[Pw_forum] crash error...

mnunez at ncsu.edu mnunez at ncsu.edu
Tue Jul 11 13:24:11 CEST 2006


Hi .
I have been getting the following error when trying to relax a system with
pw3.1.1 (also with pw3.1):

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        90
     from cgramg1_k : error #         1
     negative or zero norm in S
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

that appears on  the following scf calculation after  finishing sucesfully
one cycle of the bfgs minimization algorithm...
some help on what it means would be apreciated...


the final lines are
  Writing output data file BaTiO3SrRuO3L10f12.save
     Check: negative starting charge=   -0.158082

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.157539

     Check: negative/imaginary core charge=   -0.000001    0.000000

     negative rho (up, down):  0.181E+00 0.000E+00

     total cpu time spent up to now is ********* secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 16.8

     negative rho (up, down):  0.191E+00 0.000E+00

     total cpu time spent up to now is ********* secs

     total energy              = -3365.62810428 ryd
     estimated scf accuracy    <    22.68679948 ryd

     iteration #  2     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap

----here it crashes-------

----------------
the input file ----------------

&control
    calculation = "relax",
    title=''
    restart_mode="from_scratch",
    prefix="BaTiO3SrRuO3L10f12",
    pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/",
    outdir="/tmp/work/mnunez/BaTiO3SrRuO3L10f12B/",
    tstress = .true.,
    tprnfor = .true.
    forc_conv_thr = 1.0d-4
    etot_conv_thr = 1.0d-5
 /
 &system
    ibrav = 6,
    celldm(1) =7.6189,
    celldm(3) = 17.86,
    nat =67,
    ntyp = 5,
    nbnd = 270,
    ecutwfc =35,
    ecutrho=245,
    occupations ='smearing',
    smearing='gaussian',
    degauss=0.008,
  /
&electrons
    electron_maxstep= 200,
    mixing_mode= 'local-TF'
    mixing_ndim = 13,
    mixing_beta = 0.3,
    conv_thr =  1.0d-4
 /
 &ions
    upscale=10
 /
ATOMIC_SPECIES
O 15.9994 O.pw91-van_ak.UPF
Ba 137.327 Ba.pw91-nsp-van.UPF
Ti  47.867 Ti.pw91-nsp-van.UPF
Sr   87.62000 Sr.pw91-nsp-van.UPF
Ru  101.07000 Ru.pw91-n-van.UPF
ATOMIC_POSITIONS
Sr      0.000000000     0.000000000     -3.970000000     0 0 1
O       0.500000000     0.500000000     -3.970000000     0 0 1
O       0.500000000     0.000000000     -3.470000000     0 0 1
O       0.000000000     0.500000000     -3.470000000     0 0 1
Ru      0.500000000     0.500000000     -3.470000000     0 0 1
Sr      0.000000000     0.000000000     -2.970000000     0 0 1
O       0.500000000     0.500000000     -2.970000000     0 0 1
O       0.500000000     0.000000000     -2.470000000     0 0 1
O       0.000000000     0.500000000     -2.470000000     0 0 1
Ru      0.500000000     0.500000000     -2.470000000     0 0 1
Sr      0.000000000     0.000000000     -1.970000000     0 0 1
O       0.500000000     0.500000000     -1.970000000     0 0 1
O       0.500000000     0.000000000     -1.470000000     0 0 1
O       0.000000000     0.500000000     -1.470000000     0 0 1
Ru      0.500000000     0.500000000     -1.470000000     0 0 1
Sr      0.000000000     0.000000000     -0.970000000     0 0 1
O       0.500000000     0.500000000     -0.970000000     0 0 1
O       0.500000000     0.000000000     -0.470000000     0 0 1
O       0.000000000     0.500000000     -0.470000000     0 0 1
Ru      0.500000000     0.500000000     -0.470000000     0 0 1
Ba      0.000000000     0.000000000     0.000000000      0 0 0
O       0.500000000     0.500000000     0.000000000      0 0 0
O       0.500000000     0.000000000     0.495000000      0 0 0
O       0.000000000     0.500000000     0.495000000      0 0 0
Ti      0.500000000     0.500000000     0.495000000      0 0 0
Ba      0.000000000     0.000000000     0.990000000      0 0 0
O       0.500000000     0.500000000     0.990000000      0 0 0
O       0.500000000     0.000000000     1.485000000      0 0 0
O       0.000000000     0.500000000     1.485000000      0 0 0
Ti      0.500000000     0.500000000     1.485000000      0 0 0
Ba      0.000000000     0.000000000     1.980000000      0 0 0
O       0.500000000     0.500000000     1.980000000      0 0 0
O       0.500000000     0.000000000     2.475000000      0 0 0
O       0.000000000     0.500000000     2.475000000      0 0 0
Ti      0.500000000     0.500000000     2.475000000      0 0 0
Ba      0.000000000     0.000000000     2.970000000      0 0 0
O       0.500000000     0.500000000     2.970000000      0 0 0
O       0.500000000     0.000000000     3.465000000      0 0 0
O       0.000000000     0.500000000     3.465000000      0 0 0
Ti      0.500000000     0.500000000     3.465000000      0 0 0
Ba      0.000000000     0.000000000     3.960000000      0 0 0
O       0.500000000     0.500000000     3.960000000      0 0 0
O       0.500000000     0.000000000     4.455000000      0 0 0
O       0.000000000     0.500000000     4.455000000      0 0 0
Ti      0.500000000     0.500000000     4.455000000      0 0 0
Sr      0.000000000     0.000000000     4.925000000      0 0 1
O       0.500000000     0.500000000     4.925000000      0 0 1
O       0.500000000     0.000000000     5.425000000      0 0 1
O       0.000000000     0.500000000     5.425000000      0 0 1
Ru      0.500000000     0.500000000     5.425000000      0 0 1
Sr      0.000000000     0.000000000     5.925000000      0 0 1
O       0.500000000     0.500000000     5.925000000      0 0 1
O       0.500000000     0.000000000     6.425000000      0 0 1
O       0.000000000     0.500000000     6.425000000      0 0 1
Ru      0.500000000     0.500000000     6.425000000      0 0 1
Sr      0.000000000     0.000000000     6.925000000      0 0 1
O       0.500000000     0.500000000     6.925000000      0 0 1
O       0.500000000     0.000000000     7.425000000      0 0 1
O       0.000000000     0.500000000     7.425000000      0 0 1
Ru      0.500000000     0.500000000     7.425000000      0 0 1
Sr      0.000000000     0.000000000     7.925000000      0 0 1
O       0.500000000     0.500000000     7.925000000      0 0 1
O       0.500000000     0.000000000     8.425000000      0 0 1
O       0.000000000     0.500000000     8.425000000      0 0 1
Ru      0.500000000     0.500000000     8.425000000      0 0 1
Sr      0.000000000     0.000000000     8.925000000      0 0 1
O       0.500000000     0.500000000     8.925000000      0 0 1
K_POINTS {automatic}
 8 8 3 1 1 0
-----------------------------------
if anybody wants the full output, I could email it.

Thanks!

Matias







More information about the users mailing list