<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>
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