#################################################################### # # Input cheat-sheet for THz DMol3 solid-state calculations # Quests, comms, complaints, Damian Allis, damian@somewhereville.com # # Definitely works with DMol3 version 3.2 # #################################################################### ### Optimization Properties #################################### #################################################################### Calculate optimize ### Optimize the structure ### Opt_energy_convergence 5.0000e-007 ### Energy convergence (dE step to finish) ### Opt_gradient_convergence 1.0000e-004 A ### Conv when largest grad vector comp < this ### Opt_displacement_convergence 1.0000e-004 A ### Conv when largest atom disp < this ### Opt_iterations 100 ### Steps to opt (large value for tight conv) ### Opt_max_displacement 0.3000 A ### Max length geom update vector ### #################################################################### ### Electronic Structure Descriptions ########################## #################################################################### Spin_polarization restricted ### un/restricted wavefunction description ### Charge 0 ### System charge ### ### Basis set approx's are not direct comparisons Basis dnp ### Basis dnp Gaussian approx 6-31G(d,p) basis set ### Basis dnd Gaussian approx 6-31G(d) basis set ### Basis dn Gaussian approx 6-31G basis set ### Basis min Gaussian approx 3-21G basis set ### Pseudopotential none ### Consider for transition metal systems ### ### GGA Functionals - Gen Grad Approx: density and gradient Functional bp ### So far, bp is the best all-around THz freq functional ### Functional blyp ### ### Functional bop ### ### Functional gga(p91) ### ### Functional hcth407 ### ### Functional vwn-bp ### So far, vwn-bp is the 2nd best THz freq functional ### Functional rpbe ### ### Functional pbe ### ### ### LDA Functionals - Local Den Approx: density at position ### Functional pwc ### ### Functional vwn ### ### #################################################################### ### Additional Electronic Structure Parameters ################# #################################################################### ### ### Integration_grid - mesh points for numerical integr procedure ### value ipa iomax iomin thres rmaxp sp ### Integration_grid xcoarse ### 6 3 1 0.01 10.0 1.0 ### Integration_grid coarse ### 6 4 1 0.001 10.0 1.0 ### Integration_grid medium ### 6 6 1 0.0001 10.0 1.0 Integration_grid fine ### 6 6 1 0.00001 12.0 1.2 ### Integration_grid xfine ### 6 7 1 0.000001 15.0 1.5 ### Aux_density octupole ### Max ang momentum multipolar fit funcs ### Occupation fermi ### Converger aid. See manual for more ### Cutoff_Global 4.0000 angstrom ### Atom-centered basis set cut-off distance ### Scf_density_convergence 1.0000e-008 ### Conv when density conv < this ### Scf_charge_mixing 0.2000 ### Init charge density mix coeff restrict ### Scf_iterations 100 ### Max iters for SCF (large b/c convŐrs) ### Scf_diis 6 pulay ### Max size of DIIS subspace for SCF calc ### ### Kpoint -> defined for each a,b,c lattice vector ### General protocol (appropr of selections is theological): ### If a,b,c < 5 set kpoint to 5 ### If a,b,c 5 < X < 10 set kpoint to 4 ### If a,b,c 10 < X < 15 set kpoint to 3 ### If a,b,c 15 < X < 20 set kpoint to 2 ### If a,b,c < 20 set kpoint to 1 ### a b c Kpoints on 5 5 5 ### Max set here. Adjust as approp ### ### Print options Print vib_hess ### amount of printout. Read manual. ### #################################################################### ### Terahertz Vibrational Analysis ############################# #################################################################### ### Symmetry on ### Recalc symm after opt for use in freq ### Mulliken_analysis charge ### Mulliken charges. MS 4.2 broke this (!) ### Hirshfeld_analysis charge ### Hirshfeld charges. ### Frequency_analysis on ### Perform normal mode analysis ###