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<p><span style="mso-ascii-font-family:Calibri;mso-ascii-theme-font:
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color:windowtext;mso-fareast-language:EN-US">Hi Pierre,</span></p>
<p><span style="mso-ascii-font-family:Calibri;mso-ascii-theme-font:
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mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
color:windowtext;mso-fareast-language:EN-US">good luck. Concerning distance units:
It might be that there are in Bohr for MP2. But you can set the units
explicitly in the input deck.</span></p>Dirk<br><br>Am Mittwoch, 7. August 2019 17:05:56 UTC+2 schrieb Pierre-André Cazade:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<div><br></div><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><div><br></div><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><div><br></div><div>Thank you in advance for your help.</div><div><br></div><div>Regards,</div><div>Pierre</div></div></blockquote></div>