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王彩辉

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专业: 群落生态学

[求助] 请教优化失败的原因CASTEP 已有1人参与

**************************** 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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