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捐助贵宾 (初入文坛)

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金币: 27.5
帖子: 12
在线: 24.1小时
虫号: 15633036
注册: 2019-07-16
专业: 金属材料的磨损与磨蚀

[求助] 求教：vasp+phonopy计算声子谱已有1人参与

初学声子谱，DFPT方法。计算声子谱，由于我的原胞很大，超过10A，就建了1*1*1的超胞，然后将SPOSCAR改为POSCAR开始计算，但是在计算完成后，我输入phonopy --fc vasprun.xml，出现了以下提示，求教各位，不知道什么原因。后面是我的incar
Traceback (most recent call last):
  File "/home-gg/soft/packagedir/anaconda3/install/bin/phonopy", line 4, in <module>
__import__('pkg_resources').run_script('phonopy==2.2.0', 'phonopy')
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/pkg_resources/__init__.py", line 658, in run_script
self.require(requires)[0].run_script(script_name, ns)
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/pkg_resources/__init__.py", line 1438, in run_script
exec(code, namespace, namespace)
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/EGG-INFO/scripts/phonopy", line 429, in <module>
error_num = create_FORCE_CONSTANTS(filename, write_hdf5, log_level)
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 110, in create_FORCE_CONSTANTS
fc_and_atom_types = parse_force_constants(filename)
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 151, in parse_force_constants
return vasprun.read_force_constants()
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 517, in read_force_constants
return self._get_force_constants(vasprun)
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 533, in _get_force_constants
for event, element in vasprun_etree:
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/site-packages/phonopy-2.2.0-py3.6-linux-x86_64.egg/phonopy/interface/vasp.py", line 600, in _parse_by_etree
for event, elem in etree.iterparse(fileptr):
  File "/home-gg/soft/packagedir/anaconda3/install/lib/python3.6/xml/etree/ElementTree.py", line 1227, in iterator
root = pullparser._close_and_return_root()
  File "/home-gg/soft/packagedir/anaconda3/install/lib/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 1017, column 0

INCAR
System = Co3Sn2S2
PREC = Accurate
LREAL = .F.
IBRION = 8
IALGO=38
ADDGRID=.T.
ISIF = 2
POTIM=0.2
NSW = 1
EDIFFG=-0.05
ISMEAR=0
SIGMA=0.1
NELM = 100
ENCUT = 400
GGA=PE
VOSKOWN=1
EDIFF=1E-7
LCHARG=.F.
LWAVE=.F.
LDAU=.TRUE.
LDAUTYPE = 2
LDAUL = -1 2 -1
LDAUU = 0 15 0
LDAUJ = 0 0 0
LMAXMIX = 6

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