rgds
Freda Lim
Institute of High Performance Computing
1 Fusionopolis Way, #16-16 Connexis
Singapore 138632
Email: limch at ihpc.a-star.edu.sg<mailto:limch at ihpc.a-star.edu.sg>
________________________________
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://www.democritos.it/mailman/listinfo/pw_forum
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
________________________________
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091130/14e2c003/attachment.html>
More information about the users
mailing list