<div dir="ltr">Hi,<div>the Poisson solver you are using looks wrong. Start using a xyz periodicity with enough vacuum space.</div><div>regards</div><div>Marcella</div><div><br><br>On Thursday, March 2, 2017 at 1:38:03 AM UTC+1, Amin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi folks, I've got a problem with my results. I'm trying to replicate the results of a calculation done by VASP in CP2K but there is a major difference between outcomes.<div>I want to determine <b>adsorption energy of a Co2 molecule on Anatase (001) surface</b>. Adsorption energy achieved by CP2k for me is too low (almost 1/4 of the actual results!). I'm totally new in CP2K and I don't know what is wrong with my calculation. </div><div>Could you please take a look to my input and XYZ files and let me know what is the problem with them? </div><div><br></div><div>Here is my input file:<br><br></div><div><div>&GLOBAL</div><div> PROJECT Chemisorption-newconf</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL LOW</div><div> EXTENDED_FFT_LENGTHS</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep </div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> LSD</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div><span style="white-space:pre"> </span>CUTOFF 800</div><div><span style="white-space:pre"> </span>REL_CUTOFF 60</div><div> &END MGRID</div><div> &QS</div><div><span style="white-space:pre"> </span>METHOD GPW</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 1.0E-12</div><div> &END QS</div><div> &POISSON</div><div><span style="white-space:pre"> </span>PERIODIC XY</div><div><span style="white-space:pre"> </span>POISSON_SOLVER MT</div><div> &END POISSON</div><div> &SCF </div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 100</div><div> &OT</div><div><span style="white-space:pre"> </span>PRECONDITIONER FULL_ALL</div><div><span style="white-space:pre"> </span>MINIMIZER CG</div><div> &END OT</div><div> &OUTER_SCF</div><div><span style="white-space:pre"> </span>MAX_SCF 20</div><div><span style="white-space:pre"> </span>EPS_SCF 1.0E-6</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &XC </div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div><span style="white-space:pre"> </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>&PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>TYPE DFTD3(BJ)</div><div><span style="white-space:pre"> </span>REFERENCE_FUNCTIONAL PBE</div><div><span style="white-space:pre"> </span>CALCULATE_C9_TERM .FALSE.</div><div><span style="white-space:pre"> </span>PARAMETER_FILE_NAME dftd3.dat</div><div><span style="white-space:pre"> </span>R_CUTOFF 15.0</div><div><span style="white-space:pre"> </span>&END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 7.569 7.569 24.0000</div><div> PERIODIC XY </div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_FORMAT XYZ</div><div> COORD_FILE_NAME ./Anatase001-48.xyz</div><div> &END</div><div> &KIND C</div><div> ELEMENT C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND </div><div> &KIND Ti</div><div> ELEMENT Ti</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q12</div><div> &END KIND</div><div> &KIND O</div><div> ELEMENT O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &END SUBSYS</div><div> &PRINT</div><div><span style="white-space:pre"> </span>&TOTAL_NUMBERS ON</div><div><span style="white-space:pre"> </span>&END TOTAL_NUMBERS</div><div> &END PRINT</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div><span style="white-space:pre"> </span>&GEO_OPT</div><div><span style="white-space:pre"> </span> OPTIMIZER BFGS</div><div><span style="white-space:pre"> </span> MAX_FORCE 4.50000000E-004</div><div><span style="white-space:pre"> </span>&END</div><div><span style="white-space:pre"> </span>&CONSTRAINT</div><div><span style="white-space:pre"> </span> &FIXED_ATOMS</div><div><span style="white-space:pre"> </span>LIST 0..23</div><div><span style="white-space:pre"> </span> &END FIXED_ATOMS</div><div><span style="white-space:pre"> </span>&END CONSTRAINT</div><div>&END MOTION</div></div><div><br></div><div><br></div><div>Coordinate file (XYZ):</div><div><br></div><div><div>51</div><div>O 1.158669e-16 1.892250e+00 1.580516e+00 0.00000 0.25000 0.06585</div><div>O 1.158669e-16 5.676750e+00 1.580516e+00 0.00000 0.75000 0.06585</div><div>O 3.784500e+00 1.892250e+00 1.580516e+00 0.50000 0.25000 0.06585</div><div>O 3.784500e+00 5.676750e+00 1.580516e+00 0.50000 0.75000 0.06585</div><div>Ti 0.000000e+00 0.000000e+00 1.979545e+00 0.00000 0.00000 0.08248</div><div>Ti 0.000000e+00 3.784500e+00 1.979545e+00 0.00000 0.50000 0.08248</div><div>Ti 3.784500e+00 0.000000e+00 1.979545e+00 0.50000 0.00000 0.08248</div><div>Ti 3.784500e+00 3.784500e+00 1.979545e+00 0.50000 0.50000 0.08248</div><div>O 1.892250e+00 -1.158669e-16 2.378575e+00 0.25000 -0.00000 0.09911</div><div>O 1.892250e+00 3.784500e+00 2.378575e+00 0.25000 0.50000 0.09911</div><div>O 5.676750e+00 -1.158669e-16 2.378575e+00 0.75000 -0.00000 0.09911</div><div>O 5.676750e+00 3.784500e+00 2.378575e+00 0.75000 0.50000 0.09911</div><div>O 0.000000e+00 0.000000e+00 3.959091e+00 0.00000 0.00000 0.16496</div><div>O 0.000000e+00 3.784500e+00 3.959091e+00 0.00000 0.50000 0.16496</div><div>O 3.784500e+00 0.000000e+00 3.959091e+00 0.50000 0.00000 0.16496</div><div>O 3.784500e+00 3.784500e+00 3.959091e+00 0.50000 0.50000 0.16496</div><div>Ti 1.892250e+00 -1.158669e-16 4.358120e+00 0.25000 -0.00000 0.18159</div><div>Ti 1.892250e+00 3.784500e+00 4.358120e+00 0.25000 0.50000 0.18159</div><div>Ti 5.676750e+00 -1.158669e-16 4.358120e+00 0.75000 -0.00000 0.18159</div><div>Ti 5.676750e+00 3.784500e+00 4.358120e+00 0.75000 0.50000 0.18159</div><div>O 1.892250e+00 1.892250e+00 4.757150e+00 0.25000 0.25000 0.19821</div><div>O 1.892250e+00 5.676750e+00 4.757150e+00 0.25000 0.75000 0.19821</div><div>O 5.676750e+00 1.892250e+00 4.757150e+00 0.75000 0.25000 0.19821</div><div>O 5.676750e+00 5.676750e+00 4.757150e+00 0.75000 0.75000 0.19821</div><div>O 1.892250e+00 -1.158669e-16 6.337666e+00 0.25000 -0.00000 0.26407</div><div>O 1.892250e+00 3.784500e+00 6.337666e+00 0.25000 0.50000 0.26407</div><div>O 5.676750e+00 -1.158669e-16 6.337666e+00 0.75000 -0.00000 0.26407</div><div>O 5.676750e+00 3.784500e+00 6.337666e+00 0.75000 0.50000 0.26407</div><div>Ti 1.892250e+00 1.892250e+00 6.736695e+00 0.25000 0.25000 0.28070</div><div>Ti 1.892250e+00 5.676750e+00 6.736695e+00 0.25000 0.75000 0.28070</div><div>Ti 5.676750e+00 1.892250e+00 6.736695e+00 0.75000 0.25000 0.28070</div><div>Ti 5.676750e+00 5.676750e+00 6.736695e+00 0.75000 0.75000 0.28070</div><div>O 1.158669e-16 1.892250e+00 7.135725e+00 0.00000 0.25000 0.29732</div><div>O 1.158669e-16 5.676750e+00 7.135725e+00 0.00000 0.75000 0.29732</div><div>O 3.784500e+00 1.892250e+00 7.135725e+00 0.50000 0.25000 0.29732</div><div>O 3.784500e+00 5.676750e+00 7.135725e+00 0.50000 0.75000 0.29732</div><div>O 1.892250e+00 1.892250e+00 8.716241e+00 0.25000 0.25000 0.36318</div><div>O 1.892250e+00 5.676750e+00 8.716241e+00 0.25000 0.75000 0.36318</div><div>O 5.676750e+00 1.892250e+00 8.716241e+00 0.75000 0.25000 0.36318</div><div>O 5.676750e+00 5.676750e+00 8.716241e+00 0.75000 0.75000 0.36318</div><div>Ti 1.158669e-16 1.892250e+00 9.115270e+00 0.00000 0.25000 0.37980</div><div>Ti 1.158669e-16 5.676750e+00 9.115270e+00 0.00000 0.75000 0.37980</div><div>Ti 3.784500e+00 1.892250e+00 9.115270e+00 0.50000 0.25000 0.37980</div><div>Ti 3.784500e+00 5.676750e+00 9.115270e+00 0.50000 0.75000 0.37980</div><div>O 0.000000e+00 0.000000e+00 9.514300e+00 0.00000 0.00000 0.39643</div><div>O 0.000000e+00 3.784500e+00 9.514300e+00 0.00000 0.50000 0.39643</div><div>O 3.784500e+00 0.000000e+00 9.514300e+00 0.50000 0.00000 0.39643</div><div>O 3.784500e+00 3.784500e+00 9.514300e+00 0.50000 0.50000 0.39643</div><div>O 3.017273e+00 1.892272e+00 9.876240e+00 0.39864 0.25000 0.41151</div><div>O 7.672272e-01 1.892228e+00 9.876240e+00 0.10136 0.25000 0.41151</div><div>C 1.892250e+00 1.892250e+00 9.876240e+00 0.25000 0.25000 0.41151</div></div><div><br></div><div><br></div></div></blockquote></div></div>