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2009021425木蟲 (小有名氣)
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[求助]
cElementTree.ParseError: no element found: line 1579, column 0 已有1人參與
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phonopy --fc vasprun.xml _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.4.2 Traceback (most recent call last): File "/home/yibinu/.local/bin/phonopy", line 5, in <module> pkg_resources.run_script('phonopy==2.4.2', 'phonopy') File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 540, in run_script self.require(requires)[0].run_script(script_name, ns) File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 1462, in run_script exec_(script_code, namespace, namespace) File "/usr/lib/python2.7/site-packages/pkg_resources.py", line 41, in exec_ exec("""exec code in globs, locs"""  File "<string>", line 1, in <module> File "/home/yibinu/.local/lib/python2.7/site-packages/phonopy-2.4.2-py2.7-linux-x86_64.egg/EGG-INFO/scripts/phonopy", line 460, in <module> File "build/bdist.linux-x86_64/egg/phonopy/interface/vasp.py", line 115, in create_FORCE_CONSTANTS File "build/bdist.linux-x86_64/egg/phonopy/interface/vasp.py", line 156, in parse_force_constants File "build/bdist.linux-x86_64/egg/phonopy/interface/vasp.py", line 522, in read_force_constants File "build/bdist.linux-x86_64/egg/phonopy/interface/vasp.py", line 538, in _get_force_constants File "build/bdist.linux-x86_64/egg/phonopy/interface/vasp.py", line 605, in _parse_by_etree File "<string>", line 107, in next cElementTree.ParseError: no element found: line 1579, column 0 How can I solve this problem? Thanks! |
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2009021425: 金幣+10, ★★★很有幫助 2020-10-09 10:56:17
|
your vasprun.xml does not contain the force constants! What is the IBRION used? See: https://phonopy.github.io/phonopy/vasp-dfpt.html#vasp-dfpt-interface |
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20090214253樓2020-06-02 16:53:53
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4樓2020-06-04 20:22:17
2009021425
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INCAR PREC = Accurate ENCUT = 500 IBRION = 8 NSW = 1 EDIFF = 1.0e-08 IALGO = 38 ISMEAR = 0 SIGMA = 0.1 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. 運行 phonopy --fc vasprun.xml phonopy --fc vasprun.xml _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.4.2 Traceback (most recent call last): File "/usr/local/bin/phonopy", line 4, in <module> __import__('pkg_resources').run_script('phonopy==2.4.2', 'phonopy') File "/usr/lib/python3.6/site-packages/pkg_resources/__init__.py", line 654, in run_script self.require(requires)[0].run_script(script_name, ns) File "/usr/lib/python3.6/site-packages/pkg_resources/__init__.py", line 1434, in run_script exec(code, namespace, namespace) File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/EGG-INFO/scripts/phonopy", line 460, in <module> error_num = create_FORCE_CONSTANTS(filename, write_hdf5, log_level) File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 115, in create_FORCE_CONSTANTS fc_and_atom_types = parse_force_constants(filename) File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 156, in parse_force_constants return vasprun.read_force_constants() File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 522, in read_force_constants return self._get_force_constants(vasprun) File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 538, in _get_force_constants for event, element in vasprun_etree: File "/usr/local/lib64/python3.6/site-packages/phonopy-2.4.2-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 605, in _parse_by_etree for event, elem in etree.iterparse(fileptr): File "/usr/lib64/python3.6/xml/etree/ElementTree.py", line 1227, in iterator root = pullparser._close_and_return_root() File "/usr/lib64/python3.6/xml/etree/ElementTree.py", line 1274, in _close_and_return_root root = self._parser.close() xml.etree.ElementTree.ParseError: no element found: line 925, column 0 問題出在哪里呢，沒有輸出hessian矩陣？謝謝！ |
5樓2020-06-05 02:13:39
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