[Pw_forum] internal error, cannot braket Ef

[shu xu]

>
> hi, I am doing relaxation of graphene on SiC with tpss pseudopotential and
> received the following error message.
> I did the relaxation with GGA pseudopotentials and there was no problem.
> Why it could not get through with tpss PP?
>
>
>
>   iteration #  8     ecut=    40.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  1.0
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from efermig : error #         1
>
>
>      internal error, cannot braket Ef
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> part of the input file is :
>
>
>
>
>                    forc_conv_thr = 1.0D-3,
>                     etot_conv_thr = 1.0D-4,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>                        dipfield = .true. ,
>                        tefield = .true. ,
>  /
>  &SYSTEM
>
>                      ecutwfc = 40 ,
>                      ecutrho = 320 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.01D0 ,
>                     smearing = 'mp' ,
>                          edir = 3,
>                          eamp = 0,
>                          eopreg = 0.01,
>                         emaxpos = 0.6302,
>  /
>  &ELECTRONS
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.3 ,
>              diagonalization = 'david' ,
>
>  /
> &IONS
>            pot_extrapolation = 'first_order',
>            wfc_extrapolation = 'first_order'
>
>
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