[QE-developers] ESM examples does not reproduce the reference results

[Seyed Javad Azimi]

Dear Developers, 

I have noticed that the ESM example in qe/PW and qe/NEB does not reproduce the reference results for calculated potentials in .esm files and the divergency is huge. 
The reference results were calculated with 6.1 but the next releases of qe (also 6.3-rc2) does not produce compatible results with reference .esm files (the .out files are compatible). 
I have checked with various compilers and libraries and here I have attached one executed with gfortran + internal BLAS/LAPACK. 

Maybe it needs a small fix ! 

Best, 
Javad 

-- 
Seyed Javad Azimi 
PhD student | Physics Department 
K. N. Toosi University of Technology, Tehran, Iran. 
Università di Modena e Reggio Emilia, Modena, Italia. 


--
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