本人刚学vasp，纯新手，想用VASP-DFPT & phonopy 方法跑个声子谱，先用石墨烯做个测试，扩了4*4*1的胞，通过vasp计算后得到FORCE_CONSTANTS，
然后运行命令：phonopy --dim="4 4 1" -c POSCAR-unitcell band.conf 就会出现报错，请大佬们帮忙瞅一眼。
Creating primitive cell is failed.
PRIMITIVE_AXIS may be incorrectly specified.
Traceback (most recent call last):
  File "/home/yxmin/software/anaconda3/bin/phonopy", line 4, in <module>
    __import__('pkg_resources').run_script('phonopy==1.13.2.107', 'phonopy')
  File "/home/yxmin/software/anaconda3/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/yxmin/software/anaconda3/lib/python3.6/site-packages/pkg_resources/__init__.py", line 1438, in run_script
    exec(code, namespace, namespace)
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/EGG-INFO/scripts/phonopy", line 469, in <module>
    log_level=log_level)
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/phonopy/api_phonopy.py", line 109, in __init__
    self._build_primitive_cell()
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/phonopy/api_phonopy.py", line 1487, in _build_primitive_cell
    self._supercell, trans_mat, self._symprec)
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/phonopy/structure/cells.py", line 48, in get_primitive
    return Primitive(supercell, primitive_frame, symprec=symprec)
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/phonopy/structure/cells.py", line 301, in __init__
    self._primitive_cell(supercell)
  File "/home/yxmin/software/anaconda3/lib/python3.6/site-packages/phonopy-1.13.2.107-py3.6-linux-x86_64.egg/phonopy/structure/cells.py", line 340, in _primitive_cell
    raise ValueError
ValueError

band.conf文件设置如下：
ATOM_NAME = C
DIM = 4 4 1
PRIMITIVE_AXIS= 0.25 0.0 0.0 0.0 0.25 0.0 0.0 0.0 1.0
BAND = 0.0 0.0 0.0 0.08333333 0.08333333 0.0 0.125 0.0 0.0 0.0 0.0 0.0
FORCE_CONSTANTS = READ

报错信息是由于PRIMITIVE_AXIS的参数设置引起的，如果删除这个参数的话，能出结果，但是画出来的声子谱和文献中的不一样。


POSCAR-unitcell：
graphene
   1.00
     2.4673063800000000    0.0000000000000000    0.0000000000000000
    -1.2336531900000000    2.1367500000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   20.0000000000000000
   C
   2
Direct
0.33333333 0.66666667 0.50000000
0.66666667 0.33333333 0.50000000

BAND = 0.0 0.0 0.0 0.08333333 0.08333333 0.0 0.125 0.0 0.0 0.0 0.0 0.0
路径都错了

额确实和MS提供的路径不一样，我是按照以前的帖子来做的，原贴：http://muchong.com/t-8503127-1

雪舞樱飞 发表于 2018-10-24 14:51
BAND = 0.0 0.0 0.0 0.08333333 0.08333333 0.0 0.125 0.0 0.0 0.0 0.0 0.0
路径都错了

额我改了路径后就能做出石墨烯的声子谱了（没加PRIMITIVE_AXIS），但是加了这个参数PRIMITIVE_AXIS，仍然会报错
BAND = 0.0 0.0 0.0 0.333 0.333 0.0 0.5 0.0 0.0 0.0 0.0 0.0