Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation

[fquesada]

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
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