Dear colleagues,<br />I am new to using cp2k and have attempted to optimize an Al4C3 structure for subsequent phonon calculations. However, I have encountered an issue. After performing the cell optimization, I copied the optimized box and coordinates to a new cp2k.inp file. Unfortunately, when using phononpy, I found that the space group changed from the initial R-3m to P1 (1). I attempted to add the KEEP_SPACE_GROUP option, but it had no effect. I would greatly appreciate any suggestions or guidance on this matter.
Thank you very much. The input file is show as below:<div><br /></div><div>&GLOBAL<br /> PROJECT cell_opt<br /> RUN_TYPE CELL_OPT<br /> PRINT_LEVEL MEDIUM<br />&END GLOBAL<br /><br />&FORCE_EVAL<br /> METHOD QS<br /> STRESS_TENSOR ANALYTICAL<br /> &PRINT<br /> &FORCES ON<br /> &END FORCES <br /> &STRESS_TENSOR ON<br /> &END STRESS_TENSOR<br /> &END PRINT<br /> &DFT<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME GTH_POTENTIALS<br /><span style="white-space: pre;"> </span>&KPOINTS<br /> SCHEME MONKHORST-PACK 3 3 3<br /> SYMMETRY F #If using symmetry to reduce the number of k-points<br /> &END KPOINTS<br /> MULTIPLICITY 1<br /> &MGRID<br /> CUTOFF 400<br /> REL_CUTOFF 60<br /> &END MGRID<br /> &QS<br /> EPS_DEFAULT 1.0E-12<br /> &END QS<br /> <br /> &SCF<br /> SCF_GUESS RESTART<br /> EPS_SCF 1.0E-6<br /> MAX_SCF 500<br /> ADDED_MOS -1<br /> CHOLESKY INVERSE<br /> &SMEAR ON<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /> &DIAGONALIZATION<br /> ALGORITHM STANDARD<br /> EPS_ADAPT 0.01<br /> &END DIAGONALIZATION<br /> &MIXING<br /> METHOD BROYDEN_MIXING<br /> ALPHA 0.1<br /> BETA 1.5<br /> NBROYDEN 8<br /> &END MIXING<br /> &END SCF<br /><br /> &XC<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL <br /> POTENTIAL_TYPE PAIR_POTENTIAL <br /> &PAIR_POTENTIAL<br /> TYPE DFTD3 <br /> REFERENCE_FUNCTIONAL PBE<br /> PARAMETER_FILE_NAME dftd3.dat <br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL <br /> &END XC<br /> &END DFT<br /> <br /> <br /> &SUBSYS<br /> &CELL<br /> A 1.6665159716822426 -2.8864903345786606 0.0000000000000000<br /> B 1.6665159716822426 2.8864903345786606 0.0000000000000000<br /> C 0.0000000000000000 0.0000000000000000 24.9156256689097830 <br /> MULTIPLE_UNIT_CELL 1 1 1<br /> PERIODIC XYZ <br /> &END CELL<br /> &COORD<br /> Al 1.6665159717 -0.9621634449 5.063139008<br /> Al 0.0 0.0 3.2420695484<br /> Al 1.6665159717 -0.9621634449 0.9921435362<br /> Al 0.0 0.0 7.3130650201<br /> Al 1.6665159717 0.9621634449 13.3683475643<br /> Al 1.6665159717 -0.9621634449 11.5472781047<br /> Al 1.6665159717 0.9621634449 9.2973520925<br /> Al 1.6665159717 -0.9621634449 15.6182735764<br /> Al 0.0 0.0 21.6735561206<br /> Al 1.6665159717 0.9621634449 19.852486661<br /> Al 0.0 0.0 17.6025606488<br /> Al 1.6665159717 0.9621634449 23.9234821327<br /> C 1.6665159717 -0.9621634449 2.9053760613<br /> C 0.0 0.0 5.399832495<br /> C 0.0 0.0 0.0<br /> C 1.6665159717 0.9621634449 11.2105846176<br /> C 1.6665159717 -0.9621634449 13.7050410513<br /> C 1.6665159717 -0.9621634449 8.3052085563<br /> C 0.0 0.0 19.5157931739<br /> C 1.6665159717 0.9621634449 22.0102496076<br /> C 1.6665159717 0.9621634449 16.6104171126<br /> &END COORD <br /> &KIND Al<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q3 <br /> &END KIND<br /> &KIND C<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &END KIND<br /> &END SUBSYS<br />&END FORCE_EVAL<br /><br />&MOTION<br /> &CELL_OPT<br /> KEEP_SPACE_GROUP T<br /> OPTIMIZER BFGS <br /> KEEP_ANGLES<br /> MAX_ITER 200<br /> TYPE DIRECT_CELL_OPT<br /> &END CELL_OPT<br />&END MOTION<br /><div><br /></div><div><br /></div></div>
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