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

Matt W mattwa... at gmail.com
Wed Jul 19 11:14:52 CEST 2017


Hi,

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).

Matt

On Wednesday, July 19, 2017 at 10:04:16 AM UTC+1, fquesada wrote:
>
> 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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