<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear QE users,</div><div><br></div><div>I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below:</div><div><br></div><blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1"> &lr_input<br>    prefix='Mo_O',<br>    outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'<br>    restart=.false.<br>    max_seconds = 144000,<br> /<br>&lr_dav<br> if_dft_spectrum= .false.<br> num_eign = 16,<br>   num_init = 32,<br>   num_basis_max = 80,<br>   residue_conv_thr = 1.0D-4,<br>   start  = 0.0,<br>   finish = 6,<br>   step   = 2.0D-4,<br>   broadening = 0.005,<br>   reference = 0.5,<br>   p_nbnd_occ  = 8,<br>   p_nbnd_virt = 8,<br>   poor_of_ram  = .false.<br><div>   poor_of_ram2 = .true.</div></blockquote><div><br></div><div>But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message: </div><blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1"><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine diropn (22):<br>     error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     stopping ...</div></blockquote><div><br></div><div>It will be very appreciated if you can solve my problem for me. Thanks.</div><div><br></div><div>Best,</div><div>Weijie Zhou</div><div><br></div><div><br></div><div><br></div><div>----------------------------------------------------------------</div><div>Weijie Zhou</div><div>PhD student</div><div>University of Leeds</div><div>UK</div><div><br></div>