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Issue in diamond_nv_qe_hdf5 example #16

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Diversitylin opened this issue Mar 19, 2022 · 0 comments
Open

Issue in diamond_nv_qe_hdf5 example #16

Diversitylin opened this issue Mar 19, 2022 · 0 comments

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@Diversitylin
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Dear Authors,
I followed the instructions to run the diamond_nv_qe_hdf5 example. The first step to run QE to generate wavefunction seemed fine. However, when I run the second step (mpirun pyzfs --wfcfmt qeh5 > zfs.out), I met a bug:

Traceback (most recent call last):
File "/home/linzz/anaconda3/lib/python3.6/site-packages/h5py/_hl/files.py", line 121, in make_fid
fid = h5f.open(name, h5f.ACC_RDWR, fapl=fapl)
File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
File "h5py/h5f.pyx", line 78, in h5py.h5f.open
OSError: Unable to open file (Unable to lock file, errno = 11, error message = 'resource temporarily unavailable')

Besides, I met some warnings simultaneously, which reads:

/home/linzz/anaconda3/lib/python3.6/site-packages/ase/utils/init.py:41: FutureWarning: Please use atoms.cell.reciprocal()
warnings.warn(warning)

Could you please give me any suggestions to solve these problems?
Thank you very much.

Yours sincerely
Zz Lin

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