<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear James, <div class=""><br class=""></div><div class="">please have a look at the keyword FORCE_EVAL / DFT / CHARGE</div><div class="">for charged systems. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 11.09.2019 um 16:43 schrieb James <<a href="mailto:pegg....@gmail.com" class="">pegg....@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">As an example. I wish to perform a non-periodic geometry relaxation of the [N(CH3)4]+ molecule. I have been unable to find any documentation for a simple example.</div><div class=""><br class=""></div><div class="">I have used the following input file to relax the standard N(CH3)3 molecule.</div><div class=""><br class=""></div><div class=""> &GLOBAL</div><div class=""> PROJECT CP2K</div><div class=""> RUN_TYPE GEO_OPT</div><div class=""> PRINT_LEVEL LOW</div><div class=""> EXTENDED_FFT_LENGTHS TRUE</div><div class=""> &END GLOBAL</div><div class=""> &FORCE_EVAL</div><div class=""> METHOD QUICKSTEP</div><div class=""> STRESS_TENSOR ANALYTICAL</div><div class=""> &SUBSYS</div><div class=""> &KIND C</div><div class=""> BASIS_SET DZVP-GTH-PBE</div><div class=""> POTENTIAL GTH-PBE-q4</div><div class=""> &END KIND</div><div class=""> &KIND N</div><div class=""> BASIS_SET DZVP-GTH-PBE</div><div class=""> POTENTIAL GTH-PBE-q5</div><div class=""> &END KIND</div><div class=""> &KIND H</div><div class=""> BASIS_SET DZVP-GTH-PBE</div><div class=""> POTENTIAL GTH-PBE-q1</div><div class=""> &END KIND</div><div class=""> &CELL</div><div class=""> ABC 10.0 10.0 10.0</div><div class=""> PERIODIC NONE</div><div class=""> &END CELL</div><div class=""> &TOPOLOGY</div><div class=""> &CENTER_COORDINATES TRUE</div><div class=""> &END CENTER_COORDINATES</div><div class=""> COORD_FILE_NAME NC3H9.xyz</div><div class=""> COORD_FILE_FORMAT XYZ</div><div class=""> &END TOPOLOGY</div><div class=""> &END SUBSYS</div><div class=""> &DFT</div><div class=""> BASIS_SET_FILE_NAME CP2K/Basis_Set/BASIS_SET</div><div class=""> POTENTIAL_FILE_NAME CP2K/Basis_Set/GTH_POTENTIALS</div><div class=""> &POISSON</div><div class=""> PERIODIC NONE</div><div class=""> POISSON_SOLVER WAVELET</div><div class=""> &END POISSON</div><div class=""> &QS</div><div class=""> METHOD GPW</div><div class=""> EPS_DEFAULT 1.0E-8</div><div class=""> EPS_PGF_ORB 1.0E-8</div><div class=""> &END QS</div><div class=""> &MGRID</div><div class=""> CUTOFF 350</div><div class=""> &END MGRID</div><div class=""> &XC</div><div class=""> &XC_FUNCTIONAL PBE</div><div class=""> &END XC_FUNCTIONAL</div><div class=""> &END XC</div><div class=""> &SCF</div><div class=""> SCF_GUESS ATOMIC</div><div class=""> EPS_SCF 1.0E-6</div><div class=""> MAX_SCF 60</div><div class=""> &OT</div><div class=""> MINIMIZER CG</div><div class=""> PRECONDITIONER FULL_SINGLE_INVERSE</div><div class=""> &END OT</div><div class=""> &OUTER_SCF</div><div class=""> EPS_SCF 1.0E-6</div><div class=""> MAX_SCF 10</div><div class=""> &END OUTER_SCF</div><div class=""> &END SCF</div><div class=""> &END DFT</div><div class=""> &PRINT</div><div class=""> &FORCES ON</div><div class=""> &END FORCES</div><div class=""> &END PRINT</div><div class=""> &END FORCE_EVAL</div><div class=""> &MOTION</div><div class=""> &GEO_OPT</div><div class=""> TYPE MINIMIZATION</div><div class=""> MAX_DR 1.0E-03</div><div class=""> MAX_FORCE 1.0E-03</div><div class=""> RMS_DR 1.0E-03</div><div class=""> RMS_FORCE 1.0E-03</div><div class=""> MAX_ITER 200</div><div class=""> OPTIMIZER CG</div><div class=""> &CG</div><div class=""> MAX_STEEP_STEPS 0</div><div class=""> RESTART_LIMIT 9.0E-01</div><div class=""> &END CG</div><div class=""> &END GEO_OPT</div><div class=""> &END MOTION</div><div class=""><br class=""></div><div class="">What would be the best way to amend the input file and the optimal algorithm to use?</div><div class="">Thank you in advance.</div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d1c41ed7-2283-4186-947c-ea4bdcbb6b3c%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/d1c41ed7-2283-4186-947c-ea4bdcbb6b3c%40googlegroups.com</a>.<br class=""> </div></blockquote></div><br class=""></div><br class=""><br class=""><div class=""> <div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div> </div> <br class=""></body></html>