<div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">hi, I am doing relaxation of graphene on SiC with tpss pseudopotential and received the following error message.<br>
I did the relaxation with GGA pseudopotentials and there was no problem. Why it could not get through with tpss PP?<br>
<br><br><br>  iteration #  8     ecut=    40.00 Ry     beta=0.30<br>     Davidson diagonalization with overlap<br>     ethr =  1.00E-02,  avg # of iterations =  1.0<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>


     from efermig : error #         1<br>
            <br>
          <br>
     internal error, cannot braket Ef<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>part of the input file is :<br><br><br><br>                  <br>                   forc_conv_thr = 1.0D-3,<br>                    etot_conv_thr = 1.0D-4,<br>

                     tstress = .true. ,<br>                     tprnfor = .true. ,<br>                       dipfield = .true. ,<br>                       tefield = .true. ,<br> /<br> &SYSTEM<br>                      <br>

                     ecutwfc = 40 ,<br>                     ecutrho = 320 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.01D0 ,<br>                    smearing = 'mp' ,<br>

                         edir = 3,<br>                         eamp = 0,<br>                         eopreg = 0.01,<br>                        emaxpos = 0.6302,<br> /<br> &ELECTRONS<br>                 mixing_mode = 'plain' ,<br>

                 mixing_beta = 0.3 ,<br>             diagonalization = 'david' ,<br>              <br> /<br>&IONS<br>           pot_extrapolation = 'first_order',<br>           wfc_extrapolation = 'first_order' <br>

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</blockquote></div><br>