Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?

[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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