<div dir="ltr">Hello,<div><br></div><div>I am trying to do geo_opt with hybrid functionals and MOLOPT basis. I didn't use ADMM. </div><div>I know the calculation without ADMM would be very expensive. But it turned out that only</div><div>the first OT step took a longer time, the following steps are relatively cheap. However, </div><div>between every two ionic steps, it seems to take very long time to calculate the Hessian. </div><div>Is this expected for the current condition? And is there any way to reduce the time?</div><div><br></div><div><br></div><div>Here is part of the output:</div><div><br></div><div> OPTIMIZATION STEP: 3</div><div> --------------------------</div><div><br></div><div> Spin 1</div><div><br></div><div> Number of electrons: 865</div><div> Number of occupied orbitals: 865</div><div> Number of molecular orbitals: 865</div><div><br></div><div> Spin 2</div><div><br></div><div> Number of electrons: 863</div><div> Number of occupied orbitals: 863</div><div> Number of molecular orbitals: 863</div><div><br></div><div> Number of orbital functions: 2916</div><div> Number of independent orbital functions: 2916</div><div><br></div><div> Parameters for the always stable predictor-corrector (ASPC) method:</div><div><br></div><div> ASPC order: 1</div><div><br></div><div> B(1) = 2.500000</div><div> B(2) = -2.000000</div><div> B(3) = 0.500000</div><div><br></div><div> Parameters for the always stable predictor-corrector (ASPC) method:</div><div><br></div><div> ASPC order: 1</div><div><br></div><div> B(1) = 2.500000</div><div> B(2) = -2.000000</div><div> B(3) = 0.500000</div><div><br></div><div> Extrapolation method: ASPC</div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> ----------------------------------- OT ---------------------------------------</div><div> Allowing for rotations</div><div> Minimizer : CG : conjugate gradient</div><div> Preconditioner : FULL_KINETIC : inversion of T + eS</div><div> Precond_solver : DEFAULT</div><div> Line search : 2PNT : 2 energies, one gradient</div><div> stepsize : 0.15000000 energy_gap : 0.00100000</div><div> eps_taylor : 0.10000E-15 max_taylor : 4</div><div> ----------------------------------- OT ---------------------------------------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div><br></div><div> HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 18930</div><div> HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 38624794188272</div><div> HFX_MEM_INFO| Number of sph. ERI's calculated: 5756863922070</div><div> HFX_MEM_INFO| Number of sph. ERI's stored in-core: 5727923021897</div><div> HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0</div><div> HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0</div><div> HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 5164770</div><div> HFX_MEM_INFO| Whereof max-vals [MiB]: 1233</div><div> HFX_MEM_INFO| Total compression factor ERI's RAM: 8.46</div><div> HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0</div><div> HFX_MEM_INFO| Total compression factor ERI's disk: 0.00</div><div> HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 128</div><div> HFX_MEM_INFO| Size of buffers [MiB]: 2</div><div> HFX_MEM_INFO| Number of periodic image cells considered: 33</div><div> HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 18871</div><div><br></div><div> 1 OT CG 0.15E+00 337.0 0.00012275 -7323.9604751264 -7.32E+03</div><div> 2 OT LS 0.77E-01 20.9 -7323.9605963412</div><div> 3 OT CG 0.77E-01 21.3 0.00005254 -7323.9619119441 -1.44E-03</div><div> 4 OT LS 0.69E-01 21.1 -7323.9621490010</div><div> 5 OT CG 0.69E-01 21.3 0.00003333 -7323.9621521424 -2.40E-04</div><div> 6 OT LS 0.65E-01 21.0 -7323.9622430025</div><div> 7 OT CG 0.65E-01 21.3 0.00001976 -7323.9622432955 -9.12E-05</div><div> 8 OT LS 0.58E-01 21.0 -7323.9622712907</div><div> 9 OT CG 0.58E-01 21.2 0.00001132 -7323.9622717428 -2.84E-05</div><div> 10 OT LS 0.68E-01 21.1 -7323.9622824556</div><div> 11 OT CG 0.68E-01 21.2 0.00000720 -7323.9622826949 -1.10E-05</div><div> 12 OT LS 0.73E-01 21.1 -7323.9622874241</div><div> 13 OT CG 0.73E-01 21.2 0.00000482 -7323.9622874446 -4.75E-06</div><div> 14 OT LS 0.82E-01 21.0 -7323.9622898107</div><div> 15 OT CG 0.82E-01 21.2 0.00000382 -7323.9622898422 -2.40E-06</div><div> 16 OT LS 0.73E-01 21.0 -7323.9622911751</div><div> 17 OT CG 0.73E-01 21.3 0.00000296 -7323.9622911933 -1.35E-06</div><div> 18 OT LS 0.81E-01 21.0 -7323.9622920761</div><div> 19 OT CG 0.81E-01 21.2 0.00000231 -7323.9622920831 -8.90E-07</div><div> 20 OT LS 0.93E-01 21.2 -7323.9622926954</div><div><br></div><div> Leaving inner SCF loop after reaching 20 steps.</div><div><br></div><div> Electronic density on regular grids: -1727.9999999402 0.0000000598</div><div> Core density on regular grids: 1727.9999999265 -0.0000000735</div><div> Total charge density on r-space grids: -0.0000000137</div><div> Total charge density g-space grids: -0.0000000137</div><div><br></div><div> Overlap energy of the core charge distribution: 0.00000000000265</div><div> Self energy of the core charge distribution: -14074.58786311355834</div><div> Core Hamiltonian energy: 4408.80717501710569</div><div> Hartree energy: 4095.52826292682403</div><div> Exchange-correlation energy: -671.83062536674151</div><div> Hartree-Fock Exchange energy: -1081.87924215901262</div><div><br></div><div> Total energy: -7323.96229269538162</div><div><br></div><div> outer SCF iter = 1 RMS gradient = 0.23E-05 energy = -7323.9622926954</div><div><br></div><div> ----------------------------------- OT ---------------------------------------</div><div> Allowing for rotations</div><div> Minimizer : CG : conjugate gradient</div><div> Preconditioner : FULL_KINETIC : inversion of T + eS</div><div> Precond_solver : DEFAULT</div><div> Line search : 2PNT : 2 energies, one gradient</div><div> stepsize : 0.15000000 energy_gap : 0.00100000</div><div> eps_taylor : 0.10000E-15 max_taylor : 4</div><div> ----------------------------------- OT ---------------------------------------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 OT CG 0.15E+00 43.0 0.00000211 -7323.9622927063 -6.23E-07</div><div> 2 OT LS 0.47E-01 20.9 -7323.9622916813</div><div> 3 OT CG 0.47E-01 21.2 0.00000134 -7323.9622929669 -2.61E-07</div><div> 4 OT LS 0.10E+00 21.0 -7323.9622931292</div><div> 5 OT CG 0.10E+00 21.2 0.00000129 -7323.9622931964 -2.29E-07</div><div> 6 OT LS 0.85E-01 21.0 -7323.9622933660</div><div> 7 OT CG 0.85E-01 21.4 0.00000115 -7323.9622933731 -1.77E-07</div><div> 8 OT LS 0.87E-01 21.0 -7323.9622935183</div><div> 9 OT CG 0.87E-01 21.2 0.00000099 -7323.9622935185 -1.45E-07</div><div><br></div><div> *** SCF run converged in 9 steps ***</div><div><br></div><div> Electronic density on regular grids: -1727.9999999401 0.0000000599</div><div> Core density on regular grids: 1727.9999999265 -0.0000000735</div><div> Total charge density on r-space grids: -0.0000000136</div><div> Total charge density g-space grids: -0.0000000136</div><div><br></div><div> Overlap energy of the core charge distribution: 0.00000000000265</div><div> Self energy of the core charge distribution: -14074.58786311355834</div><div> Core Hamiltonian energy: 4408.80711518344106</div><div> Hartree energy: 4095.52826732740959</div><div> Exchange-correlation energy: -671.83060828648809</div><div> Hartree-Fock Exchange energy: -1081.87920462925604</div><div><br></div><div> Total energy: -7323.96229351845068</div><div><br></div><div> outer SCF iter = 2 RMS gradient = 0.99E-06 energy = -7323.9622935185</div><div> outer SCF loop converged in 2 iterations or 29 steps</div><div><br></div><div> Integrated absolute spin density : 2.0000037692</div><div> Ideal and single determinant S**2 : 2.000000 2.000000</div><div><br></div><div><div> HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 171964164039744</div><div> HFX_MEM_INFO| Number of sph. DERIV's calculated: 39581123230020</div><div> HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0</div><div> HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 39581123230020</div><div> HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0</div><div> HFX_MEM_INFO| Whereof max-vals [MiB]: 16</div><div> HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00</div><div><br></div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7323.962293636419417</div><div><br></div><div> -------- Informations at step = 3 ------------</div><div> Optimization Method = BFGS</div><div> Total Energy = -7323.9622936364</div><div> Real energy change = -0.0007083471</div><div> Predicted change in energy = -0.0002188809</div><div> Scaling factor = 0.0000000000</div><div> Step size = 0.0453787275</div><div> Trust radius = 0.4724315332</div><div> Decrease in energy = YES</div><div> <font color="#ff0000">Used time = 2379.563</font></div><div><br></div><div> Convergence check :</div><div> Max. step size = 0.0453787275</div><div> Conv. limit for step size = 0.0030000000</div><div> Convergence in step size = NO</div><div> RMS step size = 0.0037943120</div><div> Conv. limit for RMS step = 0.0015000000</div><div> Convergence in RMS step = NO</div><div> Max. gradient = 0.0042154388</div><div> Conv. limit for gradients = 0.0004500000</div><div> Conv. for gradients = NO</div><div> RMS gradient = 0.0002954283</div><div> Conv. limit for RMS grad. = 0.0003000000</div><div> Conv. in RMS gradients = YES</div><div> ---------------------------------------------------</div></div><div><br></div><div> As you see the 'Used time' of each ionic step is much larger than the sum of the OT steps.</div><div><br></div><div><br></div><div>Here is my input:</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT_NAME NaCl</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAME NaCl-RESTART.wfn</div><div> ROKS</div><div> MULTIP 3</div><div> &QS</div><div> EPS_PGF_ORB 1.0e-12</div><div> &END</div><div> &MGRID</div><div> CUTOFF 1400</div><div> REL_CUTOFF 40</div><div> &END MGRID</div><div> &XC</div><div> &XC_FUNCTIONAL PBE0</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> &MEMORY</div><div> MAX_MEMORY 32000</div><div> &END</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0e-8</div><div> SCREEN_ON_INITIAL_P TRUE</div><div> &END</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 6.0</div><div> T_C_G_DATA t_c_g.dat</div><div> &END</div><div> &END</div><div> &END XC</div><div> &SCF</div><div> MAX_SCF 20</div><div> EPS_SCF 1.0e-6</div><div> CHOLESKY INVERSE</div><div> SCF_GUESS RESTART</div><div> &OT</div><div> ROTATION</div><div> PRECONDITIONER FULL_KINETIC</div><div> ENERGY_GAP 0.001</div><div> &END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0e-6</div><div> MAX_SCF 30</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 16.92 16.92 16.92</div><div> ALPHA_BETA_GAMMA [deg] 90 90 90</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_FORMAT XYZ</div><div> COORD_FILE_NAME 11.xyz</div><div> &END TOPOLOGY</div><div> &KIND Na</div><div> ELEMENT Na</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND Cl</div><div> ELEMENT Cl</div><div> BASIS_SET DZVP-GTH</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><br></div><div><br></div><div><br></div><div>Best,</div><div>Xiaoming </div><div><br></div></div>