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【求助】用自旋极化计算反铁磁性失败
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我用castep做晶胞的计算，用非自旋极化和自旋极化（反铁磁性）计算都能得到结果，但用自旋极化计算铁磁性的却失败。 这是*.castep输出文件的最后一部分： *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -7016.841410360 eV Current free energy (E-TS) = -7016.922876127 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -7016.882143243 eV ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. MPI Application rank 1 exited before MPI_Finalize() with status 1 请问应该如何解决？非常感谢！ [ Last edited by mengsk on 2009-1-17 at 14:17 ] |
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6楼2009-01-17 14:41:46
7楼2009-01-17 14:42:13