[Pw_forum] internal error, cannot braket Ef

[Duy Le]

It sounds like you got some problems with smearing. I would try other
smearing methods.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"


On Mon, May 24, 2010 at 2:33 PM, shu xu <sxu2 at ncsu.edu> wrote:

> 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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