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Dear all,<br>
<br>
we are testing the calculations with non-local vdW functionals
(cp2k.2.4). We noticed that in all the testing files, argon01.inp -
argon11.inp, the pseudopotential (pp) settings are PADE, which is
used for LDA calculations. Since the xc functionals are
re-constructed for non-local vdW, we are wondering how to set pp, in
particular, rVV10, where no LDA contribution exists. Shall one use
GTH-PBE-q8 instead of GTH-PADE-q8 in this case (argon11.inp; see
bottom)? We do observe a big difference in energy for different
choice of pp. It seems that the pp won't be overridden after loading
the new xc functionals. Any instruction will be highly appreciated!<br>
<br>
Thanks a lot in advance for your help!<br>
<br>
Best Regards,<br>
<br>
Wei<br>
<br>
&GLOBAL<br>
PROJECT argon<br>
RUN_TYPE CELL_OPT<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<br>
&FORCE_EVAL<br>
METHOD QS<br>
STRESS_TENSOR ANALYTICAL<br>
&DFT<br>
BASIS_SET_FILE_NAME ../BASIS_MOLOPT<br>
POTENTIAL_FILE_NAME ../POTENTIAL<br>
&MGRID<br>
CUTOFF 180<br>
&END MGRID<br>
&QS<br>
METHOD GPW<br>
&END QS<br>
&SCF<br>
SCF_GUESS ATOMIC<br>
MAX_SCF 2<br>
EPS_SCF 1.0e-4<br>
&END SCF<br>
&XC<br>
<b> &XC_FUNCTIONAL</b><b><br>
</b><b> &LIBXC</b><b><br>
</b><b> FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE</b><b><br>
</b><b> &END LIBXC</b><br>
<b> &END XC_FUNCTIONAL</b><br>
&vdW_POTENTIAL<br>
DISPERSION_FUNCTIONAL NON_LOCAL<br>
&NON_LOCAL<br>
TYPE <b>RVV10</b><br>
PARAMETERS 6.3 0.0093<br>
VERBOSE_OUTPUT<br>
KERNEL_FILE_NAME ../rVV10_kernel_table.dat<br>
CUTOFF 80<br>
&END NON_LOCAL<br>
&END vdW_POTENTIAL<br>
&END XC<br>
&END DFT<br>
&SUBSYS<br>
&CELL<br>
ABC 5.31 5.31 5.31<br>
ALPHA_BETA_GAMMA 90 90 90<br>
&END CELL<br>
&COORD<br>
SCALED .TRUE.<br>
Ar 0.1 0.0 0.0<br>
Ar 0.5 0.5 0.0<br>
Ar 0.5 0.0 0.5<br>
Ar 0.0 0.5 0.5<br>
&END COORD<br>
&KIND Ar<br>
BASIS_SET DZVP-MOLOPT-SR-GTH-q8<br>
<b><font color="#ff0000"> POTENTIAL GTH-PADE-q8</font></b><br>
&END<br>
&END SUBSYS<br>
&END FORCE_EVAL<br>
&MOTION<br>
&CELL_OPT<br>
EXTERNAL_PRESSURE 0.0<br>
TYPE DIRECT_CELL_OPT<br>
OPTIMIZER CG<br>
MAX_ITER 2<br>
MAX_DR 0.003<br>
RMS_DR 0.0015<br>
MAX_FORCE 0.00045<br>
RMS_FORCE 0.0003<br>
&CG<br>
&LINE_SEARCH<br>
TYPE 2PNT<br>
&2PNT<br>
&END 2PNT<br>
&END LINE_SEARCH<br>
&END CG<br>
&END CELL_OPT<br>
&END MOTION<br>
<br>
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