ERROR: one or more k-point meshes do not cover the full BZ

AMSET
1

I use the “amset deform create” to produce the deformed structures

(base) [guodonglin@localhost Deformation]$ amset deform create
Generating deformations:

  • Strain distance: 0.005

  • Total deformations: 12

unicodeify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.

  • Spacegroup: Fm3?m (225)

  • Inequivalent deformations: 3

Deformations:

  • [ 1.00499 1.00000 1.00000 0.00000 0.00000 0.00000]
  • [ 0.99499 1.00000 1.00000 0.00000 0.00000 0.00000]
  • [ 1.00000 1.00000 0.99995 0.01000 0.00000 0.00000]

Deformed structures have been created
(base) [guodonglin@localhost Deformation]$

when the calculations are done, the commad “amset deform read undeformed def-1 def-2 def-3” is used to produce the deformations potentials, but the error is generated.

(base) [guodonglin@localhost Deformation]$ amset deform read undeformed def-1 def-2 def-3
Reading bulk (undeformed) calculation
Reading deformation calculation in def-1
Reading deformation calculation in def-2
Reading deformation calculation in def-3
unicodeify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.

Spacegroup: Fm3?m (225)

WARNING: Reciprocal lattice and k-lattice belong to different
class of lattices. Often results are still useful but
it is recommended to regenerate deformations without
symmetry using: amset deform create --symprec N

Found 3 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]

After symmetrization found 12 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]
  • [ 0.000 0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.005 0.000 0.000 0.000]
  • [ 0.000 -0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 -0.005 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 -0.005 0.000]
  • [ 0.000 0.000 0.000 -0.005 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 0.005 0.000]
  • [ 0.000 0.000 0.000 0.000 0.000 -0.005]
  • [ 0.000 0.000 0.000 0.000 0.000 0.005]

ERROR: one or more k-point meshes do not cover the full BZ. If using
–symprec N please ensure that the VASP calculations were
performed using ISYM = -1. Alternatively, set --symprec to a
number, e.g. 0.1.
(base) [guodonglin@localhost Deformation]$

The INCAR is like this:
SYSTEM = GeTe
ENCUT=600
ISTART = 0
ICHARG = 2
NPAR = 1
PREC = Accurate
ISMEAR = -5
IBRION=-1
ADDGRID = True
EDIFF = 1E-8
PREC = Accurate
NSW = 1
ICORELEVEL = 1

the KPOINTS is like this:
A
0
G
23 23 23
0.0 0.0 0.0

How to solve this problem, “ERROR: one or more k-point meshes do not cover the full BZ.”
Thanks.

2

Hi,

Sorry you’re receiving this error. I only added this check this week, so I may have introduced a bug. Would you be willing to send me the vasprun.xml and OUTCAR files for the bulk and deformed structure calculations?

Best,
Alex

3

Hi, Alex
I want to send the files to you ,but the Web shows " Sorry, new users can not upload attachments.",
so i donot know how to send to you. could you gine me a email or other ways, i can send it to you ,thank you very much.

if the deformation.h5 is generated, in order to use this file, i use this command ,
" amset run --deformation-potential /Path/deformation.h5" , is it right?

Alternatively, Can be given as a comma separated list of two deformation potentials for the VBM and CBM, respectively in eV, e.g.:

8.6, 7.4

for deformation potentials, when do we use two valus for VBM and CBM like above?

Thanks.

4

Hi, Alex,

I see a email from you ([email protected]).

I want to send the files to you,but the Mail returned, so i can not send the files to you.

Thanks.

5

Hi,

Thank you very much for sending me the files. This was an issue of numerical noise. I’ve pushed a new version of amset with a fix (v0.4.11). Please can you upgrade AMSET and try running it again.

Best,
Alex