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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Dear Ednilsom,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">I'am happy to hear that! Generally, the default parameters
for GAPW are quite well tuned. In GAPW, different grids are used depending on the region of space. Where the electronic density is smooth, standard regular grids are employed. Where the density varies sharply (i.e. core region around atoms), atomic grids are
used. See <a href="https://link.springer.com/article/10.1007/s002140050523" id="LPlnk125104">
https://link.springer.com/article/10.1007/s002140050523</a> for more details on this.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">With this in mind, here are some tips:</span></div>
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<ol>
<li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">since core orbitals are dealt with on the atomic grids, it is typically not necessary
to use high CUTOFF for the regular grid. In your original input, I see you had a cutoff of 1200 Ry. Reducing that number would speed up your calculation. A convergence test is probably still advised, but you could probably go with 400-600 Ry instead.</span></li><li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">The fineness of the atomic grid is controlled by the LEBEDEV_GRID and RADIAL_GRID
in the KIND section defining each atom. In my experience, default values are usually good enough.</span></li><li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">There are a bunch of keywords controlling GAPW in the DFT%QS section. Understanding
what they do exactly is tricky, and I also think that defaults are good.</span></li></ol>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
I hope that helps. Best,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
Augustin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Ednilsom Orestes <eorestes@gmail.com><br>
<b>Sent:</b> Monday, December 12, 2022 12:04 AM<br>
<b>To:</b> cp2k@googlegroups.com <cp2k@googlegroups.com><br>
<b>Subject:</b> Re: [CP2K:18172] GEO_OPT too long</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear all (and Augustin).</div>
<div><br>
</div>
<div>Yes, your indication not only improved but also corrected the optimization procedure.</div>
<div>But another question arose.<br>
</div>
<div>Is there any specific parameter(s) which should be set (or optimize) when GAPW is in use?</div>
<div><br>
</div>
<div>Thanks in advance</div>
<div><br>
</div>
<div>Best,</div>
<div>Ednilsom</div>
<div><br>
</div>
<div>
<div>
<div dir="ltr" class="x_gmail_signature" data-smartmail="gmail_signature">
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<div><i><span style="color:rgb(102,102,102)"><span style="font-family:verdana,sans-serif">Prof. Dr. Ednilsom Orestes<br>
Departamento de Ciências Exatas - Sala C19<br>
Escola de Engenharia Industrial Metalúrgica de Volta Redonda</span></span></i></div>
<div><i><span style="color:rgb(102,102,102)"><span style="font-family:verdana,sans-serif">Universidade Federal Fluminense<br>
R. dos Trabalhadores, 420 - Vila Santa Cecília</span></span></i></div>
<div><i style="font-size:12.8000001907349px"><span style="color:rgb(102,102,102)"><span style="font-family:verdana,sans-serif">Volta Redonda</span></span></i><i style="font-size:12.8000001907349px"><span style="color:rgb(102,102,102)"><span style="font-family:verdana,sans-serif">,
Rio de Janeiro, Brasil</span></span></i></div>
<div><i style="font-size:12.8000001907349px"><span style="color:rgb(102,102,102)"><span style="font-family:verdana,sans-serif">CEP 27255-125</span></span></i></div>
<div><font color="#666666" face="verdana, sans-serif"><i>Tel: +55-24-2107-3777</i></font></div>
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<br>
<div class="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">Em ter., 29 de nov. de 2022 às 11:59, Ednilsom Orestes <<a href="mailto:eorestes@gmail.com">eorestes@gmail.com</a>> escreveu:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
Hi Augustin,
<div><br>
</div>
<div>In this case, its important to use all-electron BS to CO2 (maybe to some Pt atoms underneath, in the future). </div>
<div>Hence, I'll use GAPW with ALL potential as you recommended and promise be back here to tell how it changes the optimization overall.<br>
</div>
<div>Thank you very much by the hints. <br>
</div>
<div><br>
Best,</div>
<div>Ednilsom</div>
<div class="x_gmail_quote">
<div dir="auto" class="x_gmail_attr">Em terça-feira, 29 de novembro de 2022 às 11:40:31 UTC-3, Augustin Bussy escreveu:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Hi Ednilsom,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
I notice that you are using the GPW method together with the all-electron 6-311++Gxx basis set for carbon and oxygen. GPW is designed to work with pseudo-potentials and corresponding basis sets. I suggest you switch to the
<span style="font-family:monospace"><span style="color:rgb(0,0,0); background-color:rgb(255,255,255)">DZVP-MOLOPT-SR-GTH</span></span> basis set for these two atomic kinds. If it is important to you that carbon and oxygen atoms be described at the all-electron
level, then you should switch to the GAPW method and use the ALL potential for these atoms.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
I am not sure that this will change the convergence rate of your geometry optimization.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Best,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Augustin<br>
</div>
<div></div>
<hr style="display:inline-block; width:98%">
<div dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b>
<a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ednilsom Orestes <<a rel="nofollow">eore...@gmail.com</a>><br>
<b>Sent:</b> Tuesday, November 29, 2022 3:27 PM<br>
<b>To:</b> cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:18112] GEO_OPT too long</font>
<div> </div>
</div>
<div></div>
</div>
<div dir="ltr">
<div>Dear all,
<div><br>
</div>
<div>I'm performing a simple GEO_OPT test of CO2 molecule on a small (27 atoms) Pt(111) slab, which are freezed, by the way. But, the optimization is taking too long and, in most of the steps, the energy did NOT decreased.
<br>
<br>
</div>
<div>What am I doing wrong and how to improve (actually normalize) the optimization time in this case? Thanks in advance.</div>
<div><br>
</div>
<div>&GLOBAL<br>
PROJECT Ptlibxc4<br>
RUN_TYPE GEO_OPT<br>
PRINT_LEVEL MEDIUM<br>
&END GLOBAL<br>
&FORCE_EVAL<br>
METHOD QS<br>
STRESS_TENSOR ANALYTICAL<br>
&SUBSYS<br>
&CELL<br>
A 8.313195 0.000000 0.000000<br>
B 4.156600 7.199440 0.000000<br>
C 0.000000 0.000000 47.000000<br>
ALPHA_BETA_GAMMA 90.0 90.0 60.0<br>
&END CELL<br>
&COORD<br>
</div>
<div>Pt 8.3131998680 1.5998760605 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 9.6987331793 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 2.7710666227 1.5998760605 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 5.5421332453 1.5998760605 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 4.1565999340 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 5.5421332453 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 6.9276665566 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 8.3131998680 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 11.0842664906 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" rel="nofollow" target="_blank">2625664229</a><br>
Pt 0.0000000000 0.0000000000 2.5251328458<br>
Pt 5.5421332453 0.0000000000 2.5251328458<br>
Pt 6.9276665566 2.3998140908 2.5251328458<br>
Pt 2.7710666227 4.7996281816 2.5251328458<br>
Pt 2.7710666227 0.0000000000 2.5251328458<br>
Pt 4.1565999340 2.3998140908 2.5251328458<br>
Pt <a href="tel:(385)%20533-3113" value="+13855333113" rel="nofollow" target="_blank">
1.3855333113</a> 2.3998140908 2.5251328458<br>
Pt 5.5421332453 4.7996281816 2.5251328458<br>
Pt 8.3131998680 4.7996281816 2.5251328458<br>
Pt 6.9276665566 5.5995662119 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 6.9276665566 0.7999380303 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 4.1565999340 5.5995662119 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt <a href="tel:(385)%20533-3113" value="+13855333113" rel="nofollow" target="_blank">
1.3855333113</a> 0.7999380303 4.7876992688<br>
Pt 4.1565999340 0.7999380303 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 5.5421332453 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 8.3131998680 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 9.6987331793 5.5995662119 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
Pt 2.7710666227 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" rel="nofollow" target="_blank">7876992688</a><br>
C 5.<a href="tel:(539)%20876-0357" value="+15398760357" rel="nofollow" target="_blank">5398760357</a> 3.1918740289 6.9058747884<br>
O 5.4880348378 1.8992270578 7.3570952227<br>
O 4.4466764893 3.8794527937 7.3633313274<br>
&END COORD<br>
&KIND Pt<br>
BASIS_SET DZVP-MOLOPT-SR-GTH-q18<br>
POTENTIAL GTH-PBE-q18<br>
&END KIND<br>
</div>
<div> &KIND C<br>
BASIS_SET 6-311++Gxx<br>
POTENTIAL GTH-PBE-q4<br>
&END KIND<br>
&KIND O<br>
BASIS_SET 6-311++Gxx<br>
POTENTIAL GTH-PBE-q6<br>
&END KIND<br>
&END SUBSYS<br>
&DFT<br>
CHARGE 0<br>
MULTIPLICITY 1<br>
BASIS_SET_FILE_NAME BASIS_MOLOPT<br>
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br>
BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br>
POTENTIAL_FILE_NAME POTENTIAL<br>
&POISSON<br>
PERIODIC XYZ<br>
PSOLVER PERIODIC<br>
&END POISSON<br>
&QS<br>
METHOD GPW<br>
EPS_DEFAULT 1.0E-12<br>
&END QS<br>
&MGRID<br>
CUTOFF 1200<br>
NGRIDS 4<br>
REL_CUTOFF 100<br>
&END MGRID<br>
&KPOINTS<br>
SCHEME MONKHORST-PACK 8 8 8<br>
&END KPOINTS<br>
&SCF<br>
SCF_GUESS ATOMIC<br>
EPS_SCF 1.0E-06<br>
MAX_SCF 300<br>
</div>
<div> ADDED_MOS 50<br>
&OUTER_SCF<br>
MAX_SCF 50<br>
EPS_SCF 1.0E-6<br>
&END OUTER_SCF<br>
&DIAGONALIZATION<br>
ALGORITHM STANDARD<br>
&END DIAGONALIZATION<br>
&MIXING<br>
METHOD BROYDEN_MIXING<br>
ALPHA 0.070<br>
BETA 0.030<br>
NBROYDEN 8<br>
&END MIXING<br>
&SMEAR ON<br>
METHOD FERMI_DIRAC<br>
ELECTRONIC_TEMPERATURE [K] 300<br>
&END SMEAR<br>
&END SCF<br>
&XC<br>
&XC_FUNCTIONAL<br>
&LIBXC<br>
FUNCTIONAL GGA_X_PBE<br>
&END LIBXC<br>
&LIBXC<br>
FUNCTIONAL GGA_X_PBE<br>
&END LIBXC<br>
&END XC_FUNCTIONAL<br>
&VDW_POTENTIAL<br>
POTENTIAL_TYPE PAIR_POTENTIAL<br>
&PAIR_POTENTIAL<br>
LONG_RANGE_CORRECTION<br>
PARAMETER_FILE_NAME dftd3.dat<br>
TYPE DFTD3<br>
REFERENCE_FUNCTIONAL PBE<br>
&END PAIR_POTENTIAL<br>
&END VDW_POTENTIAL<br>
</div>
<div> &XC_GRID<br>
XC_DERIV NN50_SMOOTH<br>
&END XC_GRID<br>
&END XC<br>
&END DFT<br>
&END FORCE_EVAL<br>
&MOTION<br>
&GEO_OPT<br>
OPTIMIZER BFGS<br>
TYPE MINIMIZATION<br>
&END GEO_OPT<br>
&CONSTRAINT<br>
&FIXED_ATOMS<br>
COMPONENTS_TO_FIX XYZ<br>
LIST 1..27<br>
&END FIXED_ATOMS<br>
&END CONSTRAINT<br>
&END MOTION<br>
</div>
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