<div dir="ltr"><div> Hi, Sun I would like to share some of my experience with you. (1) CUTOFF As you can see from the cutoff test, you must increase cutoff at least up to 1000 Ry. I had test cutoff ranged from 600 to 2500, the highest the best. At 1200 Ry, the cell optimization result is very close to the experimental data. # Grid cutoff vs total energy # Date: Tue Apr 7 10:28:38 2020# rel_cutoff = 60 # Cutoff (Ry) | Total Energy (Ha) | Energy per Atom (eV) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4 | NG on grid 5 50 -511.8311527382 -145.0795204885 1191545 55218 480 0 0 100 -498.0188507854 -141.1643970471 1191545 55218 480 0 0 150 -498.1333770910 -141.1968597477 1084277 152208 10758 0 0 200 -498.0596390179 -141.1759585497 1011045 180500 55218 480 0 250 -498.0576533189 -141.1753956995 894935 264998 86030 1280 0 300 -498.0561376050 -141.1749660675 839389 277782 127992 2080 0 350 -498.0556031621 -141.1748145786 784888 299389 152208 10758 0 400 -498.0546430297 -141.1745424273 743542 307599 172215 23887 0 450 -498.0543833523 -141.1744688212 715246 305115 187987 38415 480 500 -498.0547962093 -141.1745858463 664938 346107 180500 55218 480 550 -498.0548813984 -141.1746099933 648732 310339 223070 63822 1280 600 -498.0548597218 -141.1746038491 597516 325211 250210 73026 1280 650 -498.0549993006 -141.1746434129 558534 336401 264998 86030 1280 700 -498.0548179649 -141.1745920130 513592 356057 290284 85230 2080 750 -498.0547555671 -141.1745743262 499950 340239 294170 110804 2080 800 -498.0547613057 -141.1745759528 452398 386991 277782 127992 2080 850 -498.0547622822 -141.1745762296 415918 410299 267688 147908 5430 900 -498.0547014016 -141.1745589729 403034 388334 292909 157536 5430 950 -498.0547014005 -141.1745589726 390150 394738 299389 152208 10758 1000 -498.0546629837 -141.1745480833 374096 381572 318409 162408 10758 1050 -498.0546627095 -141.1745480056 372626 379024 308511 172231 14851 1100 -498.0546627489 -141.1745480167 333972 409570 307599 172215 23887 1150 -498.0546599853 -141.1745472334 291540 452002 287140 192674 23887 1200 -498.0546599398 -141.1745472205 283078 459664 282659 188911 32931 1250 -498.0546664857 -141.1745490759 265352 449894 305115 187987 38895 1300 -498.0546695315 -141.1745499393 257340 430648 331573 180200 47482 1350 -498.0546694852 -141.1745499261 249304 433344 336433 172464 55698 1400 -498.0546619268 -141.1745477837 249304 415634 346107 180500 55698 1450 -498.0546657092 -141.1745488558 237064 427874 330835 195772 55698 1500 -498.0546657265 -141.1745488607 237064 419238 322207 203632 65102 1550 -498.0546649445 -141.1745486391 232240 416492 310339 223070 65102 1600 -498.0546621702 -141.1745478527 232240 400820 312383 236698 65102 1650 -498.0546580786 -141.1745466929 224234 392132 329077 228294 73506 1700 -498.0546579920 -141.1745466684 224234 373282 325211 250210 74306 1750 -498.0546626389 -141.1745479855 224234 368338 318615 255886 80170 1800 -498.0546626425 -141.1745479866 216222 347172 339757 263922 80170 1850 -498.0546624400 -141.1745479292 216222 342312 336401 264998 87310 1900 -498.0546624669 -141.1745479368 196998 345386 332173 285376 87310 1950 -498.0546619107 -141.1745477791 153670 372770 343209 290284 87310 2000 -498.0546645404 -141.1745485245 127866 385726 356057 290284 87310 2050 -498.0546619783 -141.1745477983 107134 406458 356057 285100 92494 2100 -498.0546619823 -141.1745477994 82148 431444 339841 296252 97558 2150 -498.0546619947 -141.1745478029 77348 422602 340239 294170 112884 2200 -498.0546617280 -141.1745477273 69312 400926 369951 294170 112884 2250 -498.0546617309 -141.1745477282 64488 392818 382883 285546 121508 2300 -498.0546623124 -141.1745478930 64488 387910 386991 277782 130072 2350 -498.0546623561 -141.1745479054 53548 378466 399339 285818 130072 2400 -498.0546621789 -141.1745478552 53548 370382 407423 270648 145242 2450 -498.0546621769 -141.1745478546 43948 371970 410299 267688 153338 2500 -498.0546611280 -141.1745475573 35936 379982 402203 274984 154138 (2) CELL_REF I had tested the CELL_REF vectors A, B, and C from 1 to 3 times of origin CELL corresponding vectors with 0.2 interval. I think 1.2 time of the CELL vectors ABC is enough which has a good balancing the computational time and accuracy. </div><div> </div><div> </div>On Thursday, May 14, 2020 at 6:54:53 PM UTC+8, shixun sun wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi, Gan<div>I had the same problem with you now, and could you tell me how much you increase your cutoff. and did you change your c axis, like you want 6, so you increase it to 10 in your input</div><div>Millions of thanks for your help</div><div>best</div></div> <div class="gmail_quote"><div dir="ltr">Linfeng Gan <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="x5_CBk5IAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">li...@gmail.com</a>> 于2020年5月14日周四下午6:48写道： </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"> I had carefully tested the CUTOFF and the CELL_REF. The test results showed that increased the CUTOFF had most helpful. <div>So, the problem solved</div><div> </div>On Tuesday, April 7, 2020 at 4:11:46 PM UTC+8, Linfeng Gan wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Thanks Juerg. I will try as you suggest and update a few days later.</div><div> </div> On Monday, April 6, 2020 at 3:32:56 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I assume your system is weakly bound in z-direction. Small force changes in that direction can cause large changes. The only obvious problem I could spot is the definition of the reference cell. In order to minimize the effect of a change in volume, the reference cell should be larger than the initial and final cell. I would set c=10 or 12 and I would also increase the cutoff. You could test this by just scan the energy as function of c and correctly adapt the geometry of course. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> From: "Linfeng Gan" Sent by: <a rel="nofollow">c...@googlegroups.com</a> Date: 04/05/2020 04:27AM Subject: [CP2K:13056] COF cell optimize exploded Hello all, I need some help about the covalent-organic frameworks (COF) 2D sheet cell optimize. After I optimized the COF with a 2X2X2 supercell, the cell size was totally exploded. I had kept the cell vectors and symmetry constant, changed different basis sets and different XC functions but the cell exploded anyway. I had tried basis sets DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH with PADE, PBE and BLYP. And the DFTD3 correction was also add to each calculation. The GAPW method I also had tried, but none of them worked. Any suggestion is welcome, thanks! Linfeng The COF-5-2X2X2 supercell vectors should be: CELL_TOP| Volume [angstrom^3]: 21253.270 CELL_TOP| Vector a [angstrom 60.040 0.000 0.000 |a| = 60.040 CELL_TOP| Vector b [angstrom -30.020 51.996 0.000 |b| = 60.040 CELL_TOP| Vector c [angstrom 0.000 0.000 6.808 |c| = 6.808 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 120.000 But after cell optimized calculation the output cell vectors are: ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum CELL| Volume [angstrom^3]: 25653.623 CELL| Vector a [angstrom]: 60.345 0.000 0.000 |a| = 60.345 CELL| Vector b [angstrom]: -30.173 52.260 0.000 |b| = 60.345 CELL| Vector c [angstrom]: 0.000 -0.000 8.135 |c| = 8.135 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 120.000 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">c...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2da4af3b-2dcf-46c3-a49e-3dc62b170405%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/2da4af3b-2dcf-46c3-a49e-3dc62b170405%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/2da4af3b-2dcf-46c3-a49e-3dc62b170405%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/2da4af3b-2dcf-46c3-a49e-3dc62b170405%40googlegroups.com</a>. [attachment "COF-5-2X2X2.xyz" removed by Jürg Hutter/at/UZH] [attachment "opt_cell.inp" removed by Jürg Hutter/at/UZH] </blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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