<div dir="ltr"><div><div><div>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 <br></div>- deallocate arrays maxc6list and minc6list at the end of routine dftd3_init in dft-d3/api.f90<br>- add this subroutine into dft-d3/dftd3_qe.f90<br> SUBROUTINE dftd3_clean( )<br> IF (ALLOCATED(dftd3%c6ab)) DEALLOCATE(dftd3%c6ab)<br> IF (ALLOCATED(dftd3%mxc) ) DEALLOCATE(dftd3%mxc)<br> IF (ALLOCATED(dftd3%r0ab)) DEALLOCATE(dftd3%r0ab)<br> END SUBROUTINE dftd3_clean<br></div>- call the above subroutine in PW/src/clean_pw.f90<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 8, 2018 at 5:57 PM, Seyed Javad Azimi <span dir="ltr"><<a href="mailto:j.azimi@email.kntu.ac.ir" target="_blank">j.azimi@email.kntu.ac.ir</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><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></div><div>here is the error from qe-6.2.1 (compiled with intel + mkl):<br></div><div> ------------------------------<wbr>---------------<br></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_ <wbr> 1674 input.f90<br> neb.x 0000000000408F2A MAIN__ 81 neb.f90<br> neb.x 0000000000408B9E Unknown Unknown Unknown<br> <a href="http://libc-2.23.so" target="_blank">libc-2.23.so</a> 00007FBF93690830 libc_start_main Unknown Unknown<br> neb.x 0000000000408AA9 Unknown <wbr> Unknown Unknown<br> ------------------------------<wbr>---------------<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></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></div><div> --------------------- error ----------------<br></div><div> At line 108 of file api.f90<br> Fortran runtime error: Attempting to allocate already allocated variable 'this'<br> ------------------------------<wbr>--------------<br></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></div><div>would you please have a look at them and help me ?<br></div><div><br></div><div>Thanks in advance for your help.</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>-- <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></font></span></div><span class="HOEnZb"><font color="#888888"><br>--
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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