[QE-users] DFT+U ERROR: Segmentation fault - invalid memory reference

[Lu]

Dear All,


I tried to perform DFT+U calculation on wurzite ZnS. When I set Hubbard_U for either Zn or S, the calculation went on well.
However, the calculation crashed when I set  Hubbard_U for both Zn and S with error message as "
Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfcs are  160 randomized atomic wfcs +   13 random wfcs


Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


Backtrace for this error:


Program received signal SIGSEGV: Segmentation fault - invalid memory reference."




The input file is as follows "
&CONTROL
  calculation='vc-relax',
  prefix='relax_',
  pseudo_dir='.',
  outdir='.',
  tprnfor=.true.,
/
&SYSTEM
  ibrav=0,
  nat=32,
  ntyp=2,
  ecutwfc=36.7493237909d0,
  ecutrho=367.493237909d0,
  tot_charge=0,
  occupations='smearing',
  smearing='gauss',
  degauss=0.00734986475817d0,
  input_dft='PBE',
  lda_plus_u=.ture.,
  lda_plus_u_kind=1,
  U_projection_type='atomic',
  Hubbard_U(1)=10.0,
  Hubbard_U(2)=5.049,
/
&ELECTRONS
  conv_thr=1e-06,
  mixing_ndim=8,
  mixing_mode='local-TF',
  electron_maxstep=500,
  mixing_beta=0.1d0,
  diagonalization='cg',
/
&IONS
  ion_dynamics='bfgs',
/
&CELL
  cell_dofree='all',
/"


May I what this error is about?  Thank you in advance.


Regards,
Jesse Sun
 
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