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

[Paolo Giannozzi]

Thank you for reporting this problem. It is hopefully fixed in the
development version. If you prefer to stick to the stable version, you
should
- deallocate arrays maxc6list and minc6list at the end of routine
dftd3_init in dft-d3/api.f90
- add this subroutine into dft-d3/dftd3_qe.f90
    SUBROUTINE dftd3_clean( )
      IF (ALLOCATED(dftd3%c6ab)) DEALLOCATE(dftd3%c6ab)
      IF (ALLOCATED(dftd3%mxc) ) DEALLOCATE(dftd3%mxc)
      IF (ALLOCATED(dftd3%r0ab)) DEALLOCATE(dftd3%r0ab)
    END SUBROUTINE dftd3_clean
- call the above subroutine in PW/src/clean_pw.f90

Paolo

On Tue, May 8, 2018 at 5:57 PM, Seyed Javad Azimi <j.azimi at email.kntu.ac.ir>
wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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