[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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