<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace">To add one more information, my gradient looks like it is not even getting closer to convergence:</div><div class="gmail_default" style="font-family:monospace,monospace"> -------- Informations at step = 2432 ------------<br> Optimization Method = SD<br> Total Energy = -62.2725854738<br> Internal Pressure [bar] = 12552.7580635129<br> Real energy change = 0.0000000000<br> Decrease in energy = NO<br> Used time = 2.386<br><br> Convergence check :<br> Max. step size = 0.0000000000<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = YES<br> RMS step size = 0.0000000000<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = YES<br> Max. gradient = 0.0148514109<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0054882490<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. for gradients = NO<br> Pressure Deviation [bar] = 2552.7580635129<br> Pressure Tolerance [bar] = 10000.0000000000<br> Conv. for PRESSURE = YES<br> ---------------------------------------------------<br></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Oct 9, 2018 at 1:05 PM Henrique Junior <<a href="mailto:henri...@gmail.com">henri...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hello, guys,</div><div>To get started with CP2K I'm trying some basic experiments. As an example, the CELL_OPT/GEO-OPT for NaCl (using the initial unitary cell from a .cif taken from a databese on the web).</div><div>The problem is that even this very (supposedly) simple system is not converging after 2000 geometry iterations.</div><div>Could someone check my input and provide some hints for a better convergence?</div><div>P.S.: The intention is to use something like PBE (looks like TPSS can not be used for geometry opt, right?).</div><div><br></div><div>Here is my input:</div><div>&GLOBAL<br> PROJECT NaCl<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br><br>&MOTION<br> &CELL_OPT<br> KEEP_ANGLES true<br> KEEP_SYMMETRY true<br> MAX_ITER 2000<br> OPTIMIZER CG<br> TYPE DIRECT_CELL_OPT<br> EXTERNAL_PRESSURE 10000.0 0.0 0.0 0.0 10000.0 0.0 0.0 0.0 10000.0<br> PRESSURE_TOLERANCE 10000<br> &END CELL_OPT<br> &GEO_OPT<br> OPTIMIZER CG<br> &END GEO_OPT<br>&END MOTION<br><br>&FORCE_EVAL<br> STRESS_TENSOR DIAGONAL_ANALYTICAL<br> METHOD QS<br><br> &DFT<br><br> &QS<br> EPS_DEFAULT 1.0E-10<br> EXTRAPOLATION ASPC<br> EXTRAPOLATION_ORDER 3<br> METHOD GPW<br> PW_GRID NS-FULLSPACE<br> MAP_CONSISTENT<br> &END QS<br><br> CHARGE 0<br> MULTIPLICITY 1<br> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br> POTENTIAL_FILE_NAME POTENTIAL<br><br> &MGRID<br> COMMENSURATE<br> CUTOFF 300<br> NGRIDS 5<br> REALSPACE<br> RELATIVE_CUTOFF 80<br> &RS_GRID<br> DISTRIBUTION_TYPE AUTOMATIC<br> &END RS_GRID<br> &END MGRID<br><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &SCF<br> EPS_SCF 1.0E-5<br> MAX_DIIS 4<br> MAX_SCF 500<br> SCF_GUESS RESTART<br> &OT <br> ALGORITHM IRAC<br> ORTHO_IRAC POLY<br> ENERGY_GAP 0.001 <br> LINESEARCH 2PNT<br> MINIMIZER CG<br> PRECONDITIONER FULL_ALL<br> &END OT<br> &OUTER_SCF T<br> EPS_SCF 1.0000000000000000E-04<br> MAX_SCF 500<br> OPTIMIZER DIIS<br> &END OUTER_SCF<br> &END SCF<br> &END DFT<br><br> &SUBSYS<br> &COORD<br> Na 0.000000 0.000000 0.000000<br> Cl -2.810000 0.000000 0.000000<br> &END COORD<br><br> &KIND Na<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q9<br> POTENTIAL GTH-PBE-q9<br> &END KIND<br> &KIND Cl<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q7<br> POTENTIAL GTH-PBE-q7<br> &END KIND<br><br> &CELL<br> ABC 5.62 5.62 5.62 <br> ALPHA_BETA_GAMMA 90.00000 90.00000 90.00000 <br> &END CELL<br> &END SUBSYS<br><br>&END FORCE_EVAL <br><br></div><div> <br></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@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="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="color:rgb(139,139,139)"><font face="monospace, monospace"><b><font color="#808080">Henrique C. S. Junior</font></b><br><br></font></span></div></div></div></div></div></div></div></div></div></div></div>