<br>Dear CP2k users,<br><br> I ran a simple SCF calculation on CO2 and found that its output quadrupole moment (as shown below) apparently does not satisfy the requirement of traceless, i.e., Q(XX)+Q(YY)+Q(ZZ)==0. <br><br>
Does CP2k have its own definition of quadrupole moment rather than the standard one?<br><br> Thanks.<br><br>Hanning Chen<br>Ph.D.<br>Department of Chemistry<br>Northwestern University<br>Evasnton, IL 60201<br> <br><br>
OUTPUT_FILE:<br><br> Reference Point [Bohr] 9.44863138 9.44863173 9.44499632<br> Charges<br> Electronic= -16.0000 Core= 16.0000 Total= 0.0000<br> Dipoles are based on the traditional operator.<br>
Dipole moment [Debye]<br> X= 0.000478093061 Y= -0.000005701601 Z= 0.005608188292 Total= 0.005628532793<br> Quadrupole moment [Debye*Angstrom]<br> XX= -18.812852208659 XY= -0.089714841097 XZ= -0.083871152755<br>
YY= -14.716948452691 YZ= -0.002201287063 ZZ= -14.716586168813<br><br><br><br>INPUT_FILE:<br><br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> &MGRID<br>
CUTOFF 300<br> &END MGRID<br> &QS<br> EPS_DEFAULT 1.0E-12<br> &END QS<br> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-10<br> MAX_SCF 1000<br> &OT<br> MINIMIZER DIIS<br>
PRECONDITIONER FULL_KINETIC<br> &END OT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &POISSON<br> POISSON_SOLVER WAVELET<br>
PERIODIC NONE<br> &END POISSON<br> &PRINT<br> &MOMENTS<br> FILENAME =dipole<br> REFERENCE COM<br> PERIODIC = F<br> MAX_MOMENT 2<br> &END MOMENTS<br> &END PRINT<br>
&END DFT<br> &SUBSYS<br> &CELL<br> ABC 10.0 10.0 10.0<br> PERIODIC NONE<br> &END CELL<br> &COORD<br> C 5.0000000838 5.0000000000 4.9999999999<br> O 3.8098548376 4.9999999994 4.9999999994<br>
O 6.1901450757 5.0000000006 5.0000000006<br> &END COORD<br> &KIND C<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-GTH-PBE<br>
POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT CO2<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br><br>