[Pw_forum] (no subject)
Banafshe Noori
b_noori88 at yahoo.com
Sun May 19 20:25:51 CEST 2013
Dear all
I done a calculation of relax for phonon calculation.
after 5 scf, encounter with this error:
from cdiaghg : error # 1212
info =/= 0
I completely search the user guid of pwscf and chang the digonalization davidson to 'cg' ,
but after 100 iteration the program not converge.
iteration #100 ecut= 50.00 Ry beta=0.40
CG style diagonalization
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
ethr = 1.34E-15, avg # of iterations = 3.6
total cpu time spent up to now is 172186.6 secs
total energy = -911.57265263 Ry
Harris-Foulkes estimate = -911.57265263 Ry
estimated scf accuracy < 6.8E-11 Ry
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
please guid me.
input file:
&CONTROL
title = cnt-3layer ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/tmp/' ,
pseudo_dir = '/home/espresso-4.3.2/pseudo/' ,
prefix = c-nano ,
nstep = 1000
forc_conv_thr = 1.0d-5
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 4,
celldm(1) =43 ,
celldm(3) = 0.374429427,
nat = 80,
ntyp = 1,
ecutwfc = 50 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
mixing_beta = 0.4
conv_thr = 1.0d-11
diagonalization ='cg'
/
&IONS
/
ATOMIC_SPECIES
C 12.01078 C.pbe-mt_gipaw.UPF
ATOMIC_POSITIONS angstrom
C 3.970836050 -0.000000000 0.709551154
C 3.776382282 1.225639202 1.420659842
C 3.211760392 2.330809691 0.709413280
C 2.332574943 3.206689758 1.420591386
C 1.225890313 3.768320546 0.709463734
C -0.000000000 3.961603606 1.420594357
C -1.225890313 3.768320546 0.709463734
C -2.332574943 3.206689758 1.420591386
C -3.211760392 2.330809691 0.709413280
C -3.776382282 1.225639202 1.420659842
C -3.970836050 0.000000000 0.709551154
C -3.776382282 -1.225639202 1.420659842
C -3.211760392 -2.330809691 0.709370036
C -2.332574943 -3.206689758 1.420591386
C -1.225890313 -3.768320546 0.709463734
C 0.000000000 -3.961603606 1.420594357
C 1.225890313 -3.768320546 0.709463734
C 2.332574943 -3.206689758 1.420591386
C 3.211760392 -2.330809691 0.709413280
C 3.776382282 -1.225639202 1.420659842
C 3.970400243 0.000000000 3.550792778
C 3.776204243 1.225565038 2.839421882
C 3.211511103 2.330561772 3.550644953
C 2.332414990 3.206307574 2.839386749
C 1.225800934 3.768072527 3.550616602
C 0.000000000 3.961848932 2.839439960
C -1.225800934 3.768072527 3.550616602
C -2.332414990 3.206307574 2.839386749
C -3.211511103 2.330561772 3.550644953
C -3.776204243 1.225565038 2.839421882
C -3.970400243 0.000000000 3.550792778
C -3.776204243 -1.225565038 2.839421882
C -3.211511103 -2.330561772 3.550644953
C -2.332414990 -3.206307574 2.839386749
C -1.225800934 -3.768072527 3.550616602
C -0.000000000 -3.961848932 2.839439960
C 1.225800934 -3.768072527 3.550616602
C 2.332414990 -3.206307574 2.839386749
C 3.211511103 -2.330561772 3.550644953
C 3.776204243 -1.225565038 2.839421882
C 3.776382282 -1.225639202 -1.420659842
C 3.211760392 -2.330809691 -0.709448085
C 2.332574943 -3.206689758 -1.420617295
C 1.225890313 -3.768320546 -0.709463734
C 0.000000000 -3.961603606 -1.420594357
C -1.225890313 -3.768320546 -0.709463734
C -2.332574943 -3.206689758 -1.420591386
C -3.211760392 -2.330809691 -0.709413280
C -3.776382282 -1.225639202 -1.420659842
C -3.970836050 -0.000000000 -0.709551154
C -3.776382282 1.225639202 -1.420659842
C -3.211760392 2.330809691 -0.709413280
C -2.332574943 3.206689758 -1.420591386
C -1.225890313 3.768320546 -0.709463734
C -0.000000000 3.961603606 -1.420594357
C 1.225890313 3.768320546 -0.709463734
C 2.332574943 3.206689758 -1.420591386
C 3.211760392 2.330809691 -0.709413280
C 3.776382282 1.225639202 -1.420659842
C 3.970836050 0.000000000 -0.709551154
C 3.776204243 -1.225565038 -2.839421882
C 3.211511103 -2.330561772 -3.550644953
C 2.332414990 -3.206307574 -2.839386749
C 1.225800934 -3.768072527 -3.550616602
C -0.000000000 -3.961848932 -2.839439960
C -1.225800934 -3.768072527 -3.550616602
C -2.332414990 -3.206307574 -2.839386749
C -3.211511103 -2.330561772 -3.550644953
C -3.776204243 -1.225565038 -2.839421882
C -3.970400243 0.000000000 -3.550792778
C -3.776204243 1.225565038 -2.839421882
C -3.211511103 2.330561772 -3.550644953
C -2.332414990 3.206307574 -2.839386749
C -1.225800934 3.768072527 -3.550616602
C 0.000000000 3.961848932 -2.839439960
C 1.225800934 3.768072527 -3.550616602
C 2.332414990 3.206307574 -2.839386749
C 3.211511103 2.330561772 -3.550644953
C 3.776204243 1.225565038 -2.839421882
C 3.970400243 -0.000000000 -3.550792778
K_POINTS automatic
1 1 7 1 1 1
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