<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Dear all,<br></div><div>I am trying to do NEB calculations with dftd3 VdW correction for Oxygen reduction reaction on Pt.</div><div>It seems that there is bug here trying to reallocate already allocated variable.<br data-mce-bogus="1"></div><div>here is the error from qe-6.2.1 (compiled with intel + mkl):<br data-mce-bogus="1"></div><div> ---------------------------------------------<br data-mce-bogus="1"></div><div> forrtl: severe (151): allocatable array is already allocated<br> Image PC Routine Line Source <br> neb.x 0000000000E19A6C Unknown Unknown Unknown<br> neb.x 0000000000B8310D dftd3_api_mp_dftd 108 api.f90<br> neb.x 000000000053DD8A iosys_ 1674 input.f90<br> neb.x 0000000000408F2A MAIN__ 81 neb.f90<br> neb.x 0000000000408B9E Unknown Unknown Unknown<br> libc-2.23.so 00007FBF93690830 libc_start_main Unknown Unknown<br> neb.x 0000000000408AA9 Unknown Unknown Unknown<br> ---------------------------------------------<br></div><div>I have also executed the included example01 (H2 + H <==> H + H2) with dftd3 (vdw_corr='grimme-d3'), the same error occurred.<br data-mce-bogus="1"></div><div>also trying the current versions of master and develop branch of the GitLab did not solve the problem. (compiled with gfortran + mkl)<br data-mce-bogus="1"></div><div> --------------------- error ----------------<br data-mce-bogus="1"></div><div> At line 108 of file api.f90<br> Fortran runtime error: Attempting to allocate already allocated variable 'this'<br> --------------------------------------------<br data-mce-bogus="1"></div><div>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) <br data-mce-bogus="1"></div><div>would you please have a look at them and help me ?<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>Thanks in advance for your help.</div><div><br data-mce-bogus="1"></div><div data-marker="__SIG_POST__">-- <br></div><div>Seyed Javad Azimi<br>PhD student | Physics Department<br>K. N. Toosi University of Technology, Tehran, Iran.<br>Università di Modena e Reggio Emilia, Modena, Italia.</div></div><br />--
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