It should be in the &DFT section if I am not mistaken?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op woensdag 25 oktober 2023 om 09:48:04 UTC+2 schreef Marcella Iannuzzi:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear ...<div><br></div><div>the section </div><div> &EXT_RESTART<br> RESTART_FILE_NAME 1x3x3-bm-mb-corrected-1.restart<br> &END EXT_RESTART</div><div>is in the wrong place</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 24, 2023 at 11:51:25 PM UTC+2 Vincent wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px">I am trying to restart a DFT geomeotry optimization to yield the E_DENSITY_CUBE files, but I can't fix this error in my input file. I added the SCF_GUESS RESTART, I added the &EXT_RESTART section and I activated the printing for my .inp file.</span></div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px"><div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px"><br></span></div><div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px">The error I keep getting is shown below:</span></div><div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px"><br></span></div>ERROR: invalid value for enumeration:RESTART</span><br><div><span style="color:rgb(52,53,65);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px"><br></span></div><div>My input file is also given below.</div><div><br></div><div><br>&GLOBAL<br> PROJECT <span style="white-space:pre"> </span>1x3x3-bm-mb-corrected-1<br> RUN_TYPE <span style="white-space:pre"> </span>GEO_OPT<br> PRINT_LEVEL <span style="white-space:pre"> </span>LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QUICKSTEP<br> &SUBSYS<br> &KIND H<br> ELEMENT H<br> BASIS_SET TZVP-MOLOPT-PBE-GTH-q1<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND C<br> ELEMENT C<br> BASIS_SET TZVP-MOLOPT-PBE-GTH-q4<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND P<br> ELEMENT P<br> BASIS_SET TZVP-MOLOPT-PBE-GTH-q5<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND O<br> ELEMENT <span style="white-space:pre"> </span>O<br> BASIS_SET TZVP-MOLOPT-PBE-GTH-q6<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND Ti<br> ELEMENT <span style="white-space:pre"> </span>Ti<br> BASIS_SET TZVP-MOLOPT-PBE-GTH-q12<br> POTENTIAL GTH-PBE-q12<br> &END KIND<br> &CELL<br> CELL_FILE_FORMAT <span style="white-space:pre"> </span>RESTART<br> CELL_FILE_NAME <span style="white-space:pre"> </span>./1x3x3-bm-mb-corrected-1.restart<br> PERIODIC XZ<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_FORMAT RESTART<br> COORD_FILE_NAME <span style="white-space:pre"> </span>./1x3x3-bm-mb-corrected-1.restart<br> &CENTER_COORDINATES<br> &END CENTER_COORDINATES<br> &END TOPOLOGY<br> <br><br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME /data/antwerpen/209/vsc20925/cp2k/data/BASIS_MOLOPT_UZH<br> POTENTIAL_FILE_NAME /data/antwerpen/209/vsc20925/cp2k/data/GTH_POTENTIALS<br> &QS<br> EPS_DEFAULT <span style="white-space:pre"> </span>1.0E-12<br> &END QS<br> &MGRID<br> NGRIDS <span style="white-space:pre"> </span>5<br> CUTOFF <span style="white-space:pre"> </span>1200<br> REL_CUTOFF 40<br> &END MGRID<br> &XC<br> &XC_FUNCTIONAL<br> &PBE<br> &END PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE <span style="white-space:pre"> </span>DFTD3(BJ)<br> PARAMETER_FILE_NAME <span style="white-space:pre"> </span>dftd3.dat<br> REFERENCE_FUNCTIONAL <span style="white-space:pre"> </span>PBE<br> R_CUTOFF <span style="white-space:pre"> </span>15.0<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br> &POISSON<br> POISSON_SOLVER <span style="white-space:pre"> </span>WAVELET<br> PERIODIC <span style="white-space:pre"> </span>XZ<br> &END POISSON<br> &EXT_RESTART<br> RESTART_FILE_NAME 1x3x3-bm-mb-corrected-1.restart<br> &END EXT_RESTART<br><br> &SCF<br> SCF_GUESS <span style="white-space:pre"> </span>RESTART<br> EPS_SCF <span style="white-space:pre"> </span>1.0E-7<br> MAX_SCF 30<br> &OT<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> MINIMIZER DIIS<br> &END OT<br> &OUTER_SCF<br> MAX_SCF 30<br> EPS_SCF 1.0E-7<br> &END OUTER_SCF<br> &PRINT<br> &RESTART SILENT<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &END DFT<br> &PRINT<br> &FORCES SILENT<br> &END FORCES<br> &END PRINT<br>&END FORCE_EVAL<br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> MAX_DR<span style="white-space:pre"> </span>1.0E-03<br> MAX_FORCE<span style="white-space:pre"> </span>1.5E-04<br> RMS_DR<span style="white-space:pre"> </span>5.0E-04<br> RMS_FORCE<span style="white-space:pre"> </span>1.0E-04<br> MAX_ITER<span style="white-space:pre"> </span>500<br> OPTIMIZER<span style="white-space:pre"> </span>BFGS<br> &END GEO_OPT<br> &CONSTRAINT<br> &FIXED_ATOMS<br> LIST 1..36<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &PRINT<br> &TRAJECTORY SILENT<br> FORMAT PDB<br> FILENAME 1x3x3-bm-mb-corrected-1-geo_opt.pdb<br> &E_DENSITY_CUBE<br> STRIDE 1 1 1<br> &END E_DENSITY_CUBE<br> &END TRAJECTORY<br> &RESTART SILENT<br> &END RESTART<br> &END PRINT<br>&END MOTION<br></div><div><br></div><div>Any help?</div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/35510a21-7ee3-4eed-81e0-5a1ff9a7d1d0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/35510a21-7ee3-4eed-81e0-5a1ff9a7d1d0n%40googlegroups.com</a>.<br />