[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>




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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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