The BIG different Between CP2K in all electron potential and G03

ning jiang jiangni... at gmail.com
Tue Nov 8 08:47:29 CET 2016


Dear ALL 

I have test the CP2K.4.1 and G03 at PBE, PBE0 AND TPSS level, the test 
result is followed:

 

G09

CP2K

PBE

-76.3327487

-76.3310874

TPSS

-76.4204004

-76.4107116

PBE0

-76.3369363

-76.3357600

we can see the different in TPSS is very large, I hope the CP2K expert can 
explain it. Thanks

test system: H2O 
basis set :6-31g**
the input file is listed here:



CP2K:
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 250
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      MAX_SCF 100
    &END SCF
#TPSS-function
      &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
        &END LIBXC
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC NONE
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-TPSS
#  TRACE
  PRINT_LEVEL MEDIUM
&END GLOBAL


G09:
  1 #pbepbe/6-31G**
  2
  3 H2O
  4
  5 0 1
  6     O   0.000000    0.000000   -0.065587
  7     H   0.000000   -0.757136    0.520545
  8     H   0.000000    0.757136    0.520545


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