wannier2.1编译vasp6.1.0计算报错: Error: You must specify num_wann
具体如下：
我使用wannier2.1编译了vasp6.1.0。编译vasp的makefile.include中加入了
-DVASP2WANNIER90v2
和wannier90的lib ：LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) /public/home/zdwlgc09/bin/wannier/wannier90-2.1.0/libwannier.a
编译完成后在进行vasp计算时
incar如下： SYSTEM = SrVO3 # system nameISMEAR = 0 # Gaussian smearing NCSHMEM = 1 # switch off shared memory for chi ALGO = CRPA # Switch on CRPA NBANDS = 96 # CRPA needs many empty states PRECFOCK = Fast # fast mode for FFTs NTARGET_STATES = 1 2 3 # exclude wannier states 1 - 3 in screening LWRITE_WANPROJ = .TRUE. # write wannier projection file
计算前准备了wannier90.win文件放在作业目录下 ，文件内容如下：
num_wann = 3
num_bands= 96
# PBE energy window of t2g states (band 21-23)
dis_win_min = 6.4
dis_win_max = 9.0
begin projections
V:dxy;dxz;dyz
end projections
提交计算后报错：
allocating 1 responsefunctions rank= 640 shmem
allocating 1 responsefunctions rank= 640 response function shared by NCSHMEM nodes 1
Doing 1 frequencies on each core in blocks of 1
Error: You must specify num_wann
Error: examine the output/error file for details
我猜测他是把这个自动生成的wannier90文件当成了我的我的wannier的输入文件（实际应该是wannier90.win)
于是我把我wannier90.win文件复制为wannier90再次提交计算，报错如下：
allocating 1 responsefunctions rank= 640 shmem
allocating 1 responsefunctions rank= 640 response function shared by NCSHMEM nodes 1
Doing 1 frequencies on each core in blocks of 1
param_get_projection: Atom site not recognised v
Error: examine the output/error file for details~
似乎是已经识别到了num_wann值；但无法识别原子坐标;
另外：所用到的wannier90.win输入文件及INCAR均在wannier1.2+vasp6.1.0的情况下成功运行且结果复合预期；
以上所提到的vasp计算内容为vasp官网算例CRPA of SrVO3 - Vaspwiki