<div>Hi Jibiao,</div><div><br /></div><div>You did not give the initial symmetry in the input (should go to the &CELL section). That is why the KEEP_SYMMETRY does have no effect.<br /></div><div><br /></div><div>As for your second issue, did you compile cp2k with sirirus? <br /></div><div><br /></div><div>Cheers,</div><div>Fabian<br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 23 June 2023 at 09:24:24 UTC+2 Jibiao Li 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;">Hi, all<div><br></div><div>I tried to perform Cell optimization using cp2k 2023.1 (see the input below), but it stopped and complained with the following error message.</div><div> <br></div><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ unknown subsection PARAMETERS of section PW_DFT *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ input/input_parsing.F:185 *<br> *******************************************************************************<br><div>What's wrong with my input file?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div><br></div><div><br></div><div>&GLOBAL<br> PROJECT FCC_Copper</div></div><div><div><br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br></div></div><div><div> METHOD SIRIUS</div></div><div><div><br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> A 3.61 0.00 0.00<br> B 0.00 3.61 0.00<br> C 0.00 0.00 3.61<br></div></div><div><div> SYMMETRY CUBIC</div></div><div><div><br> PERIODIC XYZ<br> &END CELL<br> &COORD<br> Cu 0.000 0.000 0.000<br> Cu 0.000 1.805 1.805<br> Cu 1.805 0.000 1.805<br> Cu 1.805 1.805 0.000<br> &END COORD<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br></div></div><div><div> &PW_DFT<br> &PARAMETERS<br> ELECTRONIC_STRUCTURE_METHOD pseudopotential<br> GK_CUTOFF 5.0<br> PW_CUTOFF 20.00<br> NUM_DFT_ITER 399<br> NGRIDK 10 10 10<br> &END PARAMETERS<br> &ITERATIVE_SOLVER<br> ENERGY_TOLERANCE 1e-5<br> NUM_STEPS 20<br> SUBSPACE_SIZE 4<br> &END ITERATIVE_SOLVER<br> &MIXER<br> BETA 0.3<br> TYPE BROYDEN2<br> &END MIXER<br> &END PW_DFT<br> &DFT</div></div><div><div><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br>&MOTION<br> &CELL_OPT<br> MAX_ITER 200<br> OPTIMIZER CG<br> KEEP_SYMMETRY .TRUE.<br> &END CELL_OPT<br>&END MOTION<br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 23 June 2023 at 10:27:18 UTC+8 Jibiao Li 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 dir="ltr">Hi, all<div><br></div><div>I tried to test cp2k by optimizing FCC Cu with the setting "KEEP_SYMMETRY .TRUE.", but KEEP_SYMMETRY does not work at all. You see the lattice constants during the optimization, the calculation breaks the initial symmetry.</div><div><br></div><div>Something wrong with my input file？ What's the correct way to optimzie FCC Cu with the original space symmetry kept?</div><div><div><br></div><div>... ...</div><div><br><div> CELL| Volume [angstrom^3]: 46.639032<br> CELL| Vector a [angstrom]: 3.607 0.000 0.000 |a| = 3.607475<br> CELL| Vector b [angstrom]: -0.001 3.607 0.000 |b| = 3.607475<br> CELL| Vector c [angstrom]: 0.000 0.000 3.584 |c| = 3.583792<br> CELL| Angle (b,c), alpha [degree]: 90.000000<br> CELL| Angle (a,c), beta [degree]: 90.000000<br> CELL| Angle (a,b), gamma [degree]: 90.010923<br> CELL| Numerically orthorhombic: NO<br> CELL| Periodicity XYZ<br></div><div>... ...</div><div><br></div><div>&GLOBAL<br> PROJECT FCC_Cu<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> A 3.61 0.00 0.00<br> B 0.00 3.61 0.00<br> C 0.00 0.00 3.61<br> PERIODIC XYZ<br> &END CELL<br> &COORD<br> Cu 0.000 0.000 0.000<br> Cu 0.000 1.805 1.805<br> Cu 1.805 0.000 1.805<br> Cu 1.805 1.805 0.000<br> &END COORD<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-10<br> &END QS<br> &MGRID<br> CUTOFF 320<br> REL_CUTOFF 30<br> &END MGRID<br> &SCF<br> MAX_SCF 279<br> &DIAGONALIZATION .TRUE.<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING .TRUE.<br> ALPHA 0.5<br> METHOD DIRECT_P_MIXING<br> &END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br> &CELL_OPT<br> MAX_ITER 200<br> OPTIMIZER CG<br> KEEP_SYMMETRY .TRUE.<br> &END CELL_OPT<br>&END MOTION<font color="#888888"><br></font></div></div></div><font color="#888888"><div><br></div><div>Jibiao Li</div><div>Chongqing, China</div></font></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/c9b5f294-777c-45bc-b84d-0879fb5c5016n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c9b5f294-777c-45bc-b84d-0879fb5c5016n%40googlegroups.com</a>.<br />