根据手册上教的转换方法，把charge-density.dat转换成xml格式，出现如下错误
:~/qe/PWgui-6.2/examples/pw/cu-scf/cu.save> /home-gk/users/nscc1743_YZX/qe/qe-6.2_openmpi/bin/iotk convert -t /home-gk/users/nscc1743_YZX/qe/PWgui-6.2/examples/pw/cu-scf/cu.save/charge-density.dat myfile.txt
iotk: using /home-gk/users/nscc1743_YZX/qe/qe-6.2_openmpi/bin/../bin/iotk.x executable
########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_tag_parse (iotk_misc.f90:999)
# CVS Revision: 1.39
# Wrong syntax in tag
k,jw¿«ª Nt
# ERROR IN: iotk_open_read (iotk_files.f90:639)
# CVS Revision: 1.20
########################################################################################################################
*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
[gcn07:13048] Abort before MPI_INIT completed successfully; not able to guarantee that all other processes were killed!
怎么回事啊

输出电荷的文本文件用pp.x 就可以，楼主为什么需要xml文件

手册上原话
The output data files are written in the directory specified by variable outdir, with names
specified by variable prefix (a string that is prepended to all file names, whose default value is:
prefix=’pwscf’). The iotk toolkit is used to write the file in a XML format, whose definition
can be found in the Developer Manual. In order to use the data directory on a different machine,
you need to convert the binary files to formatted and back, using the bin/iotk script.
The execution stops if you create a file prefix.EXIT in the working directory. NOTA
BENE: this is the directory where the program is executed, NOT the directory outdir defined
in input, where files are written. Note that with some versions of MPI, the working directory is
the directory where the pw.x executable is! The advantage of this procedure is that all files are
properly closed, whereas just killing the process may leave data and output files in unusable
state.

你是在cu.save目录执行的iotk，有没有试过上一级目录，也就是cu-scf，还有pw.x所在目录，从报错和你提出来的手册说明，有可能与mpi有关，运行是并行的吗？可能要与scf计算一致，要么都并行要么都不并行

请问你最后是怎么解决的呢？我现在也是遇到这个问题，解决不了，快烦死了，网上好像只能搜到你这里有这样的信息。

请问转化方法在哪里啊，我没有找到