<div dir="ltr">Dear all<br> I was testing the example of the online-tutorial ,when a segmentation fault occurred.<br> The error bar is :<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>cp2k.popt 00000000006F1067 Unknown Unknown Unknown<br>cp2k.popt 00000000006F2E0A Unknown Unknown Unknown<br>cp2k.popt 00000000013E72D1 Unknown Unknown Unknown<br>cp2k.popt 00000000013EE0B9 Unknown Unknown Unknown<br>cp2k.popt 000000000080816D Unknown Unknown Unknown<br>cp2k.popt 00000000004657FC Unknown Unknown Unknown<br>cp2k.popt 000000000042A2C6 Unknown Unknown Unknown<br>cp2k.popt 00000000004293A1 Unknown Unknown Unknown<br>cp2k.popt 0000000000425557 Unknown Unknown Unknown<br>cp2k.popt 000000000042442C Unknown Unknown Unknown<br>libc.so.6 000000351101ECDD Unknown Unknown Unknown<br>cp2k.popt 0000000000424329 Unknown Unknown Unknown<br> It is a calculation of a geometry optimization of a <span style="color: inherit;" class="MathJax_Preview"></span><span style="" id="MathJax-Element-4-Frame" class="MathJax"><span style="width: 2.375em; display: inline-block;" id="MathJax-Span-19" class="math"><span style="display: inline-block; position: relative; width: 1.964em; height: 0px; font-size: 120%;"><span style="position: absolute; clip: rect(1.974em, 1000em, 3.186em, -1000em); top: -2.857em; left: 0em;"><span id="MathJax-Span-20" class="mrow"><span id="MathJax-Span-21" class="msubsup"><span style="display: inline-block; position: relative; width: 1.179em; height: 0px;"><span style="position: absolute; clip: rect(3.127em, 1000em, 4.167em, -1000em); top: -3.988em; left: 0em;"><span style="font-family: MathJax_Main;" id="MathJax-Span-22" class="mtext">H</span><span style="display: inline-block; width: 0px; height: 3.988em;"></span></span><span style="position: absolute; top: -3.838em; left: 0.75em;"><span style="font-size: 70.7%; font-family: MathJax_Main;" id="MathJax-Span-23" class="mn">2</span><span style="display: inline-block; width: 0px; height: 3.988em;"></span></span></span></span><span style="font-family: MathJax_Main;" id="MathJax-Span-24" class="mtext">O</span></span><span style="display: inline-block; width: 0px; height: 2.857em;"></span></span></span><span style="border-left: 0em solid; display: inline-block; overflow: hidden; width: 0px; height: 1.169em; vertical-align: -0.251em;"></span></span></span> molecule
using density functional theory with the BLYP exchange-correlation functional.
The input file displays below.<br>&GLOBAL<br> PROJECT RUN-1H2O-GOPT <br> RUN_TYPE GEO_OPT <br> PRINT_LEVEL LOW <br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD QuickStep<br> &DFT <br> BASIS_SET_FILE_NAME my_path/GTH_BASIS_SETS<br> POTENTIAL_FILE_NAME my_path/GTH_POTENTIALS<br> &MGRID<br> CUTOFF 250 <br> &END MGRID <br> &SCF <br> EPS_SCF 1.0E-6 <br> &END SCF<br> &XC <br> &XC_FUNCTIONAL BLYP<br> &END XC_FUNCTIONAL<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> ABC [angstrom] 15 15 15<br> &END CELL<br> &COORD <br> O 0 0 0<br> H 0.7 0.7 0<br> H -0.7 0.7 0<br> &END COORD<br> &KIND H <br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-BLYP-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-BLYP-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br>The BASIS_SET part:<br>H TZVP-GTH<br> 2<br> 1 0 0 5 3<br> 10.8827241585 -0.0167058885 0.0000000000 0.0000000000<br> 3.0968750876 -0.0627538300 0.0000000000 0.0000000000<br> 0.9874518162 -0.1917521975 0.0000000000 0.0000000000<br> 0.3450687533 -0.4173635232 1.0000000000 0.0000000000<br> 0.1492693554 -0.4270508887 0.0000000000 1.0000000000<br> 2 1 1 1 1<br> 0.7270000000 1.0000000000<br><br>O TZVP-GTH<br> 2<br> 2 0 1 5 3 3<br> 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000<br> 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000<br> 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000<br> 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000<br> 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000<br> 3 2 2 1 1<br> 1.1850000000 1.0000000000<br><br> The POTENTIAL part:<br>H GTH-BLYP-q1<br> 1<br> 0.20000000 2 -4.19596147 0.73049821<br> 0<br><br>O GTH-BLYP-q6<br> 2 4<br> 0.24342026 2 -16.99189235 2.56614206<br> 2<br> 0.22083140 1 18.38885102<br> 0.21720070 0<br></div>