[Pw_forum] checkallsym : error
giacsport at libero.it
giacsport at libero.it
Mon Jun 7 09:39:07 CEST 2010
Dear All,
I am performing a geometry relaxation of alpha-N2 system
After 3 scf cycles I got this message
task # 0
from checkallsym : error # 1
some of the original symmetry operations not satisfied
Could anybody kindly help me? Moreover, is there a way to search in the forum
directly specifying some Keywords
Here I also report my input
&control
calculation='relax',
pseudo_dir='/home/giacomo/src/pseudo/'
prefix='N2'
wf_collect=.true.
outdir='/scr/giacomo/PWSCF_test/GaN/Nitrogen/ecutwfc_30/'
/
&system
ntyp=1, nat=8, ibrav=1, a= 5.644,
ecutwfc= 30., nosym=.false.
/
&ELECTRONS
conv_thr= 1.d-10,
mixing_beta = 0.7
diago_thr_init = 1.0e-6
diago_full_acc = .true.
/
&IONS
bfgs_ndim = 3,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
N 1. N.pz-vbc.UPF
ATOMIC_POSITIONS crystal
N 0.054 0.054 0.054
N 0.946 0.946 0.946
N 0.446 0.946 0.554
N 0.554 0.054 0.446
N 0.446 0.554 0.054
N 0.554 0.446 0.946
N 0.054 0.446 0.554
N 0.946 0.554 0.446
K_POINTS (automatic)
8 8 8 1 1 1
Very best,
Giacomo
Giacomo Giorgi, PhD
Department of Chemical System Engineering,
School of Engineering, The University of Tokyo,
7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656
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