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="gmail_quote"><div dir="auto" class="gmail_attr">Em terça-feira, 29 de novembro de 2022 às 11:40:31 UTC-3, Augustin Bussy escreveu:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Hi Ednilsom,</div>
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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>
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I am not sure that this will change the convergence rate of your geometry optimization.</div>
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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></div>
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ednilsom Orestes <<a href data-email-masked rel="nofollow">eore...@gmail.com</a>><br>
<b>Sent:</b> Tuesday, November 29, 2022 3:27 PM<br>
<b>To:</b> cp2k <<a href data-email-masked 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" target="_blank" rel="nofollow">2625664229</a><br>
Pt 9.6987331793 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 2.7710666227 1.5998760605 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 5.5421332453 1.5998760605 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 4.1565999340 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 5.5421332453 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 6.9276665566 3.9996901513 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 8.3131998680 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">2625664229</a><br>
Pt 11.0842664906 6.3995042421 0.<a href="tel:(262)%20566-4229" value="+12625664229" target="_blank" rel="nofollow">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" target="_blank" rel="nofollow">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" target="_blank" rel="nofollow">7876992688</a><br>
Pt 6.9276665566 0.7999380303 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt 4.1565999340 5.5995662119 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt <a href="tel:(385)%20533-3113" value="+13855333113" target="_blank" rel="nofollow">1.3855333113</a> 0.7999380303 4.7876992688<br>
Pt 4.1565999340 0.7999380303 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt 5.5421332453 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt 8.3131998680 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt 9.6987331793 5.5995662119 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
Pt 2.7710666227 3.1997521211 4.<a href="tel:(787)%20699-2688" value="+17876992688" target="_blank" rel="nofollow">7876992688</a><br>
C 5.<a href="tel:(539)%20876-0357" value="+15398760357" target="_blank" rel="nofollow">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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