<div dir="ltr">Hi,<br><br>You should try switching off ADMM purification i.e. setting ADMM_PURIFICATION_METHOD NONE. According to the implementation paper, this is the correct way to obtain MO energies. A direct quote from the implementation paper: "In order to use the eigenvalues of the ADMM Kohn-Sham matrix directly as orbital energies, e.g., to calculate the band gaps of a system, an ADMM scheme without purification needs to be employed." <br><br>You can find TZVP-MOLOPT quality basis sets for Ag, Cs, and In in the <a href="https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_MOLOPT_UCL">BASIS_MOLOPT_UCL</a> file distributed with the trunk version of cp2k if you want to test the effect of using larger primary basis sets.<br><br><br>BR,<br><br>Nico<br><br>maanantai 18. syyskuuta 2017 18.31.50 UTC+3 Xiaoming Wang kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Marcella,<div><br></div><div>Thanks for your reply. I have checked that parameter. Actually, eps_schwarz of 1.0e-10 give quite a small improvement of the band gap, ~0.01 eV. Any other suggestions?</div><div><br></div><div>Best,</div><div>Xiaoming <br><br>On Monday, September 18, 2017 at 11:18:58 AM UTC-4, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi, <div><br></div><div>Your eps_schwarz at 1.0e-6 is far too large.</div><div>The default is 1.0e-10. </div><div><br></div><div>Regards</div><div>Marcella<br><br>On Monday, September 18, 2017 at 5:07:21 PM UTC+2, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>I conducted PBE0 and HSE calculations on a cube of ~10*10*10 (perovskite). For comparison, I also did the calculations using VASP (gamma only). However, to my surprise, the band gap obtained by cp2k is about 0.5 eV (HSE) and 0.8 eV(PBE0) smaller than by vasp. The vasp results agree well with literature. For the cp2k calculations, I have checked the convergence of the cutoffs and auxiliary basis sets. Since for my structure, the only available basis sets is DZVP within BASIS_MOLOPT, thus I could not find a way to increase the primary basis size. But I checked the PBE results with DZVP compared with those of VASP. The difference of the band gap is very small, say only 0.02 eV. So I think the DZVP basis set is OK for my system. The inputs of my calculations are as follows. Could anyone give me some suggestions?</div><div><br></div><div>HSE input:</div><div>------------------------------<wbr>------------------------------<wbr>--------</div><div>&GLOBAL</div><div> PROJECT_NAME CsInAgCl</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> BASIS_SET_FILE_NAME BASIS_ADMM</div><div> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAME -PBE.wfn</div><div> &QS</div><div> EPS_PGF_ORB 1.0e-6</div><div> &END</div><div> &MGRID</div><div> CUTOFF 250</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &PBE</div><div> SCALE_X 0.0</div><div> SCALE_C 1.0</div><div> &END PBE</div><div> &XWPBE</div><div> SCALE_X -0.25</div><div> SCALE_X0 1.0</div><div> OMEGA 0.11</div><div> &END XWPBE</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.25</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0e-6</div><div> &END SCREENING</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE SHORTRANGE</div><div> OMEGA 0.11</div><div> &END INTERACTION_POTENTIAL</div><div> &MEMORY</div><div> MAX_MEMORY 2400</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END MEMORY</div><div> &END HF</div><div> &END XC</div><div> &SCF</div><div> #ADDED_MOS 2</div><div> MAX_SCF 100</div><div> EPS_SCF 1.0e-6</div><div> CHOLESKY INVERSE</div><div> SCF_GUESS RESTART</div><div> &OT</div><div> PRECONDITIONER FULL_ALL</div><div> ENERGY_GAP 0.01</div><div> &END OT</div><div> &END SCF</div><div> &AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> METHOD BASIS_PROJECTION</div><div> ADMM_PURIFICATION_METHOD MO_DIAG</div><div> &END AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> &PRINT</div><div> &MO_CUBES</div><div> WRITE_CUBE F</div><div> NHOMO 1</div><div> NLUMO 1</div><div> &END MO_CUBES</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 10.5345 10.5345 10.5345</div><div> ALPHA_BETA_GAMMA [deg] 90 90 90</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> &END CELL</div><div> &COORD</div><div> ....[I omitted the coors here ]</div><div> SCALED T</div><div> &END COORD</div><div> &KIND Cs</div><div> ELEMENT Cs</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND In</div><div> ELEMENT In</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q13</div><div> &END KIND</div><div> &KIND Ag</div><div> ELEMENT Ag</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &KIND Cl</div><div> ELEMENT Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT3</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>-----</div><div><br></div><div>PBE0 input</div><div><br></div><div><br></div><div>------------------------------<wbr>--------------------------</div><div><div>&GLOBAL</div><div> PROJECT_NAME CsInAgCl</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> BASIS_SET_FILE_NAME BASIS_ADMM</div><div> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAMEPBE.wfn</div><div> &QS</div><div> EPS_PGF_ORB 1.0e-6</div><div> &END</div><div> &MGRID</div><div> CUTOFF 250</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &PBE</div><div> SCALE_X 0.75</div><div> SCALE_C 1.0</div><div> &END PBE</div><div> &PBE_HOLE_T_C_LR</div><div> CUTOFF_RADIUS 5.25</div><div> SCALE_X 0.25</div><div> &END PBE_HOLE_T_C_LR</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.25</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0e-6</div><div> &END SCREENING</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 5.25</div><div> T_C_G_DATA ./t_c_g.dat</div><div> &END INTERACTION_POTENTIAL</div><div> &MEMORY</div><div> MAX_MEMORY 2400</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END MEMORY</div><div> &END HF</div><div> &END XC</div><div> &SCF</div><div> MAX_SCF 100</div><div> EPS_SCF 1.0e-6</div><div> CHOLESKY INVERSE</div><div> SCF_GUESS RESTART</div><div> &OT</div><div> PRECONDITIONER FULL_ALL</div><div> ENERGY_GAP 0.01</div><div> &END OT</div><div> &END SCF</div><div> &AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> METHOD BASIS_PROJECTION</div><div> ADMM_PURIFICATION_METHOD MO_DIAG</div><div> &END AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> &PRINT</div><div> &MO_CUBES</div><div> WRITE_CUBE F</div><div> NHOMO 1</div><div> NLUMO 1</div><div> &END MO_CUBES</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 10.5345 10.5345 10.5345</div><div> ALPHA_BETA_GAMMA [deg] 90 90 90</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> &END CELL</div><div> &COORD</div><div> .......</div><div> SCALED T</div><div> &END COORD</div><div> &KIND Cs</div><div> ELEMENT Cs</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND In</div><div> ELEMENT In</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q13</div><div> &END KIND</div><div> &KIND Ag</div><div> ELEMENT Ag</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT11</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &KIND Cl</div><div> ELEMENT Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> AUX_FIT_BASIS_SET FIT3</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><div>------------------------------<wbr>--------</div><div><br></div><div><br></div><div><br></div><div><br></div><div>Best,</div><div><br></div><div>Xiaoming Wang</div><div><br></div><div><br></div><div> </div></div></blockquote></div></div></blockquote></div></div></blockquote></div>