02.02.2013 06:11, Madhav Ghimire ?:
> But, For the band structure calculations, the calculation work fine upto:
> x lapw1 -band -c -up -orb -p
> x lapw1 -band -c -dn -orb -p
> 1.604u 2.336s 1:17:31.50 0.0% 0+0k 0+0io 29pf+0w
> 0.876u 1.020s 1:17:29.95 0.0% 0+0k 0+0io 0pf+0w
__!!___
Dear Prof. Blaha and wien users,
I performed a supercell calculations generating 60 atoms in a unit cell.
For the same, k points were chosen between 1-20 for which scf converged
successfully and DOS perfectly plotted.
But, For the band structure calculations, the calculation work fine upto:
x lap
bject: [Wien] problems in band structure
Dear Prof. Blaha and wien users,
I performed a supercell calculations generating 60 atoms in a unit cell. For
the same, k points were chosen between 1-20 for which scf converged
successfully and DOS perfectly plotted.
But, For the band structure calculations
bject: [Wien] problems in band structure
Dear Prof. Blaha and wien users,
I performed a supercell calculations generating 60 atoms in a unit cell. For
the same, k points were chosen between 1-20 for which scf converged
successfully and DOS perfectly plotted.
But, For the band structure calcula
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