<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Justin, <div class=""><br class=""></div><div class="">please sent the output, i.e. in particular during the OT loop for better assistance. </div><div class="">Typical, hints may be: </div><div class="">(i) set EPS_DEFAULT to 1.0E-12</div><div class="">(ii) reduce MAX_SCF in the inner OT loop to <a href="http://s.th" class="">s.th</a>. more reasonable than 40-50. </div><div class="">(iii) reduce stepsize to 0.1 or lower</div><div class="">(iv) use different PRECONDITIONER such as FULL_ALL to together with </div><div class="">ENERGY_GAP 0.0001</div><div class="">(v) use CG instead of DIIS </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 25.08.2022 um 09:47 schrieb zhouk...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:zhoukedoit@gmail.com" class="">zhoukedoit@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Here is the input and structure file.<br class=""><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月25日星期四 UTC+8 15:45:28<zhouk...@<a href="http://gmail.com" class="">gmail.com</a>> 写道：<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear all,<div class=""><br class=""></div><div class="">Now I am simulation the MXene (Ti3C2O2)+water system. But SCF can not converge. </div><div class="">The initial structure is from the MD simulation using VASP (PBE+D3) and thus the problem is not from bad positions of atoms.</div><div class=""><br class=""></div><div class="">Can anyone give me some suggestions?<br class=""></div><div class=""><br class=""></div><div class=""><div class="">Best,</div><div class="">Justin</div></div><div class="">-----------------------------------------------------------------</div><div class="">&FORCE_EVAL<br class=""> ! the electronic structure part of CP2K is named Quickstep<br class=""> METHOD Quickstep<br class=""> STRESS_TENSOR ANALYTICAL<br class=""> &DFT<br class=""> BASIS_SET_FILE_NAME ./BASIS_MOLOPT <br class=""> POTENTIAL_FILE_NAME ./POTENTIAL <br class=""> WFN_RESTART_FILE_NAME ./MX-RESTART.wfn<br class=""> &MGRID<br class=""> CUTOFF [Ry] 400 <br class=""> &END<br class=""> &QS<br class=""> ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme).<br class=""> METHOD GPW <br class=""> ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron,<br class=""> ! sets reasonable values for all other thresholds.<br class=""> EPS_DEFAULT 1.0E-10 <br class=""> ! used for MD, the method used to generate the initial guess.<br class=""> EXTRAPOLATION ASPC <br class=""> EXTRAPOLATION_ORDER 4<br class=""> &END<br class=""><br class=""> &POISSON<br class=""> PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and a wavelet solver<br class=""> &END<br class=""> &PRINT<br class=""> ! output atomic charge<br class=""> &MULLIKEN <br class=""> ! FILENAME ${SYSTEM}<br class=""> &EACH<br class=""> MD 10<br class=""> &END EACH<br class=""> &END MULLIKEN<br class=""> ! output others <br class=""> &END<br class=""> ! use the OT METHOD for robust and efficient SCF, suitable for all non-metallic systems.<br class=""> &SCF <br class=""> SCF_GUESS RESTART !!!#####ATOMIC ! can be used to RESTART an interrupted calculation<br class=""> MAX_SCF 1000<br class=""> EPS_SCF 1.0E-7 <br class=""> &OUTER_SCF ! repeat the inner SCF cycle 10 times<br class=""> MAX_SCF 10<br class=""> EPS_SCF 1.0E-7<br class=""> &END<br class=""><br class=""> &OT ON<br class=""> MINIMIZER DIIS<br class=""> &END OT<br class=""><br class=""><br class=""><br class=""> &END SCF<br class=""><br class=""> ! specify the exchange and correlation treatment<br class=""> &XC<br class=""> ! use a PBE functional <br class=""> &XC_FUNCTIONAL PBE<br class=""> &END XC_FUNCTIONAL<br class=""> ! adding Grimme's D3 correction (by default without C9 terms) <br class=""> &VDW_POTENTIAL<br class=""> POTENTIAL_TYPE PAIR_POTENTIAL <br class=""> &PAIR_POTENTIAL<br class=""> PARAMETER_FILE_NAME dftd3.dat<br class=""> TYPE DFTD3<br class=""> REFERENCE_FUNCTIONAL PBE<br class=""> &END<br class=""> &END VDW_POTENTIAL<br class=""><br class=""> &XC_GRID<br class=""> XC_SMOOTH_RHO NN50<br class=""> XC_DERIV NN50_SMOOTH<br class=""> &END<br class=""><br class=""> &END XC<br class=""> &END DFT<br class=""><br class=""> <br class=""> ! description of the system<br class=""> &SUBSYS<br class=""> &CELL <br class=""> ! unit cells that are orthorhombic are more efficient with CP2K<br class=""> ABC [angstrom] 12.0944890976000003 10.4741353988999997 16.2000007629000002<br class=""> &END CELL<br class=""><br class=""> ! atom coordinates can be in the &COORD section,<br class=""> ! or provided as an external file.<br class=""> &TOPOLOGY<br class=""> COORD_FILE_NAME <a href="http://MX-wt.xyz" class="">MX-wt.xyz</a> <br class=""> COORD_FILE_FORMAT XYZ<br class=""> &END<br class=""><br class=""> ! MOLOPT basis sets are fairly costly,<br class=""> ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements<br class=""> ! their contracted nature makes them suitable<br class=""> ! for condensed and gas phase systems alike.<br class=""><br class=""> &KIND C<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH <br class=""> POTENTIAL GTH-PBE<br class=""> &END KIND<br class=""> &KIND Ti<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH <br class=""> POTENTIAL GTH-PBE<br class=""> &END KIND<br class=""> &KIND H<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH <br class=""> POTENTIAL GTH-PBE<br class=""> &END KIND<br class=""> &KIND O<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH <br class=""> POTENTIAL GTH-PBE<br class=""> &END KIND<br class=""> &KIND Li<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH<br class=""> POTENTIAL GTH-PBE<br class=""> &END KIND<br class=""> &END SUBSYS<br class="">&END FORCE_EVAL<br class=""></div><div class=""><br class=""></div><div class="">-----------------------</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:9dbefe6e-a775-4b28-b71e-1216906f9107"><eq.inp></span><span id="cid:a274ba59-55f1-4a34-bf97-de9253a83a8d"><<a href="http://MX-wt.xyz" class="">MX-wt.xyz</a>></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
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