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[求助]
CASTEP計(jì)算Phonons總是報(bào)錯(cuò)
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CASTEP計(jì)算Phonons總是報(bào)錯(cuò)，錯(cuò)誤如下： （1）Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.100000E-08eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.424242E-10eV （2）WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation. （3）Error in phonon_get_forces - electronic_minimisation of displaced configuration failed Current trace stack: phonon_get_forces phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 希望能得到解答 萬分感謝  |
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