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0502114073木蟲 (正式寫手)
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[求助]
castp計(jì)算聲子色散譜PhonDisp的時(shí)候，總是出現(xiàn)錯(cuò)誤，請(qǐng)大家?guī)兔匆幌率裁磫栴}。
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如題，下面是輸出文件錯(cuò)誤信息。 Phonon perturbation 1 (of 9): B ion 1 X at q-point ( 0.000 0.000 0.000) : 2748.78 s Parallel strategy changed for PHONON calculation 33 K-points are distributed over 4 groups, each containing 1 nodes. +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 62.4 MB 79.4 MB | | Finite displacement phonon requirements 130.4 MB 41.2 MB | | ----------------------------- | | Approx. total storage required per node 192.8 MB 120.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Writing model to PhonDisp.check Phonon perturbation 2 (of 9): B ion 1 Y at q-point ( 0.000 0.000 0.000) : 4938.91 s Writing model to PhonDisp.check Phonon perturbation 3 (of 9): B ion 1 Z at q-point ( 0.000 0.000 0.000) : 7156.85 s Irreducible Kpoints -0.083333 0.083333 0.250000 0.083333 -0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 0.250000 -0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 0.416667 -0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Full Kpoint Set -0.083333 0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set Current trace stack: phonon_rationalise_kpoints phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep Irreducible Kpoints -0.083333 0.083333 0.250000 0.083333 -0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 0.250000 -0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 0.416667 -0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Full Kpoint Set -0.083333 0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set Current trace stack: phonon_rationalise_kpoints phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep Irreducible Kpoints -0.083333 0.083333 0.250000 0.083333 -0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 0.250000 -0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 0.416667 -0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Full Kpoint Set -0.083333 0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set Current trace stack: phonon_rationalise_kpoints phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep Irreducible Kpoints -0.083333 0.083333 0.250000 0.083333 -0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 0.250000 -0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 0.416667 -0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Full Kpoint Set -0.083333 0.083333 0.250000 0.083333 0.083333 0.250000 -0.250000 0.250000 0.250000 -0.250000 0.083333 0.250000 0.250000 -0.083333 0.250000 -0.250000 -0.083333 0.250000 0.250000 0.083333 0.250000 0.250000 0.250000 0.250000 -0.416667 0.416667 0.250000 -0.416667 0.250000 0.250000 0.416667 -0.250000 0.250000 -0.416667 0.083333 0.250000 0.416667 -0.083333 0.250000 -0.416667 -0.083333 0.250000 0.416667 0.083333 0.250000 -0.416667 -0.250000 0.250000 0.416667 0.250000 0.250000 0.416667 0.416667 0.250000 Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set Current trace stack: phonon_rationalise_kpoints phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep MPI Application rank 0 exited before MPI_Finalize() with status 1 |
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