[CP2K:6710] Re: Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?

[Ari Paavo Seitsonen]

Hello,

  Too few added states? "ADDED_MOS"

  Please notice that, to the best of my knowledge, the method implemented
in CP2K/QuickStep is indeed only the mean-field approximation, it has
little to do with the "real" temperature of the electrons - some one please
correct me if I am wrong. There are "free energy" variants of the Kohn-Sham
method in the literature, I do not know how accurate/well-founded they are.

    Greetings from Montrouge,

       apsi

2015-06-29 3:12 GMT+02:00 <jian... at gmail.com>:

> Thank Samuel and Matt for your reply.
>
> May be the system is difficult for simulating, which is in high
> temperature and high density, and the system will gradually become a high
> density and temperature plasma, so I need the nuclear temperature=
> electronic temperature, we test, but some warnings about molecular orbital.
>
>
>
> *** 19:54:49 WARNING in qs_mo_occupation:set_mo_occupation_1 :: ***
>
>  *** Fermi-Dirac smearing includes the first MO                  ***
>
>
>
>
>
> By the way, when temperature is lower and about 300 K, the pressure is
> negative, why?
>
> The input file
>
> ##########################################
>
> &GLOBAL
>
>   PROJECT 64O2-MD
>
>   RUN_TYPE MD
>
>   PRINT_LEVEL LOW
>
> &END GLOBAL
>
>
>
> &MOTION
>
>   &MD
>
>     ENSEMBLE NVT
>
>     STEPS 10000
>
>     TIMESTEP 0.5
>
>     TEMPERATURE 10000
>
>     &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 800 800
>
>       &SMEAR
>
>         ELECTRONIC_TEMPERATURE 10000
>
>         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 10.1007 10.1007 10.1007
>
>     &END CELL
>
>     &COORD
>
>      SCALED
>
>      @INCLUDE './64o2.xyz0'
>
>     &END COORD
>
>     &KIND O
>
>       BASIS_SET DZVP-GTH-PADE
>
>       POTENTIAL GTH-PADE-q6
>
>     &END KIND
>
>   &END SUBSYS
>
> &END FORCE_EVAL
>
> ##########################################
>
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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