<div dir="ltr">Dear altruists,<div>I am writing the following pw2gw.x code to find the imaginary part of dielectric constant of silicon<div>&inputpp<br>  prefix='si_pg',<br>  outdir='./tmp/',<br>  qplda=.false.,<br>  vxcdiag=.false.,<br>  vkb=.false.,<br>  Emin=0.0,<br>  Emax=25.0,<br>  DeltaE=0.05,<br>/<br></div></div><div><br></div><div>Why is my program crashing with the following error?</div><div>task #         0<br>     from pw2gw : error #      5010<br>     reading inputpp namelist<br></div><div><br></div><div>my scf and nscf codes are as follows-</div><div>scf code-</div><div>&control<br>    calculation = 'scf'<br>    restart_mode='from_scratch'<br>    prefix = 'si_pg'<br>    outdir='./tmp/'<br>    tstress= .true.<br>    tprnfor= .true.<br>    pseudo_dir='../pseudo/'<br>    verbosity         = 'high'<br>    disk_io = 'minimal'<br>/<br>&system<br>    ibrav=2, celldm(1) =10.410909236, <br>    nat=2, ntyp=1,<br>    ecutwfc=40<br>    ecutrho=320<br>    nbnd=8<br>    <br>    ! occupations='smearing', smearing='gaussian',degauss=0.005<br>/<br>&electrons<br>    conv_thr=1e-8<br>    mixing_mode       = 'plain'<br>    mixing_beta       = 0.7d0<br><br>/<br>&ions<br>    ion_dynamics='bfgs',<br>    upscale=10<br>/<br><br>ATOMIC_SPECIES<br> Si  28.0855  Si.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (alat)<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS {automatic}<br>6 6 6 0 0 0<br></div><div><br></div><div>nscf code:</div><div>&control<br>    calculation = 'nscf'<br>    restart_mode='from_scratch'<br>    prefix = 'si_pg'<br>    outdir='./tmp/'<br>    tstress= .true.<br>    tprnfor= .true.<br>    pseudo_dir='../pseudo/'<br>    verbosity         = 'high'<br>    disk_io = 'minimal'<br>/<br>&system<br>    ibrav=2, celldm(1) =10.410909236, <br>    nat=2, ntyp=1,<br>    ecutwfc=40<br>    ecutrho=320<br>    occupations='smearing' , smearing='gaussian',degauss=0.005<br>    nbnd=8<br>    nosym = .TRUE.<br>/<br>&electrons<br>    conv_thr          = 1.0d-8<br>    mixing_mode       = 'plain'<br>    mixing_beta       = 0.7d0<br>/<br>&ions<br>    ion_dynamics='bfgs',<br>    upscale=10<br>/<br><br><br>ATOMIC_SPECIES<br> Si  28.0855   Si.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (alat)<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS {automatic}<br>12 12 12 0 0 0<br>    <br></div><div>Regards</div><div>Fariba Islam</div><div>Bangladesh University of Engineering and Technology</div><div><br></div><div><br></div></div>