<div><div style="  ; ; ;; ">Dear all,</div><div style="  ; ; ;; "><blockquote type="cite" cite="mid:CAJfpnYMHAaUecm=z3owqj3YcAjS6eUMGgALpo6gqW70Oek8iXQ@mail.gmail.com"><div dir="ltr"><div dir="ltr">I am trying to use the cppp.x  <span style="color: rgb(34, 34, 34); white-space: pre-wrap;">code in version QE-6.3</span><span style="color: rgb(34, 34, 34); white-space: pre-wrap;"> to extract data from the CP </span><span style="color: rgb(34, 34, 34); white-space: pre-wrap;">restart and CP trajectory files,but a unknown error has occured.  D</span><font color="#222222" style="line-height: 23.8px;"><span style="white-space: pre-wrap;">ata-file-schema.xml as the </span></font><span style="color: rgb(34, 34, 34); white-space: pre-wrap;"> outfile </span><span style="color: rgb(34, 34, 34); white-space: pre-wrap;">of cp.x was put into tempdir,otherwise,the crash shows an error  that the file cannot be opened.</span></div></div></blockquote><blockquote type="cite" cite="mid:CAJfpnYMHAaUecm=z3owqj3YcAjS6eUMGgALpo6gqW70Oek8iXQ@mail.gmail.com"><div dir="ltr"><div dir="ltr"><span style="color: rgb(34, 34, 34); white-space: pre-wrap; font-family: Verdana;">I have attached my concerned file below.Any help would be appreciated!</span></div><div dir="ltr"><span style="color: rgb(34, 34, 34); white-space: pre-wrap; font-family: Verdana;"><br></span></div><div dir="ltr"><span style="color: rgb(34, 34, 34); white-space: pre-wrap; font-family: Verdana;">INPUT to cp.x:</span></div></div></blockquote>       &control</div><div style="  ; ; ;; ">          title = ' Water Molecule ',</div><div style="  ; ; ;; ">          calculation = 'cp',</div><div style="  ; ; ;; ">          restart_mode = 'from_scratch',</div><div style="  ; ; ;; ">          ndr = 51, ndw = 51, nstep = 50, iprint = 10,</div><div style="  ; ; ;; ">          isave = 100,</div><div style="  ; ; ;; ">          tstress = .TRUE.,</div><div style="  ; ; ;; ">          tprnfor = .TRUE.,</div><div style="  ; ; ;; ">          dt = 5.0d0,</div><div style="  ; ; ;; ">         etot_conv_thr = 1.d-9,</div><div style="  ; ; ;; ">         ekin_conv_thr = 1.d-4,</div><div style="  ; ; ;; ">         prefix = 'h2o_mol'</div><div style="  ; ; ;; ">         pseudo_dir='/public/home/pseudo/',</div><div style="  ; ; ;; ">         outdir='/public/home/<a href="http://h2o.text/tempdir/" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">h2o.text/tem<wbr>pdir/</a>',</div><div style="  ; ; ;; "> /</div><div style="  ; ; ;; ">     &system ibrav = 14,</div><div style="  ; ; ;; ">         celldm(1) = 12.0, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0,</div><div style="  ; ; ;; ">         nat = 3, ntyp = 2, nbnd = 4,</div><div style="  ; ; ;; ">         ecutwfc = 80.0,</div><div style="  ; ; ;; ">         input_dft = 'BLYP'</div><div style="  ; ; ;; "> /</div><div style="  ; ; ;; ">     &electrons emass = 400.d0,</div><div style="  ; ; ;; ">        emass_cutoff = 2.5d0,</div><div style="  ; ; ;; ">       orthogonalization = 'ortho',</div><div style="  ; ; ;; ">       ortho_eps = 5.d-8,</div><div style="  ; ; ;; ">       ortho_max = 15,</div><div style="  ; ; ;; ">       electron_dynamics = 'sd',</div><div style="  ; ; ;; "> /</div><div style="  ; ; ;; ">    &ions ion_dynamics = 'none',</div><div style="  ; ; ;; ">       ion_radius(1) = 0.8d0,</div><div style="  ; ; ;; ">       ion_radius(2) = 0.8d0,</div><div style="  ; ; ;; "> /</div><div style="  ; ; ;; ">   &cell</div><div style="  ; ; ;; ">      cell_dynamics = 'none',</div><div style="  ; ; ;; ">      press = 0.0d0,</div><div style="  ; ; ;; "> /</div><div style="  ; ; ;; ">  ATOMIC_SPECIES</div><div style="  ; ; ;; ">     O 16.0d0 O.blyp-mt.UPF</div><div style="  ; ; ;; ">     H 1.00d0 H.blyp-vbc.UPF</div><div style="  ; ; ;; "><br></div><div style="  ; ; ;; ">  ATOMIC_POSITIONS (bohr)</div><div style="  ; ; ;; ">     O 0.0099 0.0099 0.0000 0 0 0</div><div style="  ; ; ;; ">     H 1.8325 -0.2243 -0.0001 1 1 1</div><div style="  ; ; ;; ">     H -0.2243 1.8325 0.0002 1 1 1</div><div style="  ; ; ;; ">------</div><div style="  ; ; ;; "><blockquote type="cite" cite="mid:CAJfpnYMHAaUecm=z3owqj3YcAjS6eUMGgALpo6gqW70Oek8iXQ@mail.gmail.com"><div dir="ltr"><div dir="ltr"><span style="color: rgb(34, 34, 34); white-space: pre-wrap; font-family: Verdana;">INPUT to cppp.x:</span></div></div></blockquote></div><div style="  ; ; ;; "><div>   &inputpp</div><div>       prefix = 'h2o_mol',</div><div>       outdir='/public/home/<a href="http://h2o.text/tempdir/" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">h2o.text/tem<wbr>pdir/</a>',</div><div>       filout = 'h2o_mol_dens',</div><div>       output='xsf',</div><div>       ndr=51,</div><div>       lcharge=.TRUE.,</div><div>     /</div><div><br></div><div>------</div><div>   THE CRASH OF cppp.x</div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         0</div><div>     from  cppp  : error #         1</div><div>      Cannot open file /public/home/<a href="http://h2o.text/tempdir//h2o_mol_51.save//data-file.xml" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">h2o.text/tem<wbr>pdir//h2o_mo<wbr>l_51.save//d<wbr>ata-file.xml</a></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><div><div>Thank you!</div><div>Best regards,</div></div><div><br></div><div>------</div><div><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US">LU Hailin, </span>Graduate Student</p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US">State Key Laboratory of Mechanical Transmission, Chongqing University</span><span lang="EN-US" style="font-family: Verdana, sans-serif;"><o:p></o:p></span></p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"></p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US">Chongqing 400044, China</span></p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><font face="Times New Roman, serif" style="line-height: 23.8px;"></font></p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US">Email: </span><u><span lang="EN-US"><a href="mailto:415005271@qq.com" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">415005271@qq.com</a></span></u><span lang="EN-US"><o:p></o:p></span></p><p class="MsoNormal" align="left" style="line-height: 17.85pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US">Tel: (+86) <span t="7" data="18362360286" style="border-bottom: 1px dashed rgb(204, 204, 204); z-index: 1;"><span t="7" data="18362360286" style="border-bottom: 1px dashed rgb(204, 204, 204); z-index: 1;">18362360286</span></span></span></p></div></div></div></div>