[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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