<div dir="auto">Also there is the option EXTRAPOLATION PS under QS section which reads the density directly from the previous scf cycle. </div><div dir="auto"><br></div><div dir="auto">Ps not available for k points </div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 5 Jan 2022 at 22:25, GENG YUAN <<a href="mailto:yuangeng0821@gmail.com">yuangeng0821@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear Lucas,<div><br></div><div>Many thanks for your information. I didn't notice that the EPS_SCF value under &OUTER_SCF section was still the old value, I will change it the same as the EPS_SCF value under &SCF section.</div><div><br></div><div>I will also try to run another test using EPS_DEFAULT 1e-16 to see how the performance looks like.</div><div><br></div><div>Sincerely - Geng<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年1月5日星期三 UTC-5 16:00:28<Lucas Lodeiro> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="ltr">Hi, <div><br></div><div>I usually set the same EPS_SCF value at the SCF and OUTER_SCF section. Also, I read somewhere (I do not remember), EPS_SCF cannot be less than the square root of EPS_DEFAULT. I guess EPS_DEFAULT 1E-16 and EPS_SCF 1E-8 could converge with less cycles, but the time amount per cycle will be higher.</div><div><br></div><div>regards - Lucas</div></div><br><div class="gmail_quote"></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié, 5 ene 2022 a las 17:49, GENG YUAN (<<a rel="nofollow">yuange...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear Fabian,<div><br></div><div>Many thanks for your advice!</div><div>I decrease eps_scf (under &SCF section) to 1e-8 (the old setting is 1e-6) and found that this didn't improve the convergence of the cell optimization. It took 433 steps to converge, and the overall simulation running time also increased.</div><div><br></div><div>Attached are the new input, output, and trajectory for your reference. </div><div><br></div><div>Please let me know if any thoughts.</div><div>Sincerely,</div><div>Geng<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年1月3日星期一 UTC-5 16:03:37<<a rel="nofollow">fabia...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">
<div>
<p>Dear Geng,</p>
<p>You should decrease eps_scf to 1e-7 or 1e-8. The default 1e-6 is
good for the initial stage of the optimization, when the
forces/pressure are still large. Later on this should be adjusted,
especially if you request such tight convergence criteria in
&CELL_opt. Decreasing this value reduces the noise in the
forces and improves the convergence of the cell optimization.</p>
<p>Cheers,</p>
<p>Fabian<br>
</p></div><div>
<br>
<div>On 03.01.2022 21:40, GENG YUAN wrote:<br>
</div>
</div><div><blockquote type="cite">
Here are the screenshots.
<div><img alt="beforecellopt_view1.png" width="422px" height="282.166px"><img alt="aftercellopt_view1.png" width="417px" height="283.208px"><br>
</div>
<div>Top view before cell optimization
Top view after
cell optimization</div>
<div><br>
</div>
<div><img alt="beforecellopt_view2.png" width="405px" height="256.076px"><img alt="aftercellopt_view2.png" width="406px" height="259.467px"><br>
</div>
<div>Another view before cell optimization
Another view after
cell optimization</div>
<div><br>
</div>
<div>Sincerely,</div>
<div>Geng</div>
<div><br>
</div>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">在2022年1月3日星期一 UTC-5
15:34:56<GENG YUAN> 写道：<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Dear
CP2K Users,
<div><br>
</div>
<div>Hope you are going great and happy new year.</div>
<div><br>
</div>
<div>I am running the cell optimization for a single bulk Pt
(134 atoms) with fcc 111 surface. By checking my output
file, I notice that the cell optimization takes 446 steps to
converge (which is almost close to the maximum number of
optimization steps:500). Besides, a certain degree of
structure deformation is observed during optimization
(please see the attached files and screenshots).</div>
<div><br>
</div>
<div>I am wondering if there are any other ways to let the
cell optimization converge faster (in other words, converge
in fewer steps) and whether the above-mentioned deformation
looks reasonable?</div>
<div>Below is the input: (attached are input file, output
file, original coordinate, trajectory, and the screenshots
of the trajectory)</div>
<div>------------------------------------------------------------</div>
<div><font size="2" style="color:rgb(0,0,0)">&GLOBAL<br>
PROJECT Pt_cellopt<br>
RUN_TYPE CELL_OPT<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<br>
&FORCE_EVAL<br>
METHOD QS<br>
STRESS_TENSOR ANALYTICAL<br>
&SUBSYS<br>
&CELL<br>
ABC 13.7 13.7 13.7<br>
SYMMETRY CUBIC<br>
&CELL_REF<br>
ABC 13.7*1.5 13.7*1.5 13.7*1.5<br>
&END <br>
&END CELL<br>
&TOPOLOGY<br>
COORD_FILE_NAME ./Pt134.xyz<br>
COORDINATE xyz<br>
&END<br>
&KIND Pt<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE-q18<br>
&END KIND<br>
&END SUBSYS<br>
&DFT<br>
BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br>
POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br>
&QS<br>
EPS_DEFAULT 1.0E-12<br>
&END QS<br>
&MGRID<br>
CUTOFF 400<br>
NGRIDS 5<br>
REL_CUTOFF 40<br>
&END MGRID<br>
&SCF<br>
SCF_GUESS ATOMIC<br>
EPS_SCF 1.0E-06<br>
MAX_SCF 200<br>
ADDED_MOS 100<br>
&OUTER_SCF<br>
MAX_SCF 50<br>
EPS_SCF 1.0E-6<br>
&END<br>
&DIAGONALIZATION T<br>
ALGORITHM STANDARD<br>
&END DIAGONALIZATION<br>
&MIXING T<br>
METHOD BROYDEN_MIXING<br>
ALPHA 0.1<br>
NBROYDEN 8<br>
&END MIXING<br>
&SMEAR ON<br>
METHOD FERMI_DIRAC<br>
ELECTRONIC_TEMPERATURE [K] 500<br>
&END SMEAR<br>
&PRINT<br>
&RESTART ON<br>
&END RESTART<br>
&END PRINT<br>
&END SCF<br>
&XC<br>
&XC_FUNCTIONAL<br>
&LIBXC<br>
FUNCTIONAL XC_GGA_X_PBE_R<br>
&END<br>
&LIBXC<br>
FUNCTIONAL XC_GGA_C_PBE<br>
&END<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 revPBE<br>
&END PAIR_POTENTIAL<br>
&END VDW_POTENTIAL<br>
&XC_GRID<br>
XC_DERIV NN50_SMOOTH<br>
&END XC_GRID<br>
&END XC<br>
&END DFT<br>
&END FORCE_EVAL<br>
&MOTION<br>
&CELL_OPT<br>
EXTERNAL_PRESSURE 0<br>
TYPE DIRECT_CELL_OPT<br>
KEEP_SYMMETRY TRUE<br>
MAX_DR 1.0E-05<br>
MAX_FORCE 1.0E-05<br>
RMS_DR 1.0E-05 <br>
RMS_FORCE 1.0E-05<br>
MAX_ITER 500<br>
OPTIMIZER BFGS<br>
&END CELL_OPT<br>
&END MOTION </font><br>
</div>
<div><br>
</div>
<div>Many thanks in advance,</div>
<div>Sincerely,</div>
<div>Geng</div>
<div><br>
</div>
</blockquote>
</div></blockquote></div><div><blockquote type="cite">
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