<br>Of course, thanks so much for your reply. I download the input file from <a href="https://github.com/dcccc">dcccc</a>/<strong><a href="https://github.com/dcccc/Plane_Wave_DFT" style="text-decoration-line: underline;">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     0.5063128759      0.5247731384 <br>H      0.5859984945     0.5063140570      0.5247731384 <br>H      0.4140027055     0.3952430396      0.5743205773 <br>H      0.4140027055     0.5189397899      0.4038105856 <br>H      0.4140015244     0.6047569793      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.v.koz...@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;"><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 href data-email-masked 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>

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