<div>Dear Fabian,</div><div><br></div><div>Thanks for your quick reply!</div><div><br></div><div>I actually found the error similar to the one here: https://groups.google.com/g/cp2k/c/gsxVkhEJMdo/m/_9AMTXJhAAAJ</div><div>And you are right: reducing the CUTOFF in &NON_LOCAL solves the problem. <br></div><div><br></div><div>Best,</div><div>Huy<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 10, 2021 at 11:27:32 AM UTC-8 fabia...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<p>Dear Huy,</p>
<p>A CUTOFF of 600 in &NON_LOCAL seems excessive and is probably
the source of the error. Is such a large value really necessary?
Try something in the range of 20 to 60.</p>
<p>Cheers,</p>
<p>Fabian</p></div><div>
<div>On 10.12.2021 19:12, huy pham wrote:<br>
</div>
</div><div><blockquote type="cite">
<div>Hi all,</div>
<div><br>
</div>
<div>I have a problem when trying to run cell_opt for molecular
crystal using SCAN+rVV10 (cp2k-8.2). The whole input is
attached. The error says:</div>
<div>*******************************************************************************<br>
* ___
*<br>
* / \
*<br>
* [ABORT]
*<br>
* \___/ CPASSERT failed
*<br>
* |
*<br>
* O/|
*<br>
* /| |
*<br>
* / \
qs_dispersion_nonloc.F:1437 *<br>
*******************************************************************************<br>
<br>
<br>
===== Routine Calling Stack ===== <br>
<br>
14 vdW_energy<br>
13 calculate_dispersion_nonloc<br>
12 qs_vxc_create<br>
11 qs_ks_build_kohn_sham_matrix<br>
10 rebuild_ks_matrix<br>
9 qs_ks_update_qs_env<br>
8 scf_env_do_scf_inner_loop<br>
7 scf_env_do_scf<br>
6 qs_energies<br>
5 qs_forces<br>
4 cp_eval_at<br>
3 geoopt_bfgs<br>
2 cp_cell_opt<br>
1 CP2K<br>
</div>
<div><br>
</div>
<div>The same input works for other molecular crystals, so maybe
the problem is due to the cell and atomic coordinates. But I
have no idea how to fix the problem.Any help is appreciated!</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Huy</div>
<div><br>
</div>
<div>-----------------------</div>
<div>&FORCE_EVAL<br>
METHOD Quickstep<br>
STRESS_TENSOR ANALYTICAL<br>
&DFT<br>
BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br>
POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
&MGRID<br>
CUTOFF 1200<br>
NGRIDS 5<br>
REL_CUTOFF 100<br>
&END MGRID<br>
&QS<br>
METHOD GPW<br>
EPS_DEFAULT 1.0E-10 <br>
EPS_PGF_ORB 1.0E-16<br>
&END QS<br>
<br>
&SCF<br>
<br>
SCF_GUESS ATOMIC<br>
EPS_SCF 1.0E-7<br>
MAX_SCF 500<br>
<br>
&MIXING<br>
METHOD DIRECT_P_MIXING<br>
ALPHA 0.1<br>
BETA 1.5<br>
NBROYDEN 8<br>
&END <br>
<br>
&END SCF<br>
<br>
<br>
&XC<br>
&XC_FUNCTIONAL<br>
&LIBXC<br>
FUNCTIONAL MGGA_X_SCAN<br>
&END LIBXC<br>
&LIBXC<br>
FUNCTIONAL MGGA_C_SCAN<br>
&END LIBXC<br>
&END XC_FUNCTIONAL<br>
<br>
&vdW_POTENTIAL<br>
DISPERSION_FUNCTIONAL NON_LOCAL<br>
&NON_LOCAL<br>
TYPE RVV10<br>
PARAMETERS 15.7 0.0093<br>
KERNEL_FILE_NAME rVV10_kernel_table.dat<br>
CUTOFF 600<br>
&END NON_LOCAL<br>
&END vdW_POTENTIAL<br>
<br>
&XC_GRID<br>
XC_DERIV NN50_SMOOTH<br>
&END XC_GRID<br>
&END XC<br>
<br>
&END DFT<br>
<br>
&SUBSYS<br>
&CELL <br>
ABC 18.063515090 18.063515090
18.063515090<br>
ALPHA_BETA_GAMMA 109.471220634 109.471220634
109.471220634<br>
&END CELL<br>
<br>
&TOPOLOGY<br>
COORD_FILE_FORMAT xyz<br>
COORD_FILE_NAME <a href="http://file.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://file.xyz&source=gmail&ust=1639252639337000&usg=AFQjCNGo3ApT17ddwQQrJ0dAQyh3bj69nw">file.xyz</a><br>
&CENTER_COORDINATES T<br>
&END<br>
&END<br>
<br>
&KIND C<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q4<br>
&END KIND<br>
<br>
&KIND H <br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q1<br>
&END KIND<br>
<br>
&KIND O<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q6<br>
&END KIND<br>
<br>
&KIND N<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q5<br>
&END KIND<br>
<br>
&END SUBSYS<br>
<br>
&PRINT<br>
&FORCES ON<br>
&END FORCES<br>
&END PRINT<br>
<br>
&END FORCE_EVAL<br>
<br>
&GLOBAL<br>
PROJECT scan_rVV10<br>
RUN_TYPE CELL_OPT<br>
PRINT_LEVEL MEDIUM<br>
&END GLOBAL<br>
<br>
&MOTION<br>
&END MOTION<br>
</div>
<div><br>
</div></blockquote></div><div><blockquote type="cite">
-- <br>
You received this message because you are subscribed to the Google
Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it,
send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f1062dae-aebf-4489-ab9e-aa068f58f292n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f1062dae-aebf-4489-ab9e-aa068f58f292n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1639252639337000&usg=AFQjCNFEn5xRdEuHhkuJWawgc4jzsoh6cA">https://groups.google.com/d/msgid/cp2k/f1062dae-aebf-4489-ab9e-aa068f58f292n%40googlegroups.com</a>.<br>
</blockquote>
</div>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9d332dca-460f-484d-80cc-66e6d52a0ae0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9d332dca-460f-484d-80cc-66e6d52a0ae0n%40googlegroups.com</a>.<br />