<div dir="ltr">Hi Travis,<div> </div><div>I just tried with your suggested script on my computer, but I got following errors</div><div> </div><div><div>Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.</div><div> </div><div>Backtrace for this error:</div><div> </div><div>Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.</div><div> </div><div>For your reference, I just installed cp2k on Ubuntu 18.04 by sudo apt-get install -y cp2k and cp2k version is 5.1 with cp2k.popt. Can you shed some light on this problem, thanks.</div><div> </div><div>Regards,</div><div>Jiapeng</div><div> </div> On Tuesday, October 1, 2019 at 10:50:17 PM UTC+8, Travis wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi,</div><div> </div><div>Metallic systems need Fermi-Dirac smearing to converge. Something like this is more fitting. Add in a section for GEO_OPT or CELL_OPT and add coordinates and a KIND section. The bits in bold are most pertinent to your case. </div><div> </div><div><code><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div>&FORCE_EVAL METHOD QUICKSTEP STRESS_TENSOR ANALYTICAL &DFT UKS T CHARGE 0 MULTIPLICITY 1 BASIS_SET_FILE_NAME data/BASIS_MOLOPT POTENTIAL_FILE_NAME data/POTENTIAL &MGRID CUTOFF 800 NGRIDS 5 RELATIVE_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 METHOD GPW EXTRAPOLATION USE_GUESS &END QS &SCF EPS_SCF 1e-06 MAX_SCF 200 SCF_GUESS RESTART ADDED_MOS 400 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 3.0000000000000000E+02 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 4.0000000000000002E-01 NMIXING 5 NBUFFER 8 &END MIXING &END SCF &XC FUNCTIONAL_ROUTINE NEW DENSITY_CUTOFF 1.0e-12 GRADIENT_CUTOFF 1.0e-12 TAU_CUTOFF 1.0e-12 &XC_FUNCTIONAL &PBE PARAMETRIZATION Orig &END PBE &END XC_FUNCTIONAL &XC_GRID USE_FINER_GRID T &END XC_GRID &END XC &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &KPOINTS SCHEME MONKHORST-PACK 4 4 4 FULL_GRID .TRUE. &END KPOINTS &END DFT &SUBSYS &CELL ABC 6.7638 6.7638 6.7638 ALPHA_BETA_GAMMA 90.000000 90.000000 90.000000 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL ... &END SUBSYS &END FORCE_EVAL</div></code></div> </code></div><div><code>Additionally, note that the Cholesky decomposition error is usually related to using too large a basis set or too diffuse a basis set for the problem. For a double-zeta flavor of basis set, the EPS_PGF_ORB fix is a reasonable approach to correct the issue. But for triple-zeta and quadruple-zeta (or higher) basis sets, it is usually better to select a smaller or less diffuse basis set. It is very common to use the MOLOPT-SR variants as they do well for solids and condensed phase simulations. The short-ranged (SR) variant is purpose built to be less diffuse, so it's more likely any overlap issues come from poor initial geometry, even with one of the triple-zeta SR basis sets. Setting </code><code><code><code>NGRIDS 5 as above is useful for accelerating calculations with the MOLOPT basis sets. </code></code></code></div><div><code> </code></div>-T</div><div dir="ltr"> </div><div dir="ltr">On Monday, September 30, 2019 at 1:38:35 PM UTC-3, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K users,<div> </div><div>I am just learning CP2K from the official website and trying to relax a Li bcc structure where 16 atoms are included. I modified from the example shown here <a href="https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3#part_1optimizing_geometry" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_conexs_newcastle%3Aex3%23part_1optimizing_geometry\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYt-dF0ozUSJ3gYQSH2MCCwFNY6w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_conexs_newcastle%3Aex3%23part_1optimizing_geometry\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYt-dF0ozUSJ3gYQSH2MCCwFNY6w';return true;">https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3#part_1optimizing_geometry</a> for MgO. But I met some problems running my input file. The output says that "Cholesky decompose failed: the matrix is not positive definite or ill-conditioned". I am quite confused where is the error from. Can you guys help me on this. Thanks for your kind help.</div><div> </div><div>I also attach my input file here, thank you very much.</div><img src="https://groups.google.com/group/cp2k/attach/9b0c4e573603c/WeChat%20Screenshot_20191001003731.png?part=0.2&view=1&authuser=0" alt="WeChat Screenshot_20191001003731.png" style="margin-left:1em;margin-right:1em" width="320" height="172"><div> </div></div></blockquote></div></blockquote></div></div>