Hi Gengsin,<div><br></div><div>Maybe your cp2k was not compiled with Sirius library.</div><div><br></div><div>Thanks,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月26日星期五 UTC+10 12:58:54<gengxi...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear all,<div>I download an example named <a href="http://CH4.cp2k.in" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://CH4.cp2k.in&source=gmail&ust=1661571099894000&usg=AOvVaw26B-eyKRzCFnWsnkEH4qBp">CH4.cp2k.in</a> from <a href="https://github.com/dcccc" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/dcccc&source=gmail&ust=1661571099894000&usg=AOvVaw3IG13jFbzDTI_j2MLICONU">dcccc</a>/<strong><a href="https://github.com/dcccc/Plane_Wave_DFT" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/dcccc/Plane_Wave_DFT&source=gmail&ust=1661571099894000&usg=AOvVaw04-j75p0ZpTWbNvaR9n2EV">Plane_Wave_DFT</a> </strong>and try to run it with cp2k 8.1. But a mistake occured as shown in the title. I checked the subsection CONTROL, but no mistake was found. I run cp2k with the following commands, <i>mpirun -ordered-output cp2k.psmp -i <a href="http://CH4.cp2k.in" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://CH4.cp2k.in&source=gmail&ust=1661571099894000&usg=AOvVaw26B-eyKRzCFnWsnkEH4qBp">CH4.cp2k.in</a> > CH4.out  . </i>The CONTROL part of input file is shown as follow. Could someone help?</div><div><br></div><div>  &PW_DFT<br>    &CONTROL<br>       PROCESSING_UNIT cpu<br>       STD_EVP_SOLVER_TYPE lapack<br>       GEN_EVP_SOLVER_TYPE lapack<br>       VERBOSITY 1<br>       CYCLIC_BLOCK_SIZE 32<br>    &END CONTROL<br>    &PARAMETERS<br>       ELECTRONIC_STRUCTURE_METHOD  pseudopotential<br>       SMEARING_WIDTH 0.00<br>       NUM_MAG_DIMS 3<br>       SPIN_ORBIT false<br>       GK_CUTOFF 5.47722557<br>       PW_CUTOFF 10.95445115<br>       ENERGY_TOL 1e-10<br>       POTENTIAL_TOL 1e-8<br>       NUM_DFT_ITER 100<br>       NGRIDK 1 1 1<br>    &END PARAMETERS<br>    &ITERATIVE_SOLVER<br>       ENERGY_TOLERANCE 1e-5<br>       NUM_STEPS 200<br>       SUBSPACE_SIZE 4<br>       TYPE davidson<br>       CONVERGE_BY_ENERGY 1<br>    &END ITERATIVE_SOLVER<br>    &MIXER<br>       TYPE broyden1<br>       MAX_HISTORY 8<br>       BETA 0.6<br>  &END MIXER<br>  &END PW_DFT<br></div><div><br></div><div><br></div><div>Sincerely,</div><div>Gengxin</div></blockquote></div>

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