[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
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