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2009021425

木虫 (小有名气)

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[求助] cElementTree.ParseError: no element found: line 1579, column 0 已有1人参与

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

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2楼2020-06-02 11:38:21

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2009021425: 金币+10, ★★★很有帮助 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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2009021425

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引用回帖:

3楼: Originally posted by zhubonan at 2020-06-02 16:53:53
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

谢谢，我试试

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4楼2020-06-04 20:22:17

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2009021425

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引用回帖:

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.

运行 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
问题出在哪里呢，没有输出hessian矩阵？谢谢！

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5楼2020-06-05 02:13:39

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