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<br /> RUN_TYPE CELL_OPT<br /> PRINT_LEVEL LOW<br />&END GLOBAL<br />&FORCE_EVAL<br /> METHOD SIRIUS<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 /> SYMMETRY CUBIC<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 /> &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<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><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>
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