<div dir="ltr"><div>Hello everyone!</div><div><br></div><div>I am a CP2K novice and I cannot understand why my calculations stall at iteration no 6 as can be seen in my energy file. The previous time steps converges rather fast but the 6th step reach SCF iteration 19 and then stalls. The job itself isn't ended until my scheduler declares a TIMEOUT after 24h.</div><div><br></div><div><br><br> Electronic density on regular grids: -2009.9999987606 0.0000012394<br> Core density on regular grids: 2009.9999999243 -0.0000000757<br> Total charge density on r-space grids: 0.0000011637<br> Total charge density g-space grids: 0.0000011637<br><br> Overlap energy of the core charge distribution: 0.00003261383677<br> Self energy of the core charge distribution: -13329.55226970244985<br> Core Hamiltonian energy: 3789.92136003552923<br> Hartree energy: 5506.65672156167420<br> Exchange-correlation energy: -1110.50411960884639<br> Electronic entropic energy: -0.00368413372033<br> Fermi energy: 0.07475177105403<br><br> Total energy: -5143.48195923617095<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -5143.481959946687311<br><br><br> Number of electrons: 2010<br> Number of occupied orbitals: 1011<br> Number of molecular orbitals: 1015<br><br> Number of orbital functions: 4985<br> Number of independent orbital functions: 4985<br><br> Extrapolation method: ASPC<br><br><br> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 Broy./Diag. 0.40E+00 2.8 0.00568008 -5143.4819392630 -5.14E+03<br> 2 Broy./Diag. 0.40E+00 3.3 0.02714760 -5143.4953758353 -1.34E-02<br> 3 Broy./Diag. 0.40E+00 3.3 0.02436830 -5143.4326737346 6.27E-02<br> 4 Broy./Diag. 0.40E+00 3.3 0.00552844 -5143.4913904187 -5.87E-02<br> 5 Broy./Diag. 0.40E+00 3.3 0.00680864 -5143.4879466454 3.44E-03<br> 6 Broy./Diag. 0.40E+00 4.4 0.00476463 -5143.4784125596 9.53E-03<br> 7 Broy./Diag. 0.40E+00 3.3 0.00368603 -5143.4837827209 -5.37E-03<br> 8 Broy./Diag. 0.40E+00 3.3 0.00094396 -5143.4820195120 1.76E-03<br> 9 Broy./Diag. 0.40E+00 3.3 0.00041156 -5143.4818756225 1.44E-04<br> 10 Broy./Diag. 0.40E+00 3.4 0.00021741 -5143.4819736168 -9.80E-05<br> 11 Broy./Diag. 0.40E+00 3.3 0.00001235 -5143.4819269254 4.67E-05<br> 12 Broy./Diag. 0.40E+00 3.3 0.00003013 -5143.4819865651 -5.96E-05<br> 13 Broy./Diag. 0.40E+00 3.3 0.00005158 -5143.4819302681 5.63E-05<br> 14 Broy./Diag. 0.40E+00 3.3 0.00004448 -5143.4820559681 -1.26E-04<br> 15 Broy./Diag. 0.40E+00 3.3 0.00002510 -5143.4819432354 1.13E-04<br> 16 Broy./Diag. 0.40E+00 3.3 0.00004060 -5143.4819603707 -1.71E-05<br> 17 Broy./Diag. 0.40E+00 3.3 0.00004038 -5143.4819140065 4.64E-05<br> 18 Broy./Diag. 0.40E+00 3.4 0.00002928 -5143.4819502987 -3.63E-05<br> 19 Broy./Diag. 0.40E+00 3.4 0.00001072 -5143.4819399902 1.03E-05<br> 20 Broy./Diag. 0.40E+00 3.3 0.00000999 -5143.4819362048 3.79E-06<br> 21 Broy./Diag. 0.40E+00 3.3 0.00000614 -5143.4819407286 -4.52E-06<br> 22 Broy./Diag. 0.40E+00 3.3 0.00000234 -5143.4819390803 1.65E-06<br> 23 Broy./Diag. 0.40E+00 3.3 0.00000308 -5143.4819430066 -3.93E-06<br> 24 Broy./Diag. 0.40E+00 3.3 0.00000494 -5143.4819335583 9.45E-06<br> 25 Broy./Diag. 0.40E+00 3.3 0.00000120 -5143.4819444943 -1.09E-05<br> 26 Broy./Diag. 0.40E+00 3.3 0.00000253 -5143.4819413859 3.11E-06<br> 27 Broy./Diag. 0.40E+00 3.4 0.00000242 -5143.4819435978 -2.21E-06<br> 28 Broy./Diag. 0.40E+00 3.4 0.00000291 -5143.4819402642 3.33E-06<br> 29 Broy./Diag. 0.40E+00 3.3 0.00000143 -5143.4819418637 -1.60E-06<br> 30 Broy./Diag. 0.40E+00 3.3 0.00000102 -5143.4819423279 -4.64E-07<br> 31 Broy./Diag. 0.40E+00 3.3 0.00000063 -5143.4819415066 8.21E-07<br><br> *** SCF run converged in 31 steps ***<br><br><br> Electronic density on regular grids: -2009.9999987606 0.0000012394<br> Core density on regular grids: 2009.9999999243 -0.0000000757<br> Total charge density on r-space grids: 0.0000011637<br> Total charge density g-space grids: 0.0000011637<br><br> Overlap energy of the core charge distribution: 0.00003261473219<br> Self energy of the core charge distribution: -13329.55226970244985<br> Core Hamiltonian energy: 3789.92164048954783<br> Hartree energy: 5506.65651348874781<br> Exchange-correlation energy: -1110.50417403312031<br> Electronic entropic energy: -0.00368436260763<br> Fermi energy: 0.07475203108369<br><br> Total energy: -5143.48194150658219<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -5143.481941384219681<br><br><br> Number of electrons: 2010<br> Number of occupied orbitals: 1011<br> Number of molecular orbitals: 1015<br><br> Number of orbital functions: 4985<br> Number of independent orbital functions: 4985<br><br> Extrapolation method: ASPC<br><br><br> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 Broy./Diag. 0.40E+00 2.9 0.00207530 -5143.4819301589 -5.14E+03<br> 2 Broy./Diag. 0.40E+00 3.3 0.01346923 -5143.4804830141 1.45E-03<br> 3 Broy./Diag. 0.40E+00 3.3 0.01301733 -5143.4854083707 -4.93E-03<br> 4 Broy./Diag. 0.40E+00 3.3 0.00589877 -5143.4846312429 7.77E-04<br> 5 Broy./Diag. 0.40E+00 3.3 0.00401189 -5143.4673877076 1.72E-02<br> 6 Broy./Diag. 0.40E+00 3.3 0.00288734 -5143.4859447857 -1.86E-02<br> 7 Broy./Diag. 0.40E+00 3.3 0.00236762 -5143.4814894209 4.46E-03<br> 8 Broy./Diag. 0.40E+00 3.3 0.00113378 -5143.4820810338 -5.92E-04<br> 9 Broy./Diag. 0.40E+00 3.3 0.00025573 -5143.4819764178 1.05E-04<br> 10 Broy./Diag. 0.40E+00 3.3 0.00010350 -5143.4819025801 7.38E-05<br> 11 Broy./Diag. 0.40E+00 3.3 0.00002121 -5143.4819665644 -6.40E-05<br> 12 Broy./Diag. 0.40E+00 3.3 0.00000391 -5143.4819176009 4.90E-05<br> 13 Broy./Diag. 0.40E+00 3.3 0.00003668 -5143.4819263899 -8.79E-06<br> 14 Broy./Diag. 0.40E+00 3.3 0.00003344 -5143.4819276354 -1.25E-06<br> 15 Broy./Diag. 0.40E+00 3.4 0.00002351 -5143.4819554425 -2.78E-05<br> 16 Broy./Diag. 0.40E+00 3.3 0.00002408 -5143.4818644329 9.10E-05<br> 17 Broy./Diag. 0.40E+00 3.3 0.00002796 -5143.4819442619 -7.98E-05<br> 18 Broy./Diag. 0.40E+00 3.3 0.00002579 -5143.4819304731 1.38E-05<br> 19 Broy./Diag. 0.40E+00 3.3 0.00001078 -5143.4819337418 -3.27E-06<br><br></div><div><br></div><div>I am running cp2k.popt from version 4.1 on an intel machine with 100 cores.</div><div><br></div><div>Best regards</div><div><br></div><div>Fabian Årén</div><div><br></div><div>PhD student<br></div></div>