<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P>Dear all users,</P><P>I have run elph.out successfully but while i am going to run q2r.in an error messege is found i.e  from init : error # 1<BR>> > missing q-point(s)!<BR>> > stopping ...</P><P><BR>Does anyone could tell me how to avoid this error ?<BR><BR>Thanks in advance<BR>Here my input files under yours consideration.<BR></P><P>scf input</P><P>&control<BR>    prefix='BC3'<BR>    restart_mode='from_scratch',<BR>    calculation = 'scf'<BR>    pseudo_dir = '/home/nahid/espresso-4.0.4/pseudo/'<BR>    outdir='/home/nahid/Mozahar/bc3ph/tmp/'<BR>    tprnfor=.true.<BR>    tstress = .true.<BR> /<BR> &system    <BR>    ibrav= 6, a=3.530109,  c=3.895778, nat=8, ntyp= 2,<BR>    ecutwfc =50.0, ecutrho =400.0,<BR>    occupations='smearing', smearing='m-v',degauss =0.02,<BR> /<BR> &electrons<BR>   diagonalization= 'cg'
 ,<BR>    mixing_mode = 'plain'<BR>    mixing_beta = 0.7<BR>    conv_thr =  1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR>B  10.81000   B.pw91-n-van_ak.UPF <BR>C  12.0107    C.pw91-van_ak.UPF<BR>ATOMIC_POSITIONS {crystal}<BR>  B      0.50000000     0.0000000      0.5000000    <BR>  B      0.00000000    -0.5000000     -0.5000000   <BR>  C      0.00000000     0.0000000      0.0000000<BR>  C      0.25000000     0.2500000      0.2290000<BR>  C     -0.25000000    -0.2500000      0.2290000<BR>  C      0.25000000    -0.2500000     -0.2290000<BR>  C     -0.25000000     0.2500000     -0.2290000<BR>  C      0.50000000     0.5000000      0.0000000 <BR>K_POINTS automatic <BR>6 6 6 0 0 0<BR>scf.fit input<BR></P><P>&control<BR>    calculation ='scf'<BR>    restart_mode='from_scratch',<BR>    prefix='BC3'<BR>    pseudo_dir = '/home/nahid/espresso-4.0.4/pseudo/'<BR>    outdir='/home/nahid/Mozahar/bc3ph/tmp/'<BR> /<BR> &system    <BR>    ibrav= 6,
 a=3.530109,  c=3.895778, nat=8, ntyp= 2,<BR>    ecutwfc =50.0, ecutrho =400.0,<BR>    occupations='smearing', smearing='m-v',degauss =0.02,<BR>    la2F = .true., <BR> /<BR> &electrons<BR>    mixing_beta = 0.7<BR>    conv_thr =  1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR>B  10.81000   B.pw91-n-van_ak.UPF <BR>C  12.0107    C.pw91-van_ak.UPF<BR>ATOMIC_POSITIONS {crystal}<BR>  B      0.50000000     0.0000000      0.5000000    <BR>  B      0.00000000    -0.5000000     -0.5000000   <BR>  C      0.00000000     0.0000000      0.0000000<BR>  C      0.25000000     0.2500000      0.2290000<BR>  C     -0.25000000    -0.2500000      0.2290000<BR>  C      0.25000000    -0.2500000     -0.2290000<BR>  C     -0.25000000     0.2500000     -0.2290000<BR>  C      0.50000000     0.5000000      0.0000000<BR>K_POINTS automatic <BR>12 12 12 0 0 0<BR>elph.input<BR></P><P> Electron-phonon coefficients for BC3<BR> &inputph<BR>  tr2_ph=1.0d-14,<BR> 
 prefix='BC3',<BR>  fildvscf='BC3dv',<BR>  amass(1)=10.810,<BR>  amass(2)=12.0107<BR>  outdir='/home/nahid/Mozahar/bc3ph/tmp/'<BR>  fildyn='BC3.dyn',<BR>  recover=.false.,<BR>  elph=.true.,<BR>  trans=.true.,<BR>  ldisp=.true.<BR>  nq1=3, nq2=3, nq3=3,<BR></P><P></P><P>Mozahar<BR></P><P>Department of physics,</P><P>Rajshahi University, Rajshahi </P><P>Bangladesh.</P></td></tr></table><br>
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