<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear all, </div><div><br></div><div>I use CP2K to optimize a strucutre with Carbon, Ti, and hydrogen molecule. I found that the optimizing Ti-H bond length is unreasonable, namely too short (=0.8A or shorter). Below is my input file. I use the gapw method, with all basis set for Ti and H. Anyone, please help.</div><div><br></div><div><div> &GLOBAL</div><div> PRINT_LEVEL LOW</div><div> PROJECT_NAME C-Ti-Frame</div><div> RUN_TYPE GEO_OPT</div><div> &END GLOBAL</div><div> &MOTION</div><div> &GEO_OPT</div><div> OPTIMIZER BFGS</div><div> STEP_START_VAL 1</div><div> &END GEO_OPT</div><div> &END MOTION</div><div> &FORCE_EVAL</div><div> METHOD QS</div><div> STRESS_TENSOR ANALYTICAL</div><div> &DFT</div><div> BASIS_SET_FILE_NAME /BASIS_MOLOPT</div><div> BASIS_SET_FILE_NAME /EMSL_BASIS_SETS</div><div> POTENTIAL_FILE_NAME /POTENTIAL</div><div> &SCF</div><div> MAX_SCF 40</div><div> EPS_SCF 4.9999999999999999E-07</div><div> CHOLESKY INVERSE</div><div> ADDED_MOS 500</div><div> &DIAGONALIZATION T</div><div> &END DIAGONALIZATION</div><div> &OUTER_SCF T</div><div> OPTIMIZER DIIS</div><div> EPS_SCF 4.9999999999999999E-07</div><div> EXTRAPOLATION_ORDER 4</div><div> MAX_SCF 40</div><div> &END OUTER_SCF</div><div> &SMEAR T</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE 3.0000000000000000E+02</div><div> &END SMEAR</div><div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 1.0000000000000001E-01</div><div> BETA 1.5000000000000000E+00</div><div> NBUFFER 8</div><div> &END MIXING</div><div> &END SCF</div><div> &QS</div><div> METHOD GAPW</div><div> EPS_DEFAULT 1.0E-12</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 4.0000000000000000E+02</div><div> &END MGRID</div><div> &XC</div><div> DENSITY_CUTOFF 1.0000000000000000E-10</div><div> GRADIENT_CUTOFF 1.0000000000000000E-10</div><div> TAU_CUTOFF 1.0000000000000000E-10</div><div> &XC_FUNCTIONAL NO_SHORTCUT</div><div> &PBE T</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> R_CUTOFF 9.0000000000000000E+00</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME /home/jiajf/cp2k/dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> EPS_CN 9.9999999999999995E-07</div><div> CALCULATE_C9_TERM T</div><div> REFERENCE_C9_TERM T</div><div> LONG_RANGE_CORRECTION T</div><div> VERBOSE_OUTPUT F</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &POISSON</div><div> POISSON_SOLVER PERIODIC</div><div> PERIODIC XYZ</div><div> &END POISSON</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> A 1.2773500000000000E+01 0.0000000000000000E+00 0.00000000000</div><div> B 8.4793081387415967E-02 1.2751218074495817E+01 0.00000000000</div><div> C -2.1792662065428217E-01 -1.2637851119246339E-02 2.37374962985</div><div>3E+01</div><div> PERIODIC XYZ</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END CELL</div><div> &COORD</div><div>*****************</div><div><div>C 6.6865995553 5.6251660752 -0.0871163990</div><div>C 6.7242227401 4.9511924775 1.1449757632</div><div>C 6.5777216263 7.7376636487 1.1726198974</div><div>C 6.6297072310 7.0814888144 -0.0668105888</div><div>C 6.5353849460 9.8728281044 -0.0636533995</div><div>C 6.5306160253 9.1608850292 1.1964068442</div><div>C 6.5002411941 9.8731693808 2.4400103778</div><div>Ti 6.2820857148 3.2632219485 4.4485546646</div><div>Ti 6.4986804838 9.6347584532 4.5705895925</div><div>C 6.5446939238 1.4006241243 -0.0886521451</div><div>C 6.4812738821 0.6999355490 1.1486255587</div><div>C 6.6318427586 3.5402943165 1.1564625952</div><div>C 6.6145167470 2.8299129959 -0.0955217447</div><div>C 6.5191329702 12.0172383140 1.1591839066</div><div>C 6.5368744266 11.3047018556 -0.0684576946</div><div>C 6.4787966846 11.2951773752 2.3901114546</div><div>C 6.4606066921 1.4382515033 2.3597843994</div><div>C 6.5224458804 2.8579460232 2.4058335958</div><div>C 6.3568039279 0.7313548915 3.5944109424</div><div>C 6.4372121849 12.0465597809 3.6154113224</div><div>C 6.2681494778 1.2834002896 4.8986220999</div><div>C 6.3893232407 11.5775738193 4.9572555907</div><div>Ti 6.8645357439 6.2792763524 2.7763456775</div><div>H 4.3701369146 3.5259830659 4.3747150020</div><div>H 4.5297809282 3.1029991458 3.6988464061</div><div>H 8.1016906268 3.5835917040 4.9306534991</div><div>H 8.1566038202 3.0523186034 4.3049616261</div><div>H 8.4038589474 9.4822049065 4.6507196624</div><div>H 8.2684023116 9.8439222390 3.9258913005</div><div>H 4.6525297302 9.2676703979 4.9226287722</div><div>H 4.6202957238 9.7740790316 4.2765131444</div><div>H 8.3899576921 7.3617957398 3.2835758699</div><div>H 8.2438600726 7.6347349510 2.5340487061</div><div>H 5.1591293380 4.9751926351 2.4168409499</div><div>H 5.1740209328 5.1159865766 3.2057014455</div><div>H 5.7699538111 7.7904197214 2.4278524484</div><div>H 5.9202121388 7.5983452308 3.2085701322</div><div>H 8.4432098040 5.2648978820 3.2247509399</div><div>H 8.2945983693 5.0169850579 2.4661259234</div><div>H 7.1528916606 8.5531964565 5.9220965764</div><div>H 6.2772561894 8.4619549630 5.9905268225</div><div>H 6.4755011466 4.3142176542 6.0595386165</div><div>H 5.6551942078 4.2963632601 5.9515897651</div><div>H 5.6303192753 6.3997981782 3.8937939775</div><div>H 7.6750914376 6.2751813612 4.3225357009</div></div><div>*****************</div><div> UNIT angstrom</div><div> SCALED F</div><div> &END COORD</div><div> &KIND Ti</div><div> BASIS_SET Ahlrichs-def2-QZVP</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET Ahlrichs-def2-QZVP</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &TOPOLOGY</div><div> MULTIPLE_UNIT_CELL 1 1 1</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div> &END FORCE_EVAL</div></div><div><br></div><div><br></div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>