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ÓÐûÓÐʹÓÃphonopyµÄÅóÓÑ£¿ÎÒÔÚubuntuÉÏ×°ÁËphonopy£¬¿ªÊ¼ÔËÐÐÕý³££¬ºóÀ´ËãÁíÒ»¸öʱ£¨Ô×ÓÖÖÀàÓÉ2ÖÖ±ä³É4ÖÖ£©³öÏÖÒ»ÏÂÎÊÌ⣺ÔËÐÐphonopy²úÉú³¬°û£¬phonopy -f vasprun.mxl-*²úÉúFORCES¶¼Õý³££¬×îºóÖ´ÐÐphonopy -pʱ³öÏÖһϣº Band structure mode Settings: Supercell: [3 3 1] Spacegroup: P2_1/m (11) Traceback (most recent call last): File "/usr/local/bin/phonopy", line 505, in forces = file_IO.parse_FORCES( supercell ) File "/home/dxp/phonopy-0.9.3/lib/python/phonopy/file_IO.py", line 29, in parse_FORCES forces = Forces( atom_number-1, displacement, forces_tmp ) File "/home/dxp/phonopy-0.9.3/lib/python/phonopy/forces.py", line 17, in __init__ self.forces = np.array(forces) ValueError: setting an array element with a sequence. ÇëÎÊ´ó¼ÒÖª²»ÖªµÀʲôÔÒò£¿ »¹ÓÐÔÚËãÁíÒ»¸öʱ³öÏÖÒ»ÏÂÇé¿ö£º Supercell: [3 3 1] Spacegroup: P6_3/mmc (194) Paths in reciprocal reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.00 0.00 0.50] [ 0.00 0.00 0.50] --> [-0.33 0.67 0.50] [-0.33 0.67 0.50] --> [-0.33 0.67 -0.00] [-0.33 0.67 0.00] --> [ 0.00 -0.00 0.00] [ 0.00 0.00 0.00] --> [ 0.00 0.50 0.00] [ 0.00 0.50 0.00] --> [ 0.00 0.50 0.50] [ 0.00 0.50 0.50] --> [-0.33 0.67 0.50] Traceback (most recent call last): File "/usr/local/bin/phonopy", line 583, in is_eigenvectors=settings.get_is_eigenvectors() ) File "/home/dxp/phonopy-0.9.3/lib/python/phonopy/__init__.py", line 284, in set_band_structure factor=self.factor ) File "/home/dxp/phonopy-0.9.3/lib/python/phonopy/band_structure.py", line 20, in __init__ self.set_band( verbose=verbose ) File "/home/dxp/phonopy-0.9.3/lib/python/phonopy/band_structure.py", line 72, in set_band eigvals.append(np.linalg.eigvalsh(dm).real) File "/usr/lib/python2.6/dist-packages/numpy/linalg/linalg.py", line 722, in eigvalsh raise LinAlgError, 'Eigenvalues did not converge' numpy.linalg.linalg.LinAlgError: Eigenvalues did not converge ÕâÓÖÊÇÔõô»ØÊ£¿ ÓÐʱ³öÏÖÉÏÃæÇé¿ö£¬ÓмÆËã³É¹¦µÄʱºò¡£ |
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