[Pw_forum] Re: About PWscf 1.3 version

[Lu Frederic]

Dear Igor and PWscf users,

First of all, I am not reply the issue about  PWscf 1.3 version,
because there are something are general,  like as band structure 
of HCP structure using PWscf.
 
If you want to do the calculation of band structure using PWscf
for MgB2 (hexagonal structure), you must be careful in the setting 
of K_POINTS, because they read k-points in 2pi/a units, no matter
what c =! a. 

So you have two choice: 
one is KPOINTS { crystal } that is my favorite and I always use it. 
the other is KPOINTS   in 2pi/a units, 
   you must transform 2pi/c into 2pi/a in c-axis
          if  2pi/c = 0.5, c/a=1.140255,
          then 2pi/a is 0.5/1.140255 = 0.4384984

I post your band.in but I made some modified, you will get the some
result as me(see the enclosure: figure format).

Best regards,


Lu Fu-Fa, 10/01/2003
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