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<div style="direction: ltr;">Dear Marcella,</div>
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<div style="direction: ltr;">Thank you for the input file. I will give it a try right away and see how things goes.</div>
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<div style="direction: ltr;">Regards,</div>
<div style="direction: ltr;">Pierre </div>
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<div id="divRplyFwdMsg" dir="dir="ltr""><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp...@googlegroups.com on behalf of Marcella Iannuzzi <mar...@gmail.com><br>
<b>Sent:</b> Thursday, August 8, 2019 1:45 p.m.<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:12063] Re: Cell Optimization does not work in QM
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Dear Pierre,
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<div>the attached input for geometry optimisation seems to work fine. </div>
<div>According to the resulting stress tensor, the given cell is too small in all directions and a cell_opt simulation should lead to a larger cell.</div>
<div>I did not run a cell_opt though. </div>
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<div>Regards,</div>
<div>Marcella<br>
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On Wednesday, August 7, 2019 at 5:05:56 PM UTC+2, Pierre-André Cazade wrote:
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<div dir="ltr">Hello,
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<div>I am rather new to CP2K though I am experienced with molecular modelling both quantum and classical, and with a wide range of software. It is quite frustrating that it seems impossible to get CP2K to perform a simple CELL_OPT of a beta glycine crystal
(20 atoms, monoclinic) with PBE. Such a calculation works fine with VASP, so I am quite surprised the same calculation goes astray with CP2K. Basically, the B unit cell vector increases drastically up to absurd values. Needless to say, this is a test system
as I wish to use CP2K for its linear scaling DFT to model protein crystals. I have tried to play with CUTOFF and REL_CUTOFF in the MGRID section up to 1400 and 80 respectively. I also tried GPW and GAPW methods, all electrons or GTH pseudo. Nothing works.
Please, if anyone could have a look at the attached input file "cell_opt_qm.inp" and point what's wrong in it, I would be grateful.</div>
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<div>Furthermore, I have tried LS approach with DFTB on a 5x5x5 crystal of beta glycine and do not have much more success. First, the pressure in the crystal is insanely high and will lead again to a 20 folds increase of the lattice vectors (with CG). Then,
with LBFGS method, the system stops after 3 to 4 cycles with a message telling LBFGS convergence criteria were reached, whereas the system is clearly not. Again, I would be grateful if anyone could tell me what's wrong with my system ("cell_opt2_qm.inp" with
"betacry.pdb" for the coordinates). Ideally, my goal would be to be able to run large complex systems with the LS approach and with any DFT/DFTB method.</div>
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<div>Thank you in advance for your help.</div>
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<div>Regards,</div>
<div>Pierre</div>
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