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Dear all users,
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I try to test electron-phonon calculation via example03 (metal Al) in package PHonon5.0.1 by using espresso.5.0.1.
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Two SCF calculations and ph.x are smoothly performed. Al.dyn* and a2Fq2r.* files were obtained.
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Then i run q2r.x, but fail when read a2Fq2r.* files. The error is as follows.
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q-space grid ok, #points = 64
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fft-check success (sum of imaginary terms < 10^-12)
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Preparing gamma for a2F
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Error in routine init (1):
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nc already filled: wrong q grid or wrong nr
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Any comments are welcome. Thanks a lot.
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<BR>
Yanling Li
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Institute of solid state physics, CAS, CHINA.
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------
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ISSP
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