[CP2K:9611] KEEP_ANGLES not possible in CELL_OPT using BFGS
Krack Matthias (PSI)
matthia... at psi.ch
Wed Nov 1 06:36:06 UTC 2017
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).
From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of polla... at gmail.com
Sent: 31 October 2017 20:02
Subject: Re: [CP2K:9611] KEEP_ANGLES not possible in CELL_OPT using BFGS
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
On Tuesday, October 31, 2017 at 5:51:56 AM UTC-4, Tobias Binninger wrote:
thanks, and thanks a lot for the hint regarding cell optimization.
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