[Wien] Need help; Supercell's folded band structure.

d structure just like 1x1x1's band structure.) All this efforts are for alloy's band structures. It seems to need use 'supercell' For under 1% of alloy. so I have to solve this problem. Is there any good suggestion? thank you

[Wien] Need help ; Crash during parallel execution.

Hi. i have used wien2k for two months. (version of 14.2) my machine has 8-core CPU composed of 18 threads with 64Gb memory. so i had my machine execute lapw on parallel. i set .machines as below. --- 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localho

[Wien] Need help ; band structure in super cell.

om super cell like other 1x1x1 structures? i want to get band structure from single atom to alloy and compare with each others. are there any effective ways to do it? i feel like i'm an electron confined in potential well. i hope that potential to be finite. need help. thanks for reading m