[CP2K:8356] The BIG different Between CP2K in all electron potential and G03

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Nov 8 08:58:07 CET 2016


Hi

The meta-functionals are not working properly with the GAPW
method (see many discussions in this mailing list).
There is currently no fix available for this.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: ning jiang 
Sent by: cp... at googlegroups.com
Date: 11/08/2016 08:47AM
Subject: [CP2K:8356] The BIG different Between  CP2K in all electron potential and G03

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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