[Wien] problems in band structure

2013-02-02 Thread Lyudmila Dobysheva
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 __!!___

[Wien] problems in band structure

2013-02-02 Thread Madhav Ghimire
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

[Wien] problems in band structure

2013-02-02 Thread Chinedu Ekuma
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

[Wien] problems in band structure

2013-02-01 Thread Chinedu Ekuma
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