[Pw_forum] A small bug of QE when nat >= 100, and the solution

lfhuang lfhuang at theory.issp.ac.cn
Mon Mar 14 18:48:26 CET 2011


Dear prof. P. Giannozzi:
This bug also has not been fixed in the recent Version-4.3a, which I download from www.pwscf.org just now. 
Please look at the Line 708 of q2r.f90 in this version:
*************************************
IF (ionode) READ(1,*) i,j
*************************************
after change it to: 
*************************************
IF (ionode) READ(1,'(2i3)') i,j
*************************************q2r.x can work for systems with nat>=100.
 
> From: Paolo Giannozzi 
> which version? I think something simliar was fixed some time ago
Best Wishes!
Yours Sincerely
L. F. Huang
------
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L.F.Huang(黄良锋) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
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