<div dir="ltr">Dear Matt,<div><br></div><div>I am sorry for late response.</div><div>Is the information below matched what you said?<br></div><div><br></div><div>Huan</div><div><div>--------------------</div><div><br></div> <div> <font color="#45818e">SCF PARAMETERS Density guess: ATOMIC</font></div><div><font color="#45818e"> --------------------------------------------------------</font></div> <div><font color="#45818e"> max_scf: 150</font></div><div><font color="#45818e"> max_scf_history: 0</font></div> <div><font color="#45818e"> max_diis: 4</font></div><div><font color="#45818e"> --------------------------------------------------------</font></div> <div><font color="#45818e"> eps_scf: 1.00E-05</font></div><div><font color="#45818e"> eps_scf_history: 0.00E+00</font></div> <div><font color="#45818e"> eps_diis: 1.00E-01</font></div><div><font color="#45818e"> eps_eigval: 1.00E-05</font></div> <div><font color="#45818e"> --------------------------------------------------------</font></div><div><font color="#45818e"> level_shift [a.u.]: 0.00</font></div> <div><font color="#45818e"> --------------------------------------------------------</font></div><div><font color="#45818e"> Outer loop SCF in use </font></div> <div><font color="#45818e"> No variables optimised in outer loop</font></div><div><font color="#45818e"> eps_scf 1.00E-05</font></div> <div><font color="#45818e"> max_scf 20</font></div><div><font color="#45818e"> No outer loop optimization</font></div> <div><font color="#45818e"> step_size 5.00E-01</font></div></div><div><br></div><div><br></div><div><br></div><div><div><font color="#3d85c6"> SCF WAVEFUNCTION OPTIMIZATION</font></div> <div><font color="#3d85c6"> ----------------------------------- OT ---------------------------------------<br></font></div><div><font color="#3d85c6"> Allowing for rotations: F<br></font></div><div><font color="#3d85c6"> Optimizing orbital energies: F</font></div> <div><font color="#3d85c6"> Minimizer : DIIS : direct inversion</font></div><div><font color="#3d85c6"> in the iterative subspace</font></div><div><font color="#3d85c6"> using : - 7 DIIS vectors</font></div> <div><font color="#3d85c6"> - safer DIIS on</font></div><div><font color="#3d85c6"> Preconditioner : FULL_KINETIC : cholesky inversion of T + eS</font></div><div><font color="#3d85c6"> Precond_solver : DEFAULT</font></div> <div><font color="#3d85c6"> stepsize : 0.15000000</font></div><div><font color="#3d85c6"> energy_gap : 0.20000000</font></div><div><font color="#3d85c6"><br></font></div><div><font color="#3d85c6"> eps_taylor : 0.10000E-15</font></div> <div><font color="#3d85c6"> max_taylor : 4</font></div><div><font color="#3d85c6"><br></font></div><div><font color="#3d85c6"> mixed_precision : F</font></div></div><div><br></div><div><br></div> <div><br></div><div><br></div><div><div> <font color="#134f5c"> *** SCF run converged in 54 steps ***</font></div><div><font color="#134f5c"><br></font></div><div><font color="#134f5c"> Electronic density on regular grids: -54.0000000100 -0.0000000100</font></div> <div><font color="#134f5c"> Core density on regular grids: 54.9999999999 -0.0000000001</font></div><div><font color="#134f5c"> Total charge density on r-space grids: 0.9999999898</font></div><div> <font color="#134f5c"> Total charge density g-space grids: 0.9999999898</font></div><div><font color="#134f5c"><br></font></div><div><font color="#134f5c"> Overlap energy of the core charge distribution: 0.00000266573281</font></div> <div><font color="#134f5c"> Self energy of the core charge distribution: -224.19565117090505</font></div><div><font color="#134f5c"> Core Hamiltonian energy: 64.65904182780211</font></div> <div><font color="#134f5c"> Hartree energy: 90.68411689043555</font></div><div><font color="#134f5c"> Exchange-correlation energy: -24.59932151750673</font></div> <div><font color="#134f5c"> Dispersion energy: -0.01041102029456</font></div><div><font color="#134f5c"><br></font></div><div><font color="#134f5c"> Total energy: -93.46222232473586</font></div> <div><font color="#134f5c"><br></font></div><div><font color="#134f5c"> outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -93.4622223247</font></div><div><font color="#134f5c"> outer SCF loop converged in 1 iterations or 54 steps</font></div> <div><font color="#134f5c"><br></font></div><div><font color="#134f5c"><br></font></div><div><font color="#134f5c"> Integrated absolute spin density : 0.0000000001</font></div><div><font color="#134f5c"> Ideal and single determinant S**2 : 0.000000 -0.000000</font></div> </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Oct 7, 2013 at 8:27 PM, Matt W <span dir="ltr"><<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>></span> wrote:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Sorry, please don't try to post everything!!!!<br></div><div><br></div><div>But what happens during a couple of SCF cycles, during localization, of a single MD step.</div> <span class="HOEnZb"><font color="#888888"><div><br></div><div>Matt</div></font></span><div><div class="h5"><br>On Monday, October 7, 2013 1:56:34 PM UTC+1, <a href="mailto:hua...@mail.huji.ac.il" target="_blank">hua...@mail.huji.ac.il</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"> <div dir="ltr">Dear All,<br><br>I am now using CP2K to run MD simulations on the benzen-Zundel cation with BLYP and PBE functional, respectively. I use the same number of CPU, but for PBE functional, the speed is 3 times slower than BLYP. In addition, the calculation with PBE functional takes nearly whole the memory, shown below.<br> <br><span style="color:rgb(0,0,255)">For BLYP functional-- Mem: 64380M total, 16753M used, 47626M free</span><br><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)">For PBE functional-- Mem: 64380M total, 63976M used, 403M free</span><br> <br>Is that common for PBE functional? <br><br>Actually, I just copied the BLYP input file, and then changed the functional into PBE and added long range correction, C9 term. The rest of options, parameters, coordinates and basis sets are the same with BLYP input file.<br> <br>I pasted my input file below. Can anyone give me some suggestion? I appreciate it very much. <br><br>Best wishes,<br>Huan<br><br>======== INPUT FILE ===========<br><br>&GLOBAL<br> PREFERRED_FFT_LIBRARY FFTW <span style="color:rgb(61,133,198)">#FFTSG # FFTESSL</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># FFT_POOL_SCRATCH_LIMIT 10</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># PROGRAM Quickstep</span><br> PROJECT nve_50K <span style="color:rgb(61,133,198)"># #</span><br> RUN_TYPE MD <span style="color:rgb(61,133,198)"># # MD ## GEO_OPT ## ENERGY ----------</span><br> PRINT_LEVEL LOW<br><span style="color:rgb(61,133,198)"># SEED -6</span><br>&END GLOBAL<br>&FORCE_EVAL<br> &DFT<br> CHARGE 1<br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"> # UKS # ROKS with self-interaction correction (SIC)</span><br> UKS<br> &SIC<br> SIC_METHOD MAURI_SPZ<br> SIC_SCALING_A 0.2<br> SIC_SCALING_B 0.0<br> &END<br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"> # non-periodic Poisson (cluster boundary condition)</span><br> &POISSON<br> POISSON_SOLVER MT<br> &MT<br> ALPHA 7.0<br> REL_CUTOFF 2.0<br> &END MT<br> PERIODIC NONE<br> &END POISSON<br> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID<br> CUTOFF 300<br> &END MGRID<br> &PRINT<br> &MOMENTS ON<br> COMMON_ITERATION_LEVELS 20000<br> FILENAME ./MOMENTS<br> ADD_LAST NUMERIC<br> PERIODIC FALSE<br> REFERENCE COAC<br> &EACH 1<br> &END<br> &END MOMENTS<br> &LOCALIZATION ON<br> &TOTAL_DIPOLE<br> COMMON_ITERATION_LEVELS 20000<br> FILENAME ./TOTAL_DIPOLE.dat<br> ADD_LAST NUMERIC<br> PERIODIC FALSE<br> REFERENCE COAC<br> &EACH 1<br> &END<br> &END TOTAL_DIPOLE<br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &MOLECULAR_DIPOLES</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># COMMON_ITERATION_LEVELS 20000 </span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># FILENAME ./MOLECULAR_DIPOLES.dat</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># ADD_LAST NUMERIC</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># PERIODIC FALSE</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># REFERENCE COAC</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># &EACH 1</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &END</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &END MOLECULAR_DIPOLES</span><br> &END LOCALIZATION<br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &MO_CUBES</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># NLUMO=1</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># NHOMO=1</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &END MO_CUBES</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &MO</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># EIGENVALUES T</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># OCCUPATION_NUMBERS T</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># COMMON_ITERATION_LEVELS 0</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># EACH 1</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &END MO</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &E_DENSITY_CUBE</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># &END E_DENSITY_CUBE</span><br> &MULLIKEN<br> &END MULLIKEN<br> &LOWDIN<br> &END LOWDIN<br> &END PRINT<br> &QS<br> EPS_DEFAULT 1.0E-12<br> EXTRAPOLATION PS<br> EXTRAPOLATION_ORDER 3<br> &END QS<br> &LOCALIZE T<br> EPS_LOCALIZATION 1.0E-4<br> EPS_OCCUPATION 1.E-6<br> OPERATOR BERRY<br> METHOD JACOBI<br> MAX_ITER 2000<br> MAX_CRAZY_ANGLE 0.05<br> &END LOCALIZE<br> &SCF<br> MAX_SCF 150<br> SCF_GUESS ATOMIC # ATOMIC # RESTART ---cont use RESTART<br> &MIXING<br> &END MIXING<br> &OT<br> MINIMIZER DIIS<br> #ROTATION TRUE #needed for ROKS+SIC!!<br> &END OT<br> &OUTER_SCF<br> MAX_SCF 20<br> EPS_SCF 1.0E-5<br> &END OUTER_SCF<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL <span style="color:rgb(255,0,0)">PBE</span> <span style="color:rgb(61,133,198)">#specified the functional</span><br> &END XC_FUNCTIONAL<br> &vdw_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL<span style="color:rgb(255,0,0)"> PBE</span><br> CALCULATE_<span style="color:rgb(255,0,0)">C9_TERM .TRUE</span>.<br> REFERENCE_<span style="color:rgb(255,0,0)">C9_TERM .TRUE.</span><br> <span style="color:rgb(255,0,0)">LONG_RANGE_CORRECTION .TRUE.</span><br> PARAMETER_FILE_NAME <span style="color:rgb(255,0,0)">dftd3.dat</span><br> <span style="color:rgb(255,0,0)">R_CUTOFF 15.0</span><br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> &XC_GRID<br> XC_DERIV SPLINE2_SMOOTH<br> XC_SMOOTH_RHO NN10<br> &END XC_GRID<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> PERIODIC NONE<br> ABC 20.000 20.000 20.000<br> &END CELL<br> &COORD<br style><span style> C </span><br style><span style> C</span> <br style><span style> C</span> <br style><span style> C</span> <br style><span style> C</span> <br style><span style> C</span> <br style> <span style> H</span> <br style><span style> H</span> <br style><span style> H</span> <br style><span style> H</span> <br style><span style> H</span> <br style><span style> H</span> <br style> <span style> H</span> <br style><span style> H</span> <br style><span style> O </span><br style><span style> H </span><br style><span style> O </span><br style> <span style> H </span><br style><span style> H </span><br style><span style> Ar </span><br>&END COORD<br> &KIND H<br> BASIS_SET aug-TZVP-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND C<br> BASIS_SET aug-TZVP-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND O<br> BASIS_SET aug-TZVP-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND Ar<br> BASIS_SET DZVP-GTH<br> POTENTIAL GTH-PBE-q8<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&MOTION<br> &MD<br> ENSEMBLE NVE<br> STEPS 50000 #10ps total<br> TIMESTEP 0.2 # 0.2fs<br> TEMPERATURE 50.0<br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"> #TEMP_TOL 40.0</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &THERMOSTAT</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># REGION MOLECULE</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># &NOSE</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># LENGTH 3</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># YOSHIDA 3</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># TIMECON 50.0</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># MTS 2</span><br style="color:rgb(61,133,198)"><span style="color:rgb(61,133,198)"># &END NOSE</span><br style="color:rgb(61,133,198)"> <span style="color:rgb(61,133,198)"># &END THERMOSTAT</span><br> &END MD<br> &PRINT<br> &RESTART<br> LOG_PRINT_KEY T<br> &EACH<br> MD 100 <br> &END EACH<br> ADD_LAST NUMERIC<br> &END RESTART<br> &TRAJECTORY<br> LOG_PRINT_KEY T<br> FORMAT XYZ<br> UNIT angstrom<br> &EACH<br> MD 1 <br> &END EACH<br> ADD_LAST NUMERIC<br> &END TRAJECTORY<br> &VELOCITIES<br> LOG_PRINT_KEY T<br> FORMAT XYZ<br> UNIT angstrom<br> &EACH<br> MD 1 <br> &END EACH<br> ADD_LAST NUMERIC<br> &END VELOCITIES<br> &END PRINT<br>&END MOTION<br>================================<br><br> </div></blockquote></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/ivi2a2ScZwY/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/ivi2a2ScZwY/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></blockquote></div><br></div>