<div dir="ltr"><div>Hi,</div><div><br></div><div>I am struggling to figure out, how to correctly use the MOM method to specify that the carbon atom in methane should have a core hole, i.e. to remove one core electron from the system. When I use the following input, the program crashes with a segmentation fault. However, since I ran the test on the UK national supercomputer Archer using the default version of CP2K, I would be surprised if it were compiled incorrectly, + I have been able to run other calculations with no problems on the same system. The ground state calculation with the same basis set runs smoothly in no time at all.</div><div><br></div><div>Any help would be greatly appreciated.</div><div><br></div><div>Best Regards,</div><div><br></div><div>Matthias</div><div><br></div><div>P.S. I am aware that a similar question has been asked before, but since it didn't receive any responses I thought I should start a new one. https://groups.google.com/forum/#!searchin/cp2k/mom%7Csort:date/cp2k/JVKa3FqbUS0/_O-xtwgZAgAJ<br></div><div><br></div><div><br></div><div>&GLOBAL<br> PROJECT methane<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> &POISSON<br> PERIODIC NONE<br> PSOLVER WAVELET<br> &END POISSON<br> &QS<br> METHOD GAPW<br> &END QS<br><br> CHARGE 1<br> MULTIPLICITY 2<br> LSD<br><br> &SCF<br> MAX_ITER_LUMOS 10000<br> EPS_SCF 1.0E-6<br> SCF_GUESS ATOMIC<br> MAX_SCF 60<br> EPS_LUMOS 0.000001<br> &OUTER_SCF<br> EPS_SCF 1.0E-6<br> MAX_SCF 6<br> &END<br> &MOM<br> DEOCC_BETA 1<br> PROJ_FORMULA SUM<br> &END MOM<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br><br> &SUBSYS<br> &CELL<br> ABC 10 10 10<br> PERIODIC NONE<br> &END CELL<br> &TOPOLOGY<br> &CENTER_COORDINATES<br> &END<br> &END<br> &COORD<br> C 0.00000010 -0.00000174 0.00000062<br> H 0.97867541 0.00000198 0.49253941<br> H 0.00648797 0.72060111 -0.82527843<br> H -0.77313050 0.28064054 0.72381230<br> H -0.21202870 -1.00124727 -0.39108047<br> &END COORD<br> &KIND H<br> &BASIS<br> 6<br> 1 0 0 4 1<br> 0.754732D+02 0.427821D-02<br> 0.113575D+02 0.328672D-01<br> 0.260081D+01 0.159578D+00<br> 0.735503D+00 0.500000D+00<br> 1 0 0 1 1<br> 0.231761D+00 1.0000000<br> 1 0 0 1 1<br> 0.741675D-01 1.0000000<br> 1 1 1 1 1<br> 0.160000D+01 1.0000000<br> 1 1 1 1 1<br> 0.450000D+00 1.0000000<br> 1 2 2 1 1<br> 0.125000D+01 1.0000000<br> &END<br> POTENTIAL ALL<br> &POTENTIAL<br> 1 0 0<br> 0.20000000 0<br> &END<br> &END KIND<br> &KIND C<br> &BASIS<br> 17<br> 1 0 0 7 1<br> 0.272316E+08 0.979800E-06<br> 0.108927E+07 0.441346E-04<br> 0.871412E+05 0.784056E-03<br> 0.130520E+05 0.639707E-02<br> 0.297061E+04 0.333869E-01<br> 0.841460E+03 0.140202E+00<br> 0.274589E+03 0.500000E+00<br> 1 0 0 1 1<br> 0.992150E+02 1.0000000<br> 1 0 0 1 1<br> 0.386940E+02 1.0000000<br> 1 0 0 1 1<br> 0.159109E+02 1.0000000<br> 1 0 0 1 1<br> 0.676677E+01 1.0000000<br> 1 0 0 1 1<br> 0.289837E+01 1.0000000<br> 1 0 0 1 1<br> 0.822020E+00 1.0000000<br> 1 1 1 3 1<br> 0.963557E+03 0.290977E-02<br> 0.148240E+03 0.568381E-01<br> 0.349117E+02 0.500000E+00<br> 1 1 1 1 1<br> 0.108936E+02 1.0000000<br> 1 1 1 1 1<br> 0.419336E+01 1.0000000<br> 1 1 1 1 1<br> 0.171343E+01 1.0000000<br> 1 1 1 1 1<br> 0.735662E+00 1.0000000<br> 1 0 1 1 1 1<br> 0.323000E+00 1.0000000 1.0000000<br> 1 0 1 1 1 1<br> 0.123000E+00 1.0000000 1.0000000<br> 1 2 2 1 1<br> 0.520000E+01 1.0000000<br> 1 2 2 1 1<br> 0.135000E+01 1.0000000<br> 1 2 2 1 1<br> 0.520000E+00 1.0000000<br> &END<br> POTENTIAL ALL<br> &POTENTIAL<br> 4 2 0<br> 0.34883045 0<br> &END<br> &BS<br> &BETA<br> L 0<br> N 1<br> NEL -2<br> &END BETA<br> &END BS<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div>