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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</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>
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</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>
</div>
<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>Â </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 Â Â Â Â 5.<a href="tel:(539)%20876-0357" value="+15398760357" target="_blank" rel="nofollow">5398760357</a> Â Â Â 3.1918740289 Â Â Â 6.9058747884<br>
O Â Â Â Â 5.4880348378 Â Â Â 1.8992270578 Â Â Â 7.3570952227<br>
O Â Â Â Â 4.4466764893 Â Â Â 3.8794527937 Â Â Â 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>Â Â &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>Â Â Â 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>Â Â Â Â &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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