[Pw_forum] from electrons : error # 1 charge is wrong

[Neel Singh]

Hi,

 i am trying to relax a structure but after two iteration i am getting this error, Please help or advice, My input file is listed below.
Thanks in advance

 iteration #  1     ecut=    40.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is    252.18 secs

     WARNING: integrated charge=   286.80000000, expected=   287.00000000

     total energy              = -2892.51662082 Ry
     Harris-Foulkes estimate   = -2894.39255945 Ry
     estimated scf accuracy    <     6.18305675 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.20
     Davidson diagonalization with overlap
     ethr =  2.15E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    438.77 secs

     WARNING: integrated charge=   286.60793701, expected=   287.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
rank 2 in job 1  localhost.localdomain_55326   caused collective abort of all ranks
  exit status of rank 2: killed by signal 9 
========================================

Relax input file 
==============================]

&control
    calculation='relax',
    restart_mode='from_scratch',
    prefix='ZnO'
    wf_collect=.true.
    pseudo_dir = '/home/sushil/pseudo/',
    outdir='/home/sushil/kajal/dopedZnO/temp'
    tprnfor = .true. ,

 /
 &system
    ibrav = 4, nat=  32, ntyp=3,celldm(1)=12.280421,
    celldm(3) =1.60203 ,ecutwfc = 40.0,occupations='fixed', 

 /
 &electrons
    mixing_beta = 0.2
    conv_thr =  1.0e-6
    startingpot = 'atomic' ,
    startingwfc = 'atomic' ,
    diagonalization = 'david',
   
 /
&ions
  ion_dynamics='damp',
  pot_extrapolation = "second_order",
  /

ATOMIC_SPECIES
  Zn    65.39     Zn.pw91-n-van.UPF 
  O     15.9994   O.pw91-van_ak.UPF
  N     14.00674  N.pw91-van_ak.UPF

ATOMIC_POSITIONS {crystal}
  Zn    0.1666665    0.3333335    0.0000000
  /
  /
  Zn    0.8333335    0.6666665    0.7500000

K_POINTS {automatic}
  4 4 2 0 0 0




      Try the new Yahoo! India Homepage. Click here. http://in.yahoo.com/trynew
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090924/0c2bd514/attachment.html>