[QE-developers] It seems there is a bug in NEB + dftd3

[Seyed Javad Azimi]

Dear all, 
I am trying to do NEB calculations with dftd3 VdW correction for Oxygen reduction reaction on Pt. 
It seems that there is bug here trying to reallocate already allocated variable. 
here is the error from qe-6.2.1 (compiled with intel + mkl): 
--------------------------------------------- 
forrtl: severe (151): allocatable array is already allocated 
Image PC Routine Line Source 
neb.x 0000000000E19A6C Unknown Unknown Unknown 
neb.x 0000000000B8310D dftd3_api_mp_dftd 108 api.f90 
neb.x 000000000053DD8A iosys_ 1674 input.f90 
neb.x 0000000000408F2A MAIN__ 81 neb.f90 
neb.x 0000000000408B9E Unknown Unknown Unknown 
libc-2.23.so 00007FBF93690830 libc_start_main Unknown Unknown 
neb.x 0000000000408AA9 Unknown Unknown Unknown 
--------------------------------------------- 
I have also executed the included example01 (H2 + H <==> H + H2) with dftd3 (vdw_corr='grimme-d3'), the same error occurred. 
also trying the current versions of master and develop branch of the GitLab did not solve the problem. (compiled with gfortran + mkl) 
--------------------- error ---------------- 
At line 108 of file api.f90 
Fortran runtime error: Attempting to allocate already allocated variable 'this' 
-------------------------------------------- 
I have checked the above mentioned .f90 files but could not figure out how to solve it. (I am using pw with dftd3 without problem) 
would you please have a look at them and help me ? 

Thanks in advance for your help. 

-- 
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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