Search found 2 matches
- Wed Dec 04, 2013 9:53 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Any way to get the 3D band structure? [SOLVED]
- Replies: 1
- Views: 4517
Any way to get the 3D band structure? [SOLVED]
Currently, my process for getting the bands is to set up nbands and the k-point circuit (negative kptopt), taking the EIG file that is generated, and then putting it through comp_bands_abinit2abinit.py. But this only gives a one-dimensional band structure along the circuit (i.e. a 2D plot). Id like ...
- Wed Dec 04, 2013 9:44 pm
- Forum: Ground state
- Topic: Working arrays not yet allocated
- Replies: 1
- Views: 2135
Working arrays not yet allocated
I'm trying to run abinit for a graphene supercell with an N-v center. While trying out one of the simpler supercells, I got the following error: newvtr.F90:473:ERROR ab6_mixing_set_arr_current_step: ERROR - Working arrays not yet allocated. acell 10.04239 10.04239 2.8600000000E+01 rprim 8.6602540378...