<div dir="ltr">Dear Lifeng,<div><br></div><div>the code is experimental so it may happen. Could you please attach your full input?</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>четверг, 16 мая 2019 г., 8:51:39 UTC+2 пользователь linfeng gan написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">

<p class="MsoNormal"><span lang="EN-US">Dear Vladimir,</span></p>

<p class="MsoNormal"><span lang="EN-US">It worked after I set GRID_OPT to be TRUE.!
Thank your Vladimir.</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">I still need some your help since I has not
much experiences in the EMBED calculations. I found that the embedding DFTB and
PDB calculations were very hard to converged even after 100 optimize steps for H2O-H2
system. For example, after 50 iterations, I got following error massage,</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">--------<span>  </span>Optimize embedding potential info at step
=<span>    </span>50 ------------</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Functional value<span>         </span>=<span>                  </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Real energy change<span>         </span>=<span>                  </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Step size<span>                  </span>=<span>         </span>0.5000000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Trust radius<span>               </span>=<span>         </span>0.5000000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>-----------------------------<wbr>----------------------</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"> </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Convergence check :</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Maximum density difference<span>                </span>= ********************</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Convergence limit for max. density diff.<span>  </span>=<span>        
</span>0.0250000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Convergence in max. density diff.<span>    </span>=<span>                   </span>NO</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Integrated density difference<span>             </span>=<span>                  </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Conv. limit for integrated density diff.<span>  </span>=<span>        
</span>0.5000000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Convergence in integrated density diff.<span>    </span>=<span>                   </span>NO</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Integrated squared density difference<span>     </span>=<span>                  </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"> </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>Maximum density change in:</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>subsystem<span> 
</span>1, spin<span>  </span>1:<span>        </span>0.0000000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>subsystem<span> 
</span>2, spin<span>  </span>1:<span>        </span>0.0000000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"> </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*****************************<wbr>******************************<wbr>********************</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*<span>  
</span>___<span>                           <wbr>                              <wbr>             
</span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*<span> 
</span>/<span>   </span>\<span>                             <wbr>  </span><span>                              <wbr>         </span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>* [ABORT]<span>                       <wbr>                              <wbr>               
</span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*<span> 
</span>\___/<span>             </span>Embedding
potential optimization not converged.<span>         
</span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*<span>   
</span>|<span>                             <wbr>                 </span><span>                          </span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*<span> 
</span>O/|<span>                           <wbr>                              <wbr>              
</span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>* /| |<span>                             <wbr>                              <wbr>            
</span>*</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>* / \<span>                             <wbr>                  
</span>force_env_methods.F:1483 *</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span> </span>*****************************<wbr>******************************<wbr>********************</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">As you can see, the “Integrated density
difference” value was NaN and the embedding potential optimization was not
converged. And I found that the embedding potential was also NaN too which wrote
in the h2o_h2_dftb_pbe_DFET-embed_<wbr>pot_*.cube files. Is these normal output for
the embed calculation? Or how can I fix this?</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">Quickstep-</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>EMBEDDING POTENTIAL at optimization step<span>            </span>1</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>5<span>   
</span>0.000000<span>    </span>0.000000<span>    </span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>   </span>75<span>   
</span>0.125982<span>    </span>0.000000<span>    </span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>   </span>75<span>   
</span>0.000000<span>    </span>0.125982<span>    </span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>   </span>75<span>   
</span>0.000000<span>    </span>0.000000<span>    </span>0.125982</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>8<span>   
</span>0.000000<span>    </span>3.307021<span>    </span>2.834589<span>   
</span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>1<span>   
</span>0.000000<span>    </span>1.889726<span>    </span>1.889726<span>   
</span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>1<span>    </span>0.000000<span>    </span>4.724315<span>   
</span>1.889726<span>    </span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>1<span>   
</span>0.000000<span>    </span>3.307021<span>    </span>5.196747<span>   
</span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>1<span>   
</span>0.000000<span>    </span>3.307021<span>    </span>6.614041<span>   
</span>0.000000</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span>          </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>  </span>0.00000E+00<span> 
</span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>          </span>NaN<span> 
</span>0.00000E+00<span>          </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span> 
</span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00<span>          </span>NaN<span>  </span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span> 
</span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00<span>          </span>NaN<span>  </span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span><span>        </span>NaN<span>          </span>NaN<span>          </span>NaN<span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>  </span>0.00000E+00<span>          </span>NaN<span>          </span>NaN</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NaN<span> 
</span>0.00000E+00<span>  </span>0.00000E+00<span>          </span>NaN<span> 
</span>0.00000E+00<span>          </span>NaN</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">Yours,</span></p>

<p class="MsoNormal"><span lang="EN-US">Linfeng</span></p>

<br><br>在 2019年5月15日星期三 UTC+8下午7:51:27,Vladimir Rybkin写道:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Linfeng<div><br></div><div>1) the first force_eval is the &EMBED one, the others are  actual subsystems.</div><div><br></div><div>2) >> The first FORCE_EVA section should be descripting how the other 4 FORCE_EVAL embed and how to mapping the fragments. The Am I correct?</div><div>Yes</div><div><br></div><div>3) to 6) Yes</div><div><br></div><div>The error is as follows: for DFTB there is no basis set. However, in OPT_EMBED you ask for GRID_OPT .FALSE. This is not obvious but: the embedding potential optimization is requested in the finite RI basis of the total system. This basis, however, is not specified in DFTB. So, to make a long story short, set GRID_OPT .TRUE. This is general, safe and fast (and the default).</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir <br><br>среда, 15 мая 2019 г., 12:18:52 UTC+2 пользователь linfeng gan написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">Hi Vladimir,</span></p>

<p class="MsoNormal"><span lang="EN-US">Thanks for your feedback. But there are
still something confusing me. The input which I used was simply modified form “tests/QS/regtest-embed/H2O_<wbr>H2_pbe_mp2.inp”
in the CP2K test dir. Correct me if I understand the input keyword wrong.</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">In the input system, there are a water
molecular and a hydrogen molecular.</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(1)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question one</span></p>

<p class="MsoNormal"><span lang="EN-US">The MULTIPLE_FORCE_EVALS section, I set</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>FORCE_EVAL_ORDER 2 3 4 5</span></p>

<p class="MsoNormal"><span lang="EN-US">So, there should be 5 FORCE_EVAL sections
in my input file. Am I correct?</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(2)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question two</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!FORCE_EVA section 1 </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!mapping the fragments </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">The first FORCE_EVA section should be descripting
how the other 4 FORCE_EVAL embed and how to mapping the fragments. The Am I correct?</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(3)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question three</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!FORCE_EVA section 2 </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!Subsys 1 the H2O
molecular</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">The second FORCE_EVA section should be descripting
how to calculate the H2O molecular energy with DFTB. </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(4)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question 4</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!FORCE_EVA section 3 </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!Subsys 2 the H2
molecular</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&DFT</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span>CLUSTER_EMBED_SUBSYS .TRUE.</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&END QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&END DFT</span></p>

<p class="MsoNormal"><span lang="EN-US"><span>    </span></span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">The third FORCE_EVA section should be descripting
how to calculate the H2 molecular energy with DFTB. This is the embedded
cluster and the <span style="color:red">CLUSTER_EMBED_SUBSYS .TRUE. </span>is
set.</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(5)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question five</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!FORCE_EVA section 4</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!<a name="573c0e8c-dabf-4c23-8ad5-7df9b059f77b@googlegroups.com_6543435d-9023-4476-8117-c758c773616d@googlegroups.com_380ddddd-fc80-4b12-b63c-7227d3c5874d@googlegroups.com__Hlk8834912">Total
system including H2O and H2</a></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&DFT</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span>REF_EMBED_SUBSYS .TRUE.</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span>&OPT_EMBED</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>REG_LAMBDA 0.00001</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>N_ITER 3</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>DENS_CONV_INT 0.5</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>DENS_CONV_MAX 0.025</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>OPTIMIZER QUASI_NEWTON</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>               </span>GRID_OPT .FALSE.</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span>&END OPT_EMBED</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&END QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&END DFT</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">The fourth FORCE_EVA section descripting how
to calculate the total system, including H2O and H2 molecular, energy with
DFTB. Because this is the total system, the <span style="color:red">REF_EMBED_SUBSYS
.TRUE.</span> is set.<span style="color:red"></span></span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p style="margin-left:18.0pt"><span lang="EN-US"><span>(6)<span style="font:7.0pt "Times New Roman"">  
</span></span></span><span lang="EN-US">Question six</span></p>

<p class="MsoNormal"><span lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span lang="EN-US">!FORCE_EVA section 5 </span></p>

<p class="MsoNormal"><span lang="EN-US">!</span></p>

<p class="MsoNormal"><span lang="EN-US">!Higher level calculation on subsys 2, the
H2O </span></p>

<p class="MsoNormal"><span lang="EN-US">!*****************************<wbr>**</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&DFT</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>            </span>HIGH_LEVEL_EMBED_SUBSYS .TRUE.</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&END QS</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>    </span>&END DFT</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">The fifth FORCE_EVA section descripting how
to calculate the higher level system, in this case H2, energy with PBE. The <span style="color:red">HIGH_LEVEL_EMBED_SUBSYS .TRUE. </span>should be set in this
section.<span style="color:red"></span></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"> </span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">To avoid the grid influence I set the same
grids for all the subsystem as follow,</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&MGRID</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>NGRIDS 5</span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>CUTOFF 600<span>     </span></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>          </span>REL_CUTOFF 60<span>   </span></span></p>

<p class="MsoNormal"><span style="color:red" lang="EN-US"><span>        </span>&END MGRID</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">But I still got the same error,</span></p>

<p class="MsoNormal"><span lang="EN-US">******************************<wbr>******************************<wbr>*******************</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*<span>  
</span>___<span>                           <wbr>                              <wbr>             
</span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*<span> 
</span>/<span>   </span>\<span>                             <wbr>           </span><span>                              </span><wbr>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*
[ABORT]<span>                       <wbr>                              <wbr>               
</span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*<span> 
</span>\___/<span>               </span>The pointer
gto_basis_set is not associated<span>           
</span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*<span>   
</span>|<span>                             <wbr>                         
</span><span>                 </span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*<span> 
</span>O/|<span>                           <wbr>                              <wbr>              
</span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>* /|
|<span>                             <wbr>                              <wbr>            
</span>*</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>* /
\<span>                             <wbr>             
</span>aobasis/basis_set_types.F:791 *</span></p>

<p class="MsoNormal"><span lang="EN-US"><span> </span>*****************************<wbr>******************************<wbr>********************</span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">What should I do next? I post my input file in the end of this,<br></span></p>

<p class="MsoNormal"><span lang="EN-US"> </span></p>

<p class="MsoNormal"><span lang="EN-US">Regards,</span></p>

<p class="MsoNormal"><span lang="EN-US">Linfeng</span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal"><span lang="EN-US">&GLOBAL                       <wbr>                              <wbr>                              <wbr>        <br>    PROJECT  h2o_h2_dftb_pbe_DFET<br>    PRINT_LEVEL HIGH<br>    RUN_TYPE ENERGY<br>&END GLOBAL<br><br>&MULTIPLE_FORCE_EVALS<br>    FORCE_EVAL_ORDER 2 3 4 5<br>    MULTIPLE_SUBSYS T<br>&END MULTIPLE_FORCE_EVALS<br><br><br>!*****************************<wbr>**<br>!FORCE_EVA section 1 <br>!<br>!mapping the fragments <br>!*****************************<wbr>**<br>&FORCE_EVAL<br><br>    METHOD EMBED<br>    <br>    !Select DFET or DMFET. Default value: DFET<br>    &EMBED DFET<br>       NGROUPS 1<br>       &MAPPING<br>          &FORCE_EVAL_EMBED<br>             &FRAGMENT 1<br>                1 3  <br>             &END<br>             &FRAGMENT 2<br>                4 5  <br>             &END<br>             &FRAGMENT 3<br>                1 5  <br>             &END<br>          &END<br>          &FORCE_EVAL 1<br>             &FRAGMENT 1<br>                1 3<br>                MAP 1 <br>              &END<br>          &END<br>          &FORCE_EVAL 2<br>             &FRAGMENT 1<br>                1 2<br>                MAP 2 <br>             &END<br>          &END<br>          &FORCE_EVAL 3<br>             &FRAGMENT 1<br>                1 5<br>                MAP 3 <br>              &END<br>          &END<br>          &FORCE_EVAL 4<br>             &FRAGMENT 1<br>                1 2<br>                MAP 2 <br>             &END<br>          &END<br>       &END<br>    &END EMBED<br>    <br>    &SUBSYS<br>      &CELL<br>        ABC [angstrom]  5.000   5.000  5.000<br>      &END CELL<br>      <br>      &COORD<br>          O      1.75  1.5  0.0   <br>          H      1.0   1.0  0.0   <br>          H      2.5   1.0  0.0    <br>          H      1.75  2.75  0.0   <br>          H      1.75  3.50 0.0    <br>      &END<br>      <br>    &END SUBSYS<br>    <br>&END FORCE_EVAL<br><br><br><br>!*****************************<wbr>**<br>!FORCE_EVA section 2 <br>!<br>!Subsys 1 the H2O molecular<br>!*****************************<wbr>**<br>&FORCE_EVAL<br><br>    METHOD Quickstep<br>    <br>    &SUBSYS<br>        &CELL<br>            ABC [angstrom]    5.000   5.000  5.000<br>        &END CELL<br>        <br>        &COORD<br>            O      1.75  1.5  0.0   <br>            H      1.0   1.0  0.0   <br>            H      2.5   1.0  0.0 <br>        &END COORD<br>        <br>    &END SUBSYS<br><br>    &DFT<br>        &QS<br>        <br>          METHOD DFTB<br>          &DFTB<br>            SELF_CONSISTENT    T<br>            &PARAMETER<br>              PARAM_FILE_PATH  DFTB/scc<br>              PARAM_FILE_NAME  scc_parameter<br>              UFF_FORCE_FIELD  ../uff_table<br>            &END PARAMETER<br>          &END DFTB<br>          <br>        &END QS<br>        <br>        &POISSON<br>            &EWALD<br>               EWALD_TYPE SPME<br>               GMAX 25<br>            &END EWALD<br>            POISSON_SOLVER ANALYTIC<br>        &END POISSON<br>        <br>        &MGRID<br>          NGRIDS 5<br>          CUTOFF 600     <br>          REL_CUTOFF 60   <br>        &END MGRID<br>        <br>        <br>        &SCF<br>            MAX_SCF 100           !Maximum number of SCF iteration<br>            <br>            &OT<br>                PRECONDITIONER FULL_SINGLE_INVERSE<br>                MINIMIZER DIIS<br>            &END OT<br>          <br>        &END SCF<br>      <br>    &END DFT<br>    <br>    STRESS_TENSOR ANALYTICAL<br>  <br>&END FORCE_EVAL<br><br><br><br><br>!*****************************<wbr>**<br>!FORCE_EVA section 3 <br>!<br>!Subsys 2 the H2 molecular<br>!*****************************<wbr>**<br>&FORCE_EVAL<br><br>    METHOD Quickstep<br>    <br>    &SUBSYS     <br>    <br>      &CELL<br>          ABC [angstrom]    5.000   5.000  5.000      <br>      &END CELL<br>      <br>        <br>      &COORD   <br>          H      1.75  2.75  0.0   <br>          H      1.75  3.50 0.0 <br>      &END COORD<br>    <br>    &END SUBSYS<br>    <br>    &DFT<br>        &QS<br>            CLUSTER_EMBED_SUBSYS .TRUE.<br>            <br>            METHOD DFTB<br>            &DFTB<br>              SELF_CONSISTENT    T<br>              &PARAMETER<br>                PARAM_FILE_PATH  DFTB/scc<br>                PARAM_FILE_NAME  scc_parameter<br>                UFF_FORCE_FIELD  ../uff_table<br>              &END PARAMETER<br>            &END DFTB<br>            <br>        &END QS<br>        <br>        &POISSON<br>            &EWALD<br>                EWALD_TYPE SPME<br>                GMAX 25<br>            &END EWALD<br>            POISSON_SOLVER ANALYTIC<br>        &END POISSON<br>        <br>        &MGRID<br>          NGRIDS 5<br>          CUTOFF 600     <br>          REL_CUTOFF 60   <br>        &END MGRID<br>        <br>        &SCF<br>            MAX_SCF 100         <br>            <br>            &OT<br>                PRECONDITIONER FULL_SINGLE_INVERSE<br>                MINIMIZER DIIS<br>            &END OT<br>          <br>        &END SCF<br>      <br>    &END DFT<br>    <br>    STRESS_TENSOR ANALYTICAL<br>  <br>  <br>&END FORCE_EVAL<br><br><br><br>!*****************************<wbr>**<br>!FORCE_EVA section 4<br>!<br>!Total system including H2O and H2<br>!*****************************<wbr>**<br>&FORCE_EVAL<br><br>    METHOD Quickstep<br>     <br>    &SUBSYS<br>        &CELL<br>           ABC [angstrom]    5.000   5.000  5.000<br>        &END CELL<br>        <br>        <br>        &COORD<br>            O      1.75  1.5  0.0   <br>            H      1.0   1.0  0.0   <br>            H      2.5   1.0  0.0    <br>            H      1.75  2.75  0.0   <br>            H      1.75  3.50 0.0 <br>        &END COORD<br>        <br>    &END SUBSYS<br>   <br>    &DFT<br>        &QS<br>            REF_EMBED_SUBSYS .TRUE.<br>            <br>            &OPT_EMBED<br>               REG_LAMBDA 0.00001<br>               N_ITER 3<br>               DENS_CONV_INT 0.5<br>               DENS_CONV_MAX 0.025<br>               OPTIMIZER QUASI_NEWTON<br>               GRID_OPT .FALSE.<br>            &END OPT_EMBED<br>            <br>            !&OPT_DMFET<br>            !&END<br>          <br>            EPS_DEFAULT 1.0E-10   !Default value: 1.00000000E-010<br>          <br>            METHOD DFTB<br>            &DFTB<br>              SELF_CONSISTENT    T<br>              &PARAMETER<br>                PARAM_FILE_PATH  DFTB/scc<br>                PARAM_FILE_NAME  scc_parameter<br>                UFF_FORCE_FIELD  ../uff_table<br>              &END PARAMETER<br>            &END DFTB<br>          <br>        &END QS<br>        <br>        &POISSON<br>            &EWALD<br>               EWALD_TYPE SPME<br>               GMAX 25<br>            &END EWALD<br>            POISSON_SOLVER ANALYTIC<br>        &END POISSON<br>        <br>        &MGRID<br>          NGRIDS 5<br>          CUTOFF 600     <br>          REL_CUTOFF 60   <br>        &END MGRID<br>        <br>        &SCF<br>            MAX_SCF 100           <br>          <br>            &OT<br>                PRECONDITIONER FULL_SINGLE_INVERSE<br>                MINIMIZER DIIS<br>            &END OT<br>            <br>        &END SCF<br>    <br>    &END DFT<br>  <br>    STRESS_TENSOR ANALYTICAL<br>  <br>&END FORCE_EVAL<br><br><br><br><br>!*****************************<wbr>**<br>!FORCE_EVA section 5 <br>!<br>!Higher level calculation on subsys 2, the H2O <br>!*****************************<wbr>**<br><br>&FORCE_EVAL<br>    METHOD Quickstep<br>    <br>    &DFT<br>        BASIS_SET_FILE_NAME   BASIS_RI_cc-TZ<br>        POTENTIAL_FILE_NAME   HF_POTENTIALS<br>  <br><br>        &QS<br>            HIGH_LEVEL_EMBED_SUBSYS .TRUE.<br>            <br>            METHOD GPW<br>            EPS_DEFAULT 1.0E-15<br>            EPS_PGF_ORB 1.0E-30<br>        &END QS<br>        <br>        &SCF<br>          MAX_SCF 100        <br>        <br>          &OT<br>            PRECONDITIONER FULL_SINGLE_INVERSE<br>            MINIMIZER DIIS<br>          &END OT<br>          <br>        &END SCF<br>        <br>        &XC<br>            &XC_FUNCTIONAL PBE<br>            &END XC_FUNCTIONAL<br>        &END XC<br>        <br>        &POISSON<br>            &EWALD<br>               EWALD_TYPE SPME<br>               GMAX 25<br>            &END EWALD<br>            POISSON_SOLVER ANALYTIC<br>        &END POISSON<br>        <br>        &MGRID<br>          NGRIDS 5<br>          CUTOFF 600     <br>          REL_CUTOFF 60   <br>        &END MGRID<br>        <br>    &END DFT<br>    <br>    &SUBSYS<br>        &CELL<br>            ABC [angstrom]  5.000   5.000  5.000<br>        &END CELL<br>        <br>        &KIND H<br>            BASIS_SET  cc-TZ<br>            BASIS_SET RI_AUX  RI_TZ<br>            POTENTIAL  GTH-HF-q1<br>        &END KIND<br>        &KIND O<br>            BASIS_SET  cc-TZ<br>            BASIS_SET RI_AUX  RI_TZ<br>            POTENTIAL  GTH-HF-q6<br>        &END KIND<br>        <br>        &COORD<br>            H      1.75  2.75  0.0   <br>            H      1.75  3.50 0.0    <br>        &END<br>    &END SUBSYS<br>&END FORCE_EVAL<br><br><br></span></p>

</div></blockquote></div></div></blockquote></div></blockquote></div></div>