<div>Dear Gengxin!</div><div><br></div><div>try to use<br></div><div><br></div><div><span style="font-weight: 400; font-style: normal;">SMEARING_WIDTH 0.01</span></div><div><span style="font-weight: 400; font-style: normal;">NUM_MAG_DIMS 0<br></span></div><div><span style="font-weight: 400; font-style: normal;"><br></span></div><div><span style="font-weight: 400; font-style: normal;">Rationale: smearing can't be zero, and sufficiently small value will give the correct occupancy. CH4 is not magnetic, so non-spin polarized calculation should be enough.<br></span></div><div><span style="font-weight: 400; font-style: normal;"><br></span></div><div><span style="font-weight: 400; font-style: normal;">With kind regards,</span></div><div><span style="font-weight: 400; font-style: normal;">Anton.<br></span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 29, 2022 at 10:23:27 AM UTC+2 gengxi...@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;"><br>Of course, thanks so much for your reply. I download the input file from <a href="https://github.com/dcccc" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/dcccc&source=gmail&ust=1661860467232000&usg=AOvVaw2tLaH3Ror3NK5vfQXSvmxn">dcccc</a>/<strong><a href="https://github.com/dcccc/Plane_Wave_DFT" style="text-decoration-line:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/dcccc/Plane_Wave_DFT&source=gmail&ust=1661860467233000&usg=AOvVaw3tJragcUdX96M6bnvS6L7i">Plane_Wave_DFT</a> </strong>example and the pseudopotential is GTH. It is just a very simple test structure CH4.<div><br></div><div>&FORCE_EVAL<br> METHOD SIRIUS<br> &PW_DFT<br> &CONTROL<br> PROCESSING_UNIT cpu<br> STD_EVP_SOLVER_NAME lapack<br> GEN_EVP_SOLVER_NAME 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> SO_CORRECTION false<br> GK_CUTOFF 5.47722557<br> PW_CUTOFF 10.95445115<br> ENERGY_TOL 1e-10<br> DENSITY_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 BROYDEN2<br> MAX_HISTORY 8<br> BETA 0.6<br> &END MIXER<br> &END PW_DFT<br> &DFT<br> &XC<br> &XC_FUNCTIONAL<br> &LDA_C_XALPHA <br> SCALE 1.0<br> ALPHA 0.66666666666<br> &END LDA_C_XALPHA<br><br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br><br> &SUBSYS<br> &CELL<br> A [bohr] 16.0 0.0 0.0<br> B [bohr] 0.0 16.0 0.0<br> C [bohr] 0.0 0.0 16.0 <br> <br> &END CELL<br> &COORD<br> SCALED<br>C 0.4570010622 0.<a href="tel:(506)%20312-8759" value="+15063128759" target="_blank" rel="nofollow">5063128759</a> 0.<a href="tel:(524)%20773-1384" value="+15247731384" target="_blank" rel="nofollow">5247731384</a> <br>H 0.<a href="tel:(585)%20998-4945" value="+15859984945" target="_blank" rel="nofollow">5859984945</a> 0.<a href="tel:(506)%20314-0570" value="+15063140570" target="_blank" rel="nofollow">5063140570</a> 0.<a href="tel:(524)%20773-1384" value="+15247731384" target="_blank" rel="nofollow">5247731384</a> <br>H 0.4140027055 0.3952430396 0.<a href="tel:(574)%20320-5773" value="+15743205773" target="_blank" rel="nofollow">5743205773</a> <br>H 0.4140027055 0.<a href="tel:(518)%20939-7899" value="+15189397899" target="_blank" rel="nofollow">5189397899</a> 0.<a href="tel:(403)%20810-5856" value="+14038105856" target="_blank" rel="nofollow">4038105856</a> <br>H 0.4140015244 0.<a href="tel:(604)%20756-9793" value="+16047569793" target="_blank" rel="nofollow">6047569793</a> 0.5961894333 <br> &END COORD<br> &KIND C<br> POTENTIAL GTH-PBE-q4 <br> &END KIND<br> &KIND H<br> POTENTIAL GTH-PBE-q1 <br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT Gold<br> PRINT_LEVEL MEDIUM<br> RUN_TYPE ENERGY<br>&END GLOBAL<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月29日星期一 UTC+8 16:16:02<<a href data-email-masked rel="nofollow">a.v.koz...@gmail.com</a>> 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"><div>Dear Gengxin!</div><div>Can you share your input file and pseudopotentials?<br></div><div><br></div><div>With kind regards,</div><div>Anton.<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 29, 2022 at 9:12:47 AM UTC+2 <a rel="nofollow">gengxi...@gmail.com</a> 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">Dear all,<div>I have installed cp2k with SIRIUS successfully and complied with no error. But when I run cp2k with SIRIUS, it will bring the error shown in the title. I used toolchain to install all the dependencies and I also used docker to pull cp2k. The error is all the same. Has someone met the same error? Can someone help me? </div><div>Thanks sincerely!</div><div><br></div><div>Sincerely,</div><div>Gengxin</div><div><br></div></blockquote></div></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/c203ccfe-f34c-4611-af90-e9c134888b65n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c203ccfe-f34c-4611-af90-e9c134888b65n%40googlegroups.com</a>.<br />