Dear Prof. Dr. Jürg Hutter Thank you for your reply very much. I'm sorry to reply so late. After Using dftd3 software to calculate my system with rpbe d3, we get the following data. Then s6 : 1.0000 S8 : 0.5148 rs6 : 0.8720 rs18 : 1.0000 alpha6 : 14.0000 alpha8 : 16.0000 k1-k3 : 16.0000 1.3333 -4.0000 Cutoff : 94.8683 a.u. CN-Cutoff: : 40.0000 a.u. Then I changed &XC section of the inp file to the following, and the simulation worked normally. &XC FUNCTIONAL_ROUTINE NEW &XC_FUNCTIONAL &LIBXC FUNCTIONAL GGA_X_RPBE &END LIBXC &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 D3_SCALING 1.0000 0.8720 0.5148 EPS_CN 21.167 R_CUTOFF 50.20 PARAMETER_FILE_NAME ./dftd3.dat REFERENCE_FUNCTIONAL RPBE &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC Best wishes. Zhaoan Chen <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年6月5日星期一 UTC+8 17:43:00<Jürg Hutter> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi some comments on your input and yes, CP2K is not folding back atoms, so they can "move outside" the box. Don't use &XC_POTENTIAL, it is not what you want. Most likely your definition of &XC_FUNCTIONAL is incomplete (you only have exchange, no correlation functional). Don't use LONG_RANGE_CORRECTION: your system is not isotropic (see manual!) See <a href="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3&source=gmail&ust=1686206153736000&usg=AOvVaw3kO3Hvi9KB2suZuH7tIv3b">https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3</a> for a list of parametrized functionals for D3. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of zhaoan chen <<a href data-email-masked rel="nofollow">zz24...@gmail.com</a>> Sent: Sunday, June 4, 2023 5:20 PM To: cp2k Subject: [CP2K:18884] Running NVT AIMD simulation with RPBE D3 in air-water interface system. Dear all, I want to study the Air-Water Interface system, so I build a 15* 15* 30 Å water slab with a periodic box of 15* 15* 71.44 Å. The initial condition was obtained from a GROMACS-NVT simulation with the SPC/E force field. Then I want to run a NVT simulation with RPBE-D3 in CP2K, but I can't find how to add D3 correction with RPBE function. Here is my input file and the snapshot at 6900th frame. I find some water molecules running out of the box. Is my input file correct? I would be very grateful indeed for any help you could give me. Best wishes. Zhaoan Chen My input file setting (section XC) is as follows: ...... &XC FUNCTIONAL_ROUTINE NEW &XC_POTENTIAL ENERGY XC_FUNCTIONAL &END XC_POTENTIAL &XC_FUNCTIONAL &LIBXC FUNCTIONAL GGA_X_RPBE &END LIBXC &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. 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