[Pw_forum] [Fwd: Discrepancy on plotband.x output]

[Youssef]

Dear quantum espresso community,
 
I have attached 4 files according to my target compound :

dos.jpg   ==> describe the total density of states 
  x.jpg   ==> describe the band structure (Total ) 
 up.jpg   ==> describe the total band structure (spin up) 
 up.jpg   ==> describe the total band structure (spin down) 

all the calculation have been performed from the same input files (same
k path ) in this order:

pw.x ==> scf
pw.x ==> nscf ( denser grid = 1.5 x scf grid)
pw.x ==> bands { special path :  

K_POINTS tpiba_b
  6
   W 25
   L 25
  gG 25
   X 25
   W 25
   K 25
}

bands.x  ==> without spin_component   ==>plotband.x
bands.x  ==> with spin_component = 1  ==>plotband.x
bands.x  ==> with spin_component = 2 ==>plotband.x
dos.x
projwfc.x


and as you can realize:

The total band structure disagree with the total dos describing the
metallic behavior , OK, let's say that I missed the K path where the
metallicity behavior came from, but why isn't the case for spin down
band structure that in contract agree very well with total dos) 


Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco

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