<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P>Dear all user</P><P>I feel problem to calculate electron-phonon interaction with q-points.How can I choose the q-point mesh?The elph.output result is giving the error messegs as q- is not a vector in the dense grid.My scf,scf.fit and elph.in input files are given below and the last page of elph.out output also given.At first I run the scf.in and then scf.fit.in and finally elph.in.My sample is a superhard material.</P><P></P><P>scf input:</P><P> &control<BR>    prefix='BC5'<BR>     restart_mode='from_scratch',<BR>    calculation = 'scf'<BR>    pseudo_dir = '/Thesis2007/espresso-3.1.1/pseudo'<BR>    outdir='/Thesis2007/temp'<BR>    tprnfor=.true.<BR>    tstress = .true.<BR> /<BR> &system    <BR>    ibrav=  4, celldm(1)=4.825803501, celldm(3)=2.5056, nat=6, ntyp= 2,<BR>    ecutwfc =35.0, ecutrho=150.0,<BR>    occupations='smearing',
 smearing='m-v',degauss =0.01,<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      0.000000000    0.000000000    0.007000000    <BR>  C      0.000000000    0.000000000    0.259200000    <BR>  C      0.333333300   -0.333333300    0.338600000<BR>  C      0.333333300   -0.333333300    0.581600000<BR>  C      0.666666667   -0.666666667    0.664600000<BR>  C      0.666666667   -0.666666667    0.899900000    <BR> K_POINTS automatic <BR> 9 9 4 0 0 0<BR><BR>scf.fit input:<BR></P><P> &control<BR>    calculation ='scf'<BR>    restart_mode='from_scratch',<BR>    prefix='BC5'<BR>    pseudo_dir = '/Thesis2007/espresso-3.1.1/pseudo'<BR>    outdir='/Thesis2007/temp'<BR> /<BR> &system    <BR>    ibrav=  4,
 a=2.5537,  c=6.3985, nat=6, ntyp= 2,<BR>    ecutwfc =35.0, ecutrho=150.0,<BR>    occupations='smearing', smearing='methfessel-paxton', degauss=0.01,<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      0.000000000    0.000000000    0.007000000    <BR>  C      0.000000000    0.000000000    0.259200000    <BR>  C      0.333333300   -0.333333300    0.338600000<BR>  C      0.333333300   -0.333333300    0.581600000<BR>  C      0.666666667   -0.666666667    0.664600000<BR>  C      0.666666667   -0.666666667    0.899900000    <BR>K_POINTS automatic <BR>11 11 4 0 0 0<BR><BR><BR>elph. input:<BR></P><P>    Electron-phonon coefficients for BC5<BR> &inputph<BR>  tr2_ph=1.0d-10,<BR>  prefix='BC5',<BR>  fildvscf='BC5dv',<BR>  amass(1)=10.810,<BR> 
 amass(2)=12.0107<BR>  outdir='/Thesis2007/temp'<BR>  fildyn='BC5.dyn',<BR>  elph=.true.,<BR>  trans=.true.,<BR>  ldisp=.true.<BR>  nq1=2, nq2=2, nq3=3,<BR> /</P><P>Last page of elph. output:</P><P>     Convergence has been achieved <BR> <BR>     Number of q in the star =    1<BR>     List of q in the star:<BR>          1   0.000000000   0.000000000   0.133036389<BR>     In addition there is the -q list: <BR>          1 0.000000000 0.000000000-0.133036389<BR><BR>     Diagonalizing the dynamical matrix<BR><BR>     q = (    0.000000000   0.000000000   0.133036389 ) <BR><BR> **************************************************************************<BR>     omega( 1) =       5.505487 [THz] =     183.644514 [cm-1]<BR>     omega( 2) =       5.505487 [THz] =     183.644514 [cm-1]<BR>     omega( 3) =       8.997032 [THz] =     300.110679 [cm-1]<BR>     omega( 4) =      10.179023 [THz] =     339.537920 [cm-1]<BR>     omega( 5) =     
 10.179023 [THz] =     339.537920 [cm-1]<BR>     omega( 6) =      15.641133 [THz] =     521.735520 [cm-1]<BR>     omega( 7) =      15.641133 [THz] =     521.735520 [cm-1]<BR>     omega( 8) =      17.156151 [THz] =     572.271403 [cm-1]<BR>     omega( 9) =      22.199800 [THz] =     740.510529 [cm-1]<BR>     omega(10) =      22.199800 [THz] =     740.510529 [cm-1]<BR>     omega(11) =      26.623991 [THz] =     888.086643 [cm-1]<BR>     omega(12) =      29.688222 [THz] =     990.299072 [cm-1]<BR>     omega(13) =      30.654823 [THz] =    1022.541636 [cm-1]<BR>     omega(14) =      30.654823 [THz] =    1022.541636 [cm-1]<BR>     omega(15) =      32.111991 [THz] =    1071.147834 [cm-1]<BR>     omega(16) =      32.111991 [THz] =    1071.147834 [cm-1]<BR>     omega(17) =      32.709423 [THz] =    1091.076164 [cm-1]<BR>     omega(18) =      34.735445 [THz] =    1158.657439
 [cm-1]<BR> **************************************************************************<BR>     electron-phonon interaction  ...<BR><BR><BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>     from elphsum : error #         3<BR>     q is not a vector in the dense grid<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR>     stopping ...<BR><BR><BR><BR><BR></P></td></tr></table><br>
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