solar12138 发表于 2025-6-7 21:54 算导体要开smearing。并且这么小晶胞还不考虑k点根本没法用。太缺乏第一性原理计算常识。PS：十分推荐通过北京科音CP2K第一性原理计算培训班http://www.keinsci.com/KFP真正系统学一遍，免得犯各种低级错误 |
sobereva 发表于 2025-6-5 00:40 老师我的CP2K的输入文件是这样，我之前没有使用过CP2K，十分抱歉因为一些很低级的问题打扰到老师 #Generated by Multiwfn (http://sobereva.com/multiwfn) &GLOBAL PROJECT top-cu PRINT_LEVEL LOW RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 10.14860000 0.00000000 0.00000000 B 0.00000000 10.14860000 0.00000000 C 0.00000000 0.00000000 23.38209900 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) &END CELL &COORD Cu 0.00000000 0.00000000 3.48814153 Cu 2.53715000 2.53715000 3.48814153 Cu 0.00010149 10.14854926 7.03228318 Cu 2.53767773 2.53751535 7.01939965 Cu 2.53715000 0.00000000 3.48814153 Cu 10.14860000 2.53715000 3.48814153 Cu 2.54084409 10.14847822 7.02438004 Cu 0.00025372 2.54057008 7.02433327 Cu 3.80572500 1.26857500 1.69426689 Cu 1.26857500 3.80572500 1.69426689 Cu 3.80616139 1.27134557 5.27444036 Cu 1.27171092 3.80593812 5.27434684 Cu 1.26857500 1.26857500 1.69426689 Cu 3.80572500 3.80572500 1.69426689 Cu 1.26745865 1.26718464 5.27663828 Cu 3.81778154 3.81716247 5.28699655 Cu 5.07430000 0.00000000 3.48814153 Cu 7.61145000 2.53715000 3.48814153 Cu 5.07447253 10.14832599 7.02664810 Cu 7.61143985 2.53722104 7.01907230 Cu 7.61145000 0.00000000 3.48814153 Cu 5.07430000 2.53715000 3.48814153 Cu 7.60809081 10.14846807 7.02440342 Cu 5.07441163 2.51765454 7.03562682 Cu 8.88002500 1.26857500 1.69426689 Cu 6.34287500 3.80572500 1.69426689 Cu 8.88154729 1.26711360 5.27649799 Cu 6.33190436 3.81683772 5.28624832 Cu 6.34287500 1.26857500 1.69426689 Cu 8.88002500 3.80572500 1.69426689 Cu 6.34263143 1.27131512 5.27448713 Cu 8.87735592 3.80599901 5.27444036 Cu 0.00000000 5.07430000 3.48814153 Cu 2.53715000 7.61145000 3.48814153 Cu 0.00050743 5.07420866 7.02641428 Cu 2.53779951 7.61085123 7.01951656 Cu 2.53715000 5.07430000 3.48814153 Cu 10.14860000 7.61145000 3.48814153 Cu 2.51857806 5.07422896 7.03539300 Cu 0.00025372 7.60785740 7.02430989 Cu 3.80572500 6.34287500 1.69426689 Cu 1.26857500 8.88002500 1.69426689 Cu 3.81791347 6.33089965 5.28732390 Cu 1.26749925 8.88121239 5.27670843 Cu 1.26857500 6.34287500 1.69426689 Cu 3.80572500 8.88002500 1.69426689 Cu 1.27173121 6.34254010 5.27434684 Cu 3.80615124 8.87698042 5.27439360 Cu 5.07430000 5.07430000 3.48814153 Cu 7.61145000 7.61145000 3.48814153 Cu 5.07494951 5.07410718 7.12665334 Cu 7.61130792 7.61109480 7.01925936 Cu 7.61145000 5.07430000 3.48814153 Cu 5.07430000 7.61145000 3.48814153 Cu 7.63119918 5.07422896 7.03550991 Cu 5.07442178 7.63036699 7.03555668 Cu 8.88002500 6.34287500 1.69426689 Cu 6.34287500 8.88002500 1.69426689 Cu 8.87733562 6.34248935 5.27444036 Cu 6.34267203 8.87702101 5.27441698 Cu 6.34287500 6.34287500 1.69426689 Cu 8.88002500 8.88002500 1.69426689 Cu 6.33176228 6.33121426 5.28659906 Cu 8.88151684 8.88128343 5.27656814 C 5.09327788 5.06529819 8.95807962 O 5.09772297 5.06269000 10.11677954 &END COORD &KIND Cu ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH-q11 POTENTIAL GTH-PBE &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-SR-GTH-q4 POTENTIAL GTH-PBE &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME top-cu-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 400 REL_CUTOFF 55 &END MGRID &SCF MAX_SCF 128 EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess # IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1 &DIAGONALIZATION ALGORITHM STANDARD #Algorithm for diagonalization &END DIAGONALIZATION &MIXING #How to mix old and new density matrices METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme &END MIXING ADDED_MOS -1 #Number of virtual MOs to solve &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never &END RESTART &END PRINT &END SCF &MO_MOLDEN #Exporting .molden file containing wavefunction information NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9 &END MO_MOLDEN &END PRINT &END DFT &FORCES ON #Print atomic forces &END FORCES &END PRINT &END FORCE_EVAL |
molden文件有严重问题，居然轨道能量从大变小了，下图第一列是行号
怀疑你做了什么魔幻的事，诸如自行合并molden文件。要么就是CP2K的bug，没CP2K输入文件没法判断 |
sobereva 发表于 2025-6-4 16:48 老师老师，我压缩后传到网盘了  ，太麻烦老师了 |
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Multiwfn FAQ http://sobereva.com/452 搜 闪退 具体通过网盘提供压缩后的molden文件才能判断 |
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