<p>Dear CP2K users,</p>
<p>I am running a calculation for a molecule adsorbed on an Au(111) surface. The slab contains about 400 Au atoms. The job starts but stops right after the first SCF iteration without proceeding further. There is no explicit error message in the output, only that the job terminates after the first iteration.</p><p><b> The calculation abruptly stops here always:</b><br /><br /> Total Charge -0.991<br /> !-----------------------------------------------------------------------------!</p><p><b>The input is:</b></p><p>&FORCE_EVAL<br /> METHOD Quickstep<br /> &DFT<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME GTH_POTENTIALS<br />UKS T<br />CHARGE -1<br /> MULTIPLICITY 1<br /> &MGRID<br />NGRIDS 5<br />CUTOFF 450<br />REL_CUTOFF 60<br />&END MGRID<br /> &QS<br /> EPS_DEFAULT 1.0E-12<br /> #MAP_CONSISTENT T<br /> EXTRAPOLATION PS<br /> EXTRAPOLATION_ORDER 3<br /> &END QS<br />&SCF<br /> SCF_GUESS ATOMIC<br /> EPS_SCF 1.0E-7<br /> MAX_SCF 1000<br /> CHOLESKY INVERSE<br /> ADDED_MOS 100<br /> &SMEAR ON<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /> &DIAGONALIZATION<br /> ALGORITHM STANDARD<br /> &END DIAGONALIZATION<br /> &MIXING<br /> METHOD BROYDEN_MIXING<br /> ALPHA 0.4<br /> NBROYDEN 8<br /> &END MIXING<br /> &END SCF<br />&XC<br /> &XC_GRID<br /> XC_SMOOTH_RHO NN50<br /> XC_DERIV NN50_SMOOTH<br /> &END XC_GRID<br /> &XC_FUNCTIONAL NO_SHORTCUT<br /> &PBE T<br /> &END PBE<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> R_CUTOFF 1.000000000000000E+01<br /> TYPE DFTD2<br /> SCALING 1.0000000000000000E+00<br /> ATOMPARM Au 26.67 1.660<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> DENSITY_CUTOFF 1.0E-9<br /> GRADIENT_CUTOFF 1.0E-9<br /> TAU_CUTOFF 1.0E-9<br /> &END XC<br /> &END DFT<br />&SUBSYS<br />&CELL<br />ABC 28.837936 28.837936 57.063823<br />ALPHA_BETA_GAMMA 90.0 90.0 120.0<br />PERIODIC XYZ<br />&END CELL<br />&COORD</p><p>&END COORD<br />&KIND Au<br />ELEMENT Au<br />BASIS_SET DZVP-MOLOPT-SR-GTH<br />POTENTIAL GTH-PBE-q11<br />&END KIND<br />&KIND Y<br />ELEMENT Y<br />BASIS_SET DZVP-MOLOPT-SR-GTH<br />POTENTIAL GTH-PBE-q11<br />&END KIND<br />&KIND C<br />ELEMENT C<br />BASIS_SET DZVP-MOLOPT-GTH<br />POTENTIAL GTH-PBE-q4<br />&END KIND<br />&KIND H<br />ELEMENT H<br />BASIS_SET DZVP-MOLOPT-GTH<br />POTENTIAL GTH-PBE-q1<br />&END KIND<br />&KIND S<br />ELEMENT S<br />BASIS_SET DZVP-MOLOPT-GTH<br />POTENTIAL GTH-PBE-q6<br />&END KIND<br />&KIND B<br />ELEMENT B<br />BASIS_SET DZVP-MOLOPT-SR-GTH<br />POTENTIAL GTH-PBE-q3<br />&END KIND<br />&END SUBSYS<br />&END FORCE_EVAL<br />&MOTION<br /> &GEO_OPT<br />MAX_FORCE 0.0009<br />MAX_ITER 500<br /> OPTIMIZER LBFGS<br /> TYPE MINIMIZATION<br /> &END GEO_OPT<br /> &CONSTRAINT<br /> &FIXED_ATOMS<br /> COMPONENTS_TO_FIX XYZ<br />LIST 1..200<br /> &END FIXED_ATOMS<br /> &END CONSTRAINT<br />&END MOTION<br />&GLOBAL<br /> PROJECT Bs1<br /> PRINT_LEVEL MEDIUM<br /> RUN_TYPE GEO_OPT<br />&END GLOBAL</p><p><b>Error:</b></p><p>Primary job terminated normally, but 1 process returned<br />a non-zero exit code. Per user-direction, the job has been aborted.<br />--------------------------------------------------------------------------<br />--------------------------------------------------------------------------<br />mpirun noticed that process rank 9 with PID 0 on node cn074 exited on signal 9 (Killed).<br />--------------------------------------------------------------------------</p><p>Kindly help.</p>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ae056188-8de8-46af-a867-5f2516add0cbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ae056188-8de8-46af-a867-5f2516add0cbn%40googlegroups.com</a>.<br />