[CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS

[polla... at gmail.com]

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.

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.

I killed the job after 15 minutes. Here's the printout before beginning 
step 50...


 --------------------------
 OPTIMIZATION STEP:     50
 --------------------------

 CELL| Volume [angstrom^3]:                                               
91.561
 CELL| Vector a [angstrom]:       4.286     0.000     0.000    |a| =       
4.286
 CELL| Vector b [angstrom]:       0.000     4.787     0.000    |b| =       
4.787
 CELL| Vector c [angstrom]:       0.000     0.000     4.462    |c| =       
4.462
 CELL| Angle (b,c), alpha [degree]:                                       
90.000
 CELL| Angle (a,c), beta  [degree]:                                       
90.000
 CELL| Angle (a,b), gamma [degree]:                                       
90.000
 CELL| Numerically 
orthorhombic:                                             YES



-Travis






On Tuesday, October 31, 2017 at 5:51:56 AM UTC-4, Tobias Binninger wrote:
>
> Hi Matthias,
>
> thanks, and thanks a lot for the hint regarding cell optimization.
>
> Best regards,
> Tobias
>
>
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