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