[Pw_forum] problem in DOS caluclattion

dev sharma decboy9 at gmail.com
Thu Sep 3 09:02:30 CEST 2009


Hi 2 All,

 I have calculated the band structure of my system  with occupancy =fixed as
it is insulator. Then i tried to calculated  LDOS and PDOS of the system
using projwfc.x. But when i am plotting my total DOS i.e. the file
"prefix.pdos_tot" , i am getting the DOS  only corresponding to valance
band. The conduction  band peaks are missing. Means i am getting the
# E (eV)  dos(E)    pdos(E)
-15.000  0.916E-07  0.915E-07
/
/
7.210  0.585E-04  0.582E-04

i.e. the energy range is Emin=-15 to  Emax=7 ev, whereas my input file for
projwfc is listed below, where i have given my Emax=15,
&INPUTPP
prefix='yvo',
outdir='/home/physics/work/yvo/temp',
ngauss=0,
degauss=0.02,
DeltaE=0.01,
Emin=-15,
Emax=15,
/

Please help. Thankful to all of you.

Dev Sharma,
 University of delhi
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