[Pw_forum] Problem calculating local dos with pp.x

max aquiles011 at gmail.com
Thu May 7 10:15:19 CEST 2015


Hello,
Quantum Espresso v5.1

I'm trying to using pp.x to calculate local density of states at E_fermi,
but I'm getting the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine local_dos (1)
     gaussian broadening needed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I went to *local_dos.f90* file to check the error and I find this:

F (iflag /= 0.and. iflag /=3 .and. .not.lgauss) CALL errore ('local_dos', &
       'gaussian broadening needed', 1)

My iflag = 2 for 2D plotting. lgauss I not found in any file of
documentation. What is lgauss?

How can I correct this issues?

Bellow my local_dos_file.pp.in

 &INPUTPP
                      prefix = 'LiMn2O4' ,
                      outdir = './outdir/' ,
                     filplot = 'LiMn2O4_local_dos' ,
                    plot_num = 3,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                     fileout = 'LiMn2O4_local_dos.dat' ,
                       iflag = 2 ,
               output_format = 7 ,
                       e1(1) = 1,
                       e1(2) = 1,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 0,
                       e2(3) = 1,
                       x0(1) = 0,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 56 ,
                          ny = 56 ,
 /

-- 
    Máximo Ramírez
        Physics Degree,10th semester
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