Dear PWScf Users,<br>I try to do the dielectric tensor calculations. At first I did the scf-calculation after that I used the code epsilon.x. This code didn't find files created by the scf calculation (*.save in outdir). <br>
Why such a problem occurs?<br><br>My input files is as following:<br><br>: scf<br><br> &CONTROL<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='gr'<br> pseudo_dir = '/home/olya/espresso-4.0.3/pseudo/',<br>
outdir='/home/olya/espresso-4.0.3/work/eps/tmp/'<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1)= 1.0<br> nat = 4,<br> ntyp = 1,<br> ecutwfc = 16.0,<br> nbnd = 16,<br> /<br> &ELECTRONS<br>
conv_thr = 1.0d-8<br> mixing_beta = 0.7<br> /<br> ATOMIC_SPECIES<br> C 12.011000 C.pz-vbc.UPF <br> CELL_PARAMETERS <br> 4.0279528 2.325539 0.000000 <br> 4.0269528 -2.325539 0.000000 <br> 0.000000 0.000000 12.62333 <br>
ATOMIC_POSITIONS angstrom<br> C 0 0.00000 0.000000 <br> C 0.333333 0.3333333 0.000000 <br> C 0.000000 0.000000 0.5000000 <br> C 0.6666666666 -0.3333333 0.5000000 <br>K_POINTS {automatic}<br>
18 18 18 0 0 0<br><br>: epsilon<br><br>&inputpp<br> outdir='home/olya/espresso-4.0.3/work/eps/tmp/'<br> prefix='gr'<br> calculation='eps'<br>/<br>&energy_grid<br> smeartype='gauss'<br>
intersmear=0.1360d0<br> intrasmear=0.0d0<br> wmax=30.0d0<br> wmin=0.0d0<br> nw=600<br> shift=0.0d0<br>/<br><br>error:<br><br> from pp_check_file : error # 2<br> file home/olya/espresso-4.0.3/work/eps/tmp/gr.save not found<br>
<br><br><br>Thank you.<br><br>Best wishes,<br>Olga<br>