<div dir="ltr">Hi,<div> </div><div>with your minimal basis set you do not have any extra orbitals to add. You need a bigger basis set (and unit cell, or k-points).</div><div> </div><div>Matt On Wednesday, July 19, 2017 at 10:04:16 AM UTC+1, fquesada wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> Dear cp2k users, I am relatively new to the program and I am interested in performing static DFT energy and force calculations for Magnesium. The code I wrote to perform the calculation runs smoothly in general until I add a “SMEAR” section and “ADDED_MOS”, which then yields the following error: ________________________________________________________________ *** 16:57:26 WARNING in qs_environment:qs_init_subsys :: More added MOs *** *** requested than available. The full set of unoccupied MOs will be used. *** ******************************************************* *** ERROR in qs_init_subsys (MODULE qs_environment) *** ******************************************************* *** Extra MOs (ADDED_MOS) are required for smearing *** *** Program stopped at line number 1190 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K ________________________________________________________________ Despite trying to increase/decrease the number of added molecular orbitals for “ADDED_MOS”, I still get the error and the simulation can’t run. I would very much appreciate somebody’s help in trying to understand why the code is not working properly and how I could improve it. I attached my code below this message for reference. Thank you in advance for your comments, Cheers, Felipe ________________________________________________________________ &GLOBAL PROJECT magnesium_10 RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &KIND Mg ELEMENT Mg BASIS_SET SZV-GTH POTENTIAL GTH-PBE-q10 &END KIND &CELL A 3.209400000 0.000000000 0.000000000 B 0.000000000 3.209400000 0.000000000 C 0.000000000 0.000000000 5.210800000 ALPHA_BETA_GAMMA 90.0000000 90.0000000 120.0000000 &END CELL &COORD Mg 0.000000000 0.000000000 0.000000000 Mg 0.333333333 0.666666666 0.500000000 &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-10 &END QS &MGRID NGRIDS 4 CUTOFF 300 REL_CUTOFF 60 &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 300 ADDED_MOS 10 &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING &END SCF &END DFT &PRINT &FORCES ON &END FORCES &END PRINT &END FORCE_EVAL </blockquote></div></div>