Hi Lorenzo,
Thanks for your reply. I just set lsym=.false. and no_overlap=.false. and ran
bands.x again as you suggested. I'm waiting for the results now.
Just in case it doesn't work, may I have more details on how to find out the
intersection points by hand? In the output of the original band
Well, no, it's the same problem that was reported some time ago. Your
lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14):
ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556
corresponding to crystal axes (alat units)
a(1) = ( 0.50 -0.5
Hello Truman,
the bands code decides if bands cross or avoid using different criteria: per
default symmetry, otherwise overlap of wfcs. You may getting a better result by
changing criteria. Otherwise, you'll have to find the intersection point by
hand, but if it incommensurate with the grid, it
Hi QE users,
I'm using QE 6.7MaX. I plotted a band structure with the following k point
coordinates.
K_POINTS {crystal_b}
2
0.375 0.375 0.750 2000 !K
0.000 0.000 0.000 2000 !G
I'd like to include specific k points in between K and G such that the expected
band crossing at the red dot in
Yes, a fast file system. NFS via Ethernet may still be usable as long as
you do not have heavy or frequent I/O. Writing via NFS is especially slow.
For your information: https://gitlab.com/QEF/q-e/-/issues/299
Paolo
On Mon, Mar 22, 2021 at 10:15 AM Takahiro Chiba <
takahiro_ch...@eis.hokudai.ac.
Dear Jatin,
it's very hard to tell what the problem is without additional details.
Can you share your input?
Can you try running without pool parallelism (to reduce the memory
footprint)?
Since you _may_ be hitting a code-related problem, you can also consider
opening a confidential issue on
Dear Dr. Giannozzi,
By the expression "parallel file system", you meant fast file systems
such as LUSTRE, not NFS via ethernet, right?
---Sender---
Takahiro Chiba
Undergraduate at Hokkaido University
Expected graduation date: Mar. 2021
Expected to be a graduate student at HU from Apr. 2021
takahi
Very strange. I have opened an item in the "Issues" section:
https://gitlab.com/QEF/q-e/-/issues/301
Paolo
On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis
wrote:
> Hello
>
> I use this file to perform a scf calculation
>
> &CONTROL
> calculation = 'scf',
>pseudo_dir = '.',
>wf_collect =
