<div dir="ltr"><div>Dear Matt,</div><div> </div><div>Thanks for your suggestion.</div><div> </div><div>But it seems that MO_DIAG method requires the OT method.</div><div> </div><div>What if my system does not have a band gap.</div><div>Can I use ADMM_PURIFICATION_METHOD NONE? what is side effect.</div><div> </div><div>Thanks</div><div> </div><div>Geng <div> </div><div> </div></div> 在 2019年5月1日星期三 UTC-7下午12:22:51，Matt W写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div> </div><div>I don't think you can calculate forces using </div><div> </div><div> ADMM_PURIFICATION_METHOD CAUCHY</div><div> </div><div>you need to use the default ( MO_DIAG ).</div><div> </div><div>Matt On Wednesday, May 1, 2019 at 8:08:29 PM UTC+1, Geng Sun wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear CP2K users,</div><div> </div><div>I am using ADMM method to do HSE06 calculation with CP2K. I would like to use calculate both the energie and forces for a single Pd-H molecule </div><div>The calculation converged, but it stops at the cp2k_admm module. Below is the error information and my input file. </div><div> </div><div>so what is the cause triggered this error?</div><div> </div><div>Thank you very much</div><div> </div><div>Geng </div><div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div> *** SCF run converged in 37 steps *** Electronic density on regular grids: -18.9999987682 0.0000012318 Core density on regular grids: 18.9999999999 -0.0000000001 Total charge density on r-space grids: 0.0000012317 Total charge density g-space grids: 0.0000012317 Overlap energy of the core charge distribution: 0.00000000114801 Self energy of the core charge distribution: -224.33416306798290 Core Hamiltonian energy: 53.58027190661540 Hartree energy: 55.98468618172524 Exchange-correlation energy: -2.18478641974035 Hartree-Fock Exchange energy: -10.68515691371815 Electronic entropic energy: -0.00446074182395 Fermi energy: -0.16943567935962 Total energy: -127.64360905331878 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ * * | * * O/| * * /| | * * / \ admm_methods.F:1752 * ******************************************************************************* ===== Routine Calling Stack ===== 3 calc_mixed_overlap_force 2 qs_forces 1 CP2K</div></code></div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div>&FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 400 COMMENSURATE &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-11 MAP_CONSISTENT .True. &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD CAUCHY &END AUXILIARY_DENSITY_MATRIX_METHOD &SCF ADDED_MOS 100 EPS_SCF 1.0E-6 MAX_SCF 100 SCF_GUESS RESTART &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &SMEAR ELECTRONIC_TEMPERATURE [K] 1000 METHOD FERMI_DIRAC &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.4 BETA 3.0 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END XWPBE &END XC_FUNCTIONAL &HF FRACTION 0.25 &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 2400 EPS_STORAGE_SCALING 0.1 &END MEMORY &END HF &END XC &END DFT &SUBSYS &KIND H BASIS_SET TZVP-MOLOPT-GTH BASIS_SET AUX_FIT aug-cpFIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND Pd BASIS_SET TZV2P-MOLOPT-SR-GTH BASIS_SET AUX_FIT FIT11 POTENTIAL GTH-PBE-q18 &END KIND &COORD Pd 1.381243083372045888e+01 1.385051537423984946e+01 1.655929555123768893e+01 H 1.347443257719537968e+01 1.289728671883639244e+01 1.771855589167444478e+01 &END COORD &CELL PERIODIC XYZ A 2.766938062523946584e+01 0.000000000000000000e+00 0.000000000000000000e+00 B 0.000000000000000000e+00 2.764298398431187209e+01 0.000000000000000000e+00 C 0.000000000000000000e+00 0.000000000000000000e+00 2.456731826309119526e+01 &END CELL &END SUBSYS &PRINT &FORCES ON LOG_PRINT_KEY True &END FORCES &END PRINT &END FORCE_EVAL &GLOBAL PROJECT cp2k PRINT_LEVEL LOW &END GLOBAL</div></code></div> </div></div></blockquote></div></div></blockquote></div>