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2019211142捐助贵宾 (初入文坛)
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[求助]
求教：vasp+phonopy计算声子谱 已有1人参与
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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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