<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Hi, Matthias,</div><div>Thanks for your suggestions.</div><div><br></div><div>Jianfeng Jia</div><br><br><br><br><div></div><div id="divNeteaseMailCard"></div><br>ÔÚ 2014-12-16 18:19:36£¬"Matthias Krack" <matth...@psi.ch> дµÀ£º<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div dir="ltr">Dear ?,<br><br>you are performing a calculation mixing pseudopotential and all-electron atoms. Technically this is in principle feasible, but might need some special care. The structure of the employed basis sets is quite different and they are possibly not well compatible. Therefore I would suggest to use only one atomic potential type initially.<br><br>Matthias<br><br>On Thursday, 11 December 2014 05:15:58 UTC+1, jjf...@yahoo.com.cn wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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></span></span></blockquote></div>
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