<br clear="all">Dear users and developers,<br><br>       In my phonon calculations i am doing with 4 4 4 q points. It is creating 8 dynamical matrices as shown below.<br><br>Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points<br>


     (   8q-points):<br>       N         xq(1)         xq(2)         xq(3)<br>       1   0.000000000   0.000000000   0.000000000<br>       2  -0.250000000   0.250000000  -0.250000000<br>       3   0.500000000  -0.500000000   0.500000000<br>


       4   0.000000000   0.500000000   0.000000000<br>       5   0.750000000  -0.250000000   0.750000000<br>       6   0.500000000   0.000000000   0.500000000<br>       7   0.000000000  -1.000000000   0.000000000<br>       8  -0.500000000  -1.000000000   0.000000000<br>


<br><br> For q = (   0.5000000   0.0000000   0.5000000 ) matrices the CRASH file  is showing as below<br><br><br>    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         3<br>

     from broyden : error #         3<br>     factorization<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>After this, the calculations are stopped.<br><br> My input file is like below<br>

<br>cat > $<a href="http://NAME.scf.fit.in">NAME.scf.fit.in</a> << EOF<br>&control<br>calculation = 'scf',<br>prefix = 'X<br>outdir = './tmp/'<br>pseudo_dir = '/home/pseudo/'<br>/<br>

&system<br>ibrav = 2,<br>celldm(1) = 11.62368,<br>nat = 4,<br>ntyp = 3,<br>occupations = 'smearing',<br>smearing = 'methfessel-paxton',<br>ecutwfc =40,<br>degauss = 0.08,<br>ecutrho =400.0,<br>la2F = .true.,    <br>

/<br>&electrons<br>diagonalization='david'<br>mixing_mode = 'plain'<br>mixing_beta = 0.7,<br>conv_thr =  1.0d-8 <br>/<br><br>K_POINTS (automatic)<br>8 8 8 0 0 0      <br>EOF<br>mpirun -np 4  $PW_COMMAND < $<a href="http://NAME.scf.fit.in">NAME.scf.fit.in</a> > $NAME.scf.fit.out <br>

<br>cat > $<a href="http://NAME.scf.in">NAME.scf.in</a> << EOF<br>&control<br>calculation = 'scf',<br>prefix = '$NAME'<br>outdir = './tmp/'<br>pseudo_dir = '/home/pseudo/'<br>
/<br>
&system<br>ibrav = 2,<br>celldm(1) = 11.62368,<br>nat = 4,<br>ntyp = 3,<br>occupations = 'smearing',<br>smearing = 'methfessel-paxton',<br>ecutwfc = 40,<br>degauss = 0.08,<br>ecutrho =400.0,<br>/<br>&electrons<br>

diagonalization='david'<br>mixing_mode = 'plain'<br>mixing_beta = 0.7,<br>conv_thr =  1.0d-8 <br>/<br>ATOMIC_SPECIES<br><br>ATOMIC_POSITIONS (alat)<br><br>K_POINTS (automatic)<br>4 4 4 0 0 0    <br>EOF<br>

mpirun -np 4  $PW_COMMAND < $<a href="http://NAME.scf.in">NAME.scf.in</a> > $NAME.scf.out<br><br><br>#phonons at Gamma<br>cat > $<a href="http://NAME.ph.in">NAME.ph.in</a> << EOF<br>Electron-phonon coefficient for X<br>

 &inputph<br>  tr2_ph=1.0d-16,<br>  prefix='$NAME',<br>  fildvscf='X',<br>  amass(1)=xxx,<br>  amass(2)=xxxx,<br>  amass(3)=xxxx,<br>  outdir='./tmp/',<br>  fildyn='$NAME.dyn',<br>  alpha_mix(1)=0.1,<br>

  elph =.true.,<br>  trans=.true.,<br>  ldisp=.true.,<br>  nq1=4, nq2=4, nq3=4<br>/<br>EOF<br>mpirun -np 4  $PH_COMMAND < $<a href="http://NAME.ph.in">NAME.ph.in</a> > $NAME.ph.out<br><br> <br><br>This is happening for this dynamical matrix only. Can i know what is the reason? and how to resolve it?.<br>

<br><br>-- <br><br>