<div dir="ltr"><div>Hi,</div><div> </div><div>SIGFPE is a GNU compiler catch-all signal for bad maths (e.g., division by zero). What is the input file you tried running? An input deck like this is most appropriate for HPC platforms with many nodes. You could also try lowering the cost of the calculation by eliminating k-points,</div><div> </div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><code><code># &KPOINTS # SCHEME MONKHORST-PACK 4 4 4 # FULL_GRID .TRUE. # &END KPOINTS </code></code></div></code></div></div><div> </div><div>This would just be a test, k-points are necessary for accurate properties of metallic systems. </div><div> </div><div>-T </div> On Wednesday, October 2, 2019 at 12:00:02 AM 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">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></blockquote></div>