<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi,<br><br> 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.<br>Thanks in advance<br><br> iteration #  1     ecut=    40.00 Ry     beta=0.20<br>     Davidson diagonalization with overlap<br>     ethr =  1.00E-02,  avg # of iterations =  1.0<br><br>     total cpu time spent up to now is    252.18 secs<br><br>     WARNING: integrated charge=   286.80000000, expected=   287.00000000<br><br>     total energy              = -2892.51662082 Ry<br>     Harris-Foulkes
 estimate   = -2894.39255945 Ry<br>     estimated scf accuracy    <     6.18305675 Ry<br><br>     iteration #  2     ecut=    40.00 Ry     beta=0.20<br>     Davidson diagonalization with overlap<br>     ethr =  2.15E-03,  avg # of iterations =  2.0<br><br>     total cpu time spent up to now is    438.77 secs<br><br>     WARNING: integrated charge=   286.60793701, expected=   287..00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from electrons : error #         1<br>     charge is
 wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>rank 2 in job 1  localhost.localdomain_55326   caused collective abort of all ranks<br>  exit status of rank 2: killed by signal 9 <br>========================================<br><br>Relax input file <br>==============================]<br><br>&control<br>    calculation='relax',<br>    restart_mode='from_scratch',<br>    prefix='ZnO'<br>    wf_collect=.true.<br>    pseudo_dir = '/home/sushil/pseudo/',<br>    outdir='/home/sushil/kajal/dopedZnO/temp'<br>    tprnfor = ..true. ,<br><br> /<br> &system<br>    ibrav = 4, nat=  32, ntyp=3,celldm(1)=12.280421,<br>    celldm(3) =1.60203 ,ecutwfc = 40.0,occupations='fixed',
 <br><br> /<br> &electrons<br>    mixing_beta = 0.2<br>    conv_thr =  1.0e-6<br>    startingpot = 'atomic' ,<br>    startingwfc = 'atomic' ,<br>    diagonalization = 'david',<br>   <br> /<br>&ions<br>  ion_dynamics='damp',<br>  pot_extrapolation = "second_order",<br>  /<br><br>ATOMIC_SPECIES<br>  Zn    65.39     Zn.pw91-n-van.UPF <br>  O     15.9994   O.pw91-van_ak.UPF<br>  N     14.00674  N.pw91-van_ak.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>  Zn    0.1666665    0.3333335    0.0000000<br>  /<br>  /<br>  Zn    0.8333335    0.6666665    0.7500000<br><br>K_POINTS {automatic}<br>  4 4 2 0 0
 0<br><br></td></tr></table><br>
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