The warning in the MD calculation

[Marcella Iannuzzi]

Hi jianzhifu,

Those warnings tell you that the Fermi-Dirac  smearing involves all the 
molecular orbitals, from the lowest to the highest in energy, 
which should not be the case. The Smearing should be applied only within a 
limited range of energies around the Fermi energy.
However, this behaviour is not surprising, since the electronic 
temperature, which determines the broadening of the smearing,  is set 
larger than 17000 Kelvin in your input.  
By the way, also the temperature of the atomic system is set at the same 
value, are you sure that you want to run MD at this temperature?

Regards
Marcella


On Wednesday, June 10, 2015 at 2:10:51 AM UTC+2, jia... at gmail.com wrote:
>
> Dear cp2k users,
>
> When I do a MD simulation, there are two warning in each SCF calculation?
> Could you give me some advice?
>
>  ===== Routine Calling Stack ===== 
>
>             8 set_mo_occupation_1
>             7 set_mo_occupation_2
>             6 scf_env_do_scf_inner_loop
>             5 scf_env_do_scf
>             4 qs_energies_scf
>             3 qs_forces
>             2 qs_mol_dyn_low
>             1 CP2K
>
>  *** 19:54:49 WARNING in qs_mo_occupation:set_mo_occupation_1 :: ***
>  *** Fermi-Dirac smearing includes the first MO                  ***
>
>
>  *** 19:54:49 WARNING in qs_mo_occupation:set_mo_occupation_1 ::         
>  ***
>  *** Fermi-Dirac smearing includes the last MO => Add more MOs for proper 
> ***
>  *** smearing.                                                           
>  ***
>
>
> The input file 
> ##########################################
> &GLOBAL
>   PROJECT 64Ar-MD
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE NVT
>     STEPS 10000
>     TIMESTEP 0.5
>     TEMPERATURE 17200
>     &THERMOSTAT
>        REGION GLOBAL
>        TYPE NOSE
>        &NOSE
>          LENGTH 3
>          TIMECON 1.0
>        &END
>     &END
>   &END MD
>   &PRINT
>     &STRESS SILENT
>     &END STRESS
>   &END PRINT
> &END MOTION
>
> &FORCE_EVAL
>   METHOD Quickstep
>   STRESS_TENSOR ANALYTICAL 
>   &DFT
>     BASIS_SET_FILE_NAME 
> /home/myu1410/work/cp2k/261/cp2k-2.6.1/data/BASIS_SET
>     POTENTIAL_FILE_NAME 
> /home/myu1410/work/cp2k/261/cp2k-2.6.1/data/POTENTIAL
>     MULTIPLICITY 1
>     &MGRID
>       CUTOFF 400
>       NGRIDS 4
>       REL_CUTOFF 30
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-12
>       EPS_GVG 1.0E-6
>       EPS_PGF_ORB 1.0E-6
>       MAP_CONSISTENT
>     &END QS
>     &SCF
>       MAX_SCF 200
>       SCF_GUESS atomic
>       EPS_SCF 1.00E-04
>       CHOLESKY INVERSE
>       &DIAGONALIZATION
>       &END DIAGONALIZATION
> #      &OT
> #      &END OT
>       ADDED_MOS 100 100
>       &SMEAR
>         ELECTRONIC_TEMPERATURE 17200
>         METHOD FERMI_DIRAC
>       &END SMEAR
>       &MIXING
>         METHOD BROYDEN_MIXING
>         ALPHA 0.6
>         BETA 1.0
>         NBROYDEN 15
>       &END
>     &END SCF
>     &XC
>       &XC_GRID
>         XC_SMOOTH_RHO NN10
>         XC_DERIV SPLINE2
>       &END XC_GRID
>       &XC_FUNCTIONAL Pade
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 13.00535 13.00535 13.00535
>     &END CELL
>     &COORD
>      SCALED
>      @INCLUDE './64ar.xyz0'
>     &END COORD                                              
>     &KIND Ar                   
>       BASIS_SET DZVP-GTH-PADE    
>       POTENTIAL GTH-PADE-q8     
>     &END KIND                   
>   &END SUBSYS                   
> &END FORCE_EVAL 
> ##########################################
>
> Thanks!
>
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