[Pw_forum] from expint : error # 1, continued fraction failed
Jonathan DuBois
jonathan.dubois at gmail.com
Mon Oct 17 18:21:27 CEST 2011
I've been attempting to use hse with the espresso 4.3 and pw.x keeps
crashing with
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from expint : error # 1
continued fraction failed
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any ideas why this might be happening and how I can avoid it?
input file is below.
&CONTROL
calculation = "scf"
restart_mode = 'restart'
prefix = 'Ca_graphene'
pseudo_dir = './'
verbosity = high
outdir = './'
wf_collect = .true.
/
&SYSTEM
input_dft = 'HSE'
ibrav = 0
ntyp= 2
nat= 33
nbnd = 138
occupations = 'smearing'
smearing = 'gaussian'
nosym = .false.
degauss = 0.001,
ecutwfc = 160.0
/
&ELECTRONS
diagonalization = 'david'
conv_thr = 1.0d-8
startingwfc = 'file'
/
CELL_PARAMETERS hexagonal
16.18932808 -9.346904673 0.0000000000
16.18932808 9.346904673 0.0000000000
0.00000000 0.000000000 28.345889829
sample output at failure:
total cpu time spent up to now is 19953.73 secs
total energy = -440.37890917 Ry
Harris-Foulkes estimate = -440.37891169 Ry
estimated scf accuracy < 0.00000727 Ry
iteration # 4 ecut= 160.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-09, avg # of iterations = 2.0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from expint : error # 1
continued fraction failed
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