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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Travis<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">The bug reported by Tobias concerned only CELL_OPT runs using the optimisation TYPE GEO_OPT (BFGS). The TYPE DIRECT_CELL_OPT works fine with respect to cell
constraints in the current release 5.1 as well as in the previous CP2K release 4.1 (and most likely even before).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>polla...@gmail.com<br>
<b>Sent:</b> 31 October 2017 20:02<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> Re: [CP2K:9611] KEEP_ANGLES not possible in CELL_OPT using BFGS<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I'd have to agree, TYPE GEO_OPT can be a terribly inefficient use of resources. If the geometry in the cell is so poor you need to optimize it before relaxing the cell dimensions, just do a RUNTYPE GEO_OPT to tidy things up and follow up
with RUNTYPE CELL_OPT and TYPE DIRECT_CELL_OPT. Or run a short annealing simulation. Sometimes that's even better because you'll generate a distribution of starting points to find the minimum.<br>
<br>
To Matthias' point, I'm currently using a version of CP2K 5.0 I downloaded a couple months ago. Switching from TYPE GEO_OPT to TYPE DIRECT_CELL_OPT, I was unable to reproduce your issue. Cell angles stayed at 90 degrees. I made only one other change to the
second input file you provided and that was to reduce REL_CUTOFF to 40 Ry to make decent progress on a single node.<br>
<br>
I killed the job after 15 minutes. Here's the printout before beginning step 50...<br>
<br>
<br>
--------------------------<br>
OPTIMIZATION STEP: 50<br>
--------------------------<br>
<br>
CELL| Volume [angstrom^3]: 91.561<br>
CELL| Vector a [angstrom]: 4.286 0.000 0.000 |a| = 4.286<br>
CELL| Vector b [angstrom]: 0.000 4.787 0.000 |b| = 4.787<br>
CELL| Vector c [angstrom]: 0.000 0.000 4.462 |c| = 4.462<br>
CELL| Angle (b,c), alpha [degree]: 90.000<br>
CELL| Angle (a,c), beta [degree]: 90.000<br>
CELL| Angle (a,b), gamma [degree]: 90.000<br>
CELL| Numerically orthorhombic: YES<br>
<br>
<br>
<br>
-Travis<br>
<br>
<br>
<br>
<br>
<br>
<br>
On Tuesday, October 31, 2017 at 5:51:56 AM UTC-4, Tobias Binninger wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Hi Matthias,<br>
<br>
thanks, and thanks a lot for the hint regarding cell optimization.<br>
<br>
Best regards,<br>
Tobias<o:p></o:p></p>
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