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请教优化失败的原因CASTEP已有1人参与
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**************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 500.0000 eV size of standard grid : 1.5000 size of fine gmax : 17.1836 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV Initial -5.92353614E+004 0.00000000E+000 823.01 <-- SCF 1 -5.92713328E+004 1.80582637E+000 1.99840771E-001 889.03 <-- SCF 2 -5.92713518E+004 1.80551915E+000 1.05508240E-004 939.55 <-- SCF 3 -5.92648526E+004 1.44580499E+000 -3.61065072E-002 991.85 <-- SCF 4 -5.92425322E+004 3.55991261E-001 -1.24002249E-001 1045.25 <-- SCF 5 -5.92394027E+004 3.30453115E-001 -1.73858030E-002 1096.09 <-- SCF 6 -5.92403350E+004 2.12072805E-001 5.17953568E-003 1146.50 <-- SCF 7 -5.92364241E+004 6.49463130E-002 -2.17276459E-002 1196.47 <-- SCF 8 -5.92390868E+004 2.13661322E-001 1.47931923E-002 1246.45 <-- SCF 9 -5.92353383E+004 -1.31606745E-002 -2.08250804E-002 1296.59 <-- SCF 10 -5.92376857E+004 -5.44037185E-002 1.30411675E-002 1345.31 <-- SCF 11 -5.92380653E+004 1.65864990E-001 2.10876162E-003 1400.00 <-- SCF 12 -5.92387300E+004 1.58128239E-001 3.69243202E-003 1450.34 <-- SCF 13 -5.92374478E+004 1.28583141E-001 -7.12320554E-003 1503.83 <-- SCF 14 -5.92372818E+004 3.23293209E-002 -9.22209836E-004 1551.91 <-- SCF 15 -5.92372507E+004 -3.14125253E-002 -1.72902956E-004 1600.06 <-- SCF 16 -5.92373105E+004 -2.07045613E-002 3.32221003E-004 1647.31 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -59237.16745569 eV Final free energy (E-TS) = -59237.31046118 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -59237.23895843 eV Error in calculate_finite_basis: previous calculation had total energy = -59237.31114687 eV and this calculation has total energy = -59237.31046118 eV => something has gone seriously wrong with minimiser Checkpoint file cannot be written. Error in calculate_finite_basis: total energies are not variational - aborting Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 |
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g1027tt
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