[Wannier] problem for hexagonal cell
Hongwei Wang
whw1985 at mail.ustc.edu.cn
Sun Apr 29 18:55:20 CEST 2012
Dear Wannier90 users and developers:
I get an error from wannier90 that I don't know how to fix. I am attempting to do a calculation for hexagonal
cell.
Lattice Vectors (Ang)
a_1 5.151418 -2.974197 0.000000
a_2 0.000000 5.948357 0.000000
a_3 0.000000 0.000000 11.694322
Unit Cell Volume: 358.34296 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.219700 0.000000 0.000000
b_2 0.609854 1.056289 0.000000
b_3 0.000000 0.000000 0.537285
I got an error message after executing the command wannier 90 -pp seedname.
B1 condition is not satisfied: Adding another shell
Exiting.......
kmesh_get_bvector: Not enough bvectors found
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.134321 2 |
| 2 0.152463 6 |
| 3 0.203192 12 |
| 4 0.264073 6 |
| 5 0.268643 2 |
.
.
.
+----------------------------------------------------------------------------+
I set the parameter kmesh_tol = 0.018143 and executed the command "wannier 90 -pp seedname"
again, however, I got another erro message:
Exiting.......
kmesh_get_bvector: Not enough bvectors found
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.134321 8 |
| 2 0.203192 12 |
| 3 0.268643 8 |
| 4 0.308891 30 |
| 5 0.333199 12 |
.
.
.
+----------------------------------------------------------------------------+
The smallest shell (a star of 6 vectors) is good for cubic crystal. Two shells
(star of 4 vecors and star of 2 vector) will be a enough to describe a gradient
in tetragon cell. To satisfy B1 in a simple orthorhombic cell( a/=b/=c angles=90),
it need 3 kpoint shells, each with 2 kpoints (6 total). It has too many vecors in
the second shell to find enough bvectors for hexagonal cell, but if I don't consider
the second shell,the B1 condition will not be satisfied. I wonder if someone can give
me some suggestions to fix this problem. Thanks for any help.
Best regards
Hongwei Wang
More information about the Wannier
mailing list