[Pw_forum] Warning in the 'nscf' calculation
alan chen
chenhanghuipwscf at gmail.com
Fri Nov 30 00:20:37 CET 2007
Dear PWSCF users,
I have done a 'nscf' calculation to get the band structure. The number
of bands is 280 and the number of irreducible k points is 10. The input file
is attached below. In the output file I got some warning messages like:
WARNING: 3 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 139 eigenvalues not converged
WARNING: 2 eigenvalues not converged
WARNING: 143 eigenvalues not converged
WARNING: 3 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 140 eigenvalues not converged
WARNING: 13 eigenvalues not converged
WARNING: 1 eigenvalues not converged
The band structure is finally calculated at the end of output file but shall
I believe in these E_{nk} values? How can I get rid of these warning
messages?
Thank you very much.
The input file is as follows:
&CONTROL
calculation='nscf'
wf_collect=.true.
pseudo_dir = '../psp'
outdir='.'
wfcdir='/scratch'
prefix='IF-relax'
disk_io='low'
verbosity='low'
tprnfor = .true.
tstress = .true.
dt=80.D0
/
&SYSTEM
ibrav= 6
celldm(1) = 7.27
celldm(3) = 17.0
nat= 67
ntyp= 5
nbnd = 280
ecutwfc = 30.0
ecutrho = 180.0
occupations='smearing'
smearing='gauss'
degauss=0.03
/
&ELECTRONS
diagonalization='david'
mixing_beta = 0.7D0
diago_david_ndim = 4
mixing_mode= 'local-TF'
electron_maxstep = 300
conv_thr = 1.D-8
/
ATOMIC_SPECIES
La 138.91 057-La-ca-nsp-hanghui.uspp.format.UPF
Al 26.98 013-Al-ca--hanghui.uspp.format.UPF
Sr 87.62 038-Sr-ca-sp-vgrp.uspp.format.UPF
Ti 47.90 022-Ti-ca-sp-vgrp.uspp.format.UPF
O 16.00 008-O-ca--vgrp.uspp.format.UPF
ATOMIC_POSITIONS alat
Sr 0.000000000 0.000000000 0.0 0 0 0
O 0.500000000 0.500000000 0.0 0 0 0
Ti 0.500000000 0.500000000 0.5 0 0 0
O 0.500000000 0.000000000 0.5 0 0 0
O 0.000000000 0.500000000 0.5 0 0 0
Sr 0.000000000 0.000000000 1.0 0 0 0
O 0.500000000 0.500000000 1.0 0 0 0
Ti 0.500000000 0.500000000 1.5 0 0 0
O 0.500000000 0.000000000 1.5 0 0 0
O 0.000000000 0.500000000 1.5 0 0 0
Sr 0.000000000 0.000000000 2.004036406 1 1 1
O 0.500000000 0.500000000 2.007944928 1 1 1
Ti 0.500000000 0.500000000 2.508029381 1 1 1
O 0.500000000 0.000000000 2.513722783 1 1 1
O 0.000000000 0.500000000 2.513722783 1 1 1
Sr 0.000000000 0.000000000 3.011035804 1 1 1
O 0.500000000 0.500000000 3.017938555 1 1 1
Ti 0.500000000 0.500000000 3.515462896 1 1 1
O 0.500000000 0.000000000 3.523810273 1 1 1
O 0.000000000 0.500000000 3.523810273 1 1 1
......
K_POINTS {automatic}
6 6 1 0 0 0
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