baijianlu / aicon2 Goto Github PK

Hi!
I really appreciate the idea of AICON2 code but I have 2 questions regarding its use:

1. I see that bandplot.py scripts are used to identify reciprocal coordinates of CBM/VBM, but how these coordinates are found in the case of VSB?
2. How the k-point grid for the bandstructure (KPOINTS) at equilibrium and 0.5per/1.0per is generated?

Best regards,
Anton.

0.1% larger structure means volume or other?

Dear developers,
Installation AICON2 is well done, however as the first command, AICON -h, I encounter the following error:
_/usr/bin/env: ‘python\r’: No such file or directory

Installation Method: pip3 install AICON
Linux distribution: Ubuntu 20.01

What do you suggest to fix this error? thank you

Shahram

Dear Tao，
Is the script (createelecworkflow.py) suitable for hse06 band calculation？ When setting HSFScreen=0.2 for band calculation ,there is a error.

LDA part: xc-table for Pade appr. of Perdew
error in IBZKPT_HF: two k-points are equivalent 1 58
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 58
this will cause problems in the HF routine
If use vaspkit to generate k points, can the the AiCON2 program run?
Thank you very much!

I got error when trying to install wtih python install setup.py.
I have old gcc ver 4.7, with newer gcc install seems ok.
I guess error comes from empty source list in extension_aicon. There is no source c files in module and line "ext_modules=ext_modules_aicon" not needed in setup call in setup.py

Hello, I'm getting follwing error after running AICON - could you please suggest how to resolve this?

(base) [prs221@sol electron]$ AICON --elec -m standard --tmin 300 --tmax 1000 --tstep 50 --noSB

Traceback (most recent call last):
File "/home/prs221/anaconda3/bin/AICON", line 4, in
import('pkg_resources').run_script('AICON==2.1.0', 'AICON')
File "/share/Apps/lusoft/opt/spack/linux-centos8-haswell/gcc-8.3.1/py-setuptools/50.3.2-riojqp7/lib/python3.8/site-packages/pkg_resources/init.py", line 650, in run_script
self.require(requires)[0].run_script(script_name, ns)
File "/share/Apps/lusoft/opt/spack/linux-centos8-haswell/gcc-8.3.1/py-setuptools/50.3.2-riojqp7/lib/python3.8/site-packages/pkg_resources/init.py", line 1453, in run_script
exec(script_code, namespace, namespace)
File "/home/prs221/anaconda3/lib/python3.7/site-packages/AICON-2.1.0-py3.7.egg/EGG-INFO/scripts/AICON", line 83, in
File "/home/prs221/anaconda3/lib/python3.7/site-packages/AICON-2.1.0-py3.7.egg/EGG-INFO/scripts/AICON", line 44, in Get_Electron
File "/home/prs221/anaconda3/lib/python3.7/site-packages/AICON-2.1.0-py3.7.egg/aicon/electron.py", line 216, in Get_values
File "/home/prs221/anaconda3/lib/python3.7/site-packages/AICON-2.1.0-py3.7.egg/aicon/electron.py", line 123, in Get_CBM
AttributeError: 'list' object has no attribute 'frac_coords'

Dear Developer(s),

I would like to ask if this package can also do electron and phonon transport calculations for 2D materials.

Thank you.

Dear AICON2 developer(s),
When we learned to use AICON2 to calculate the lattice thermal conductivity of Si, the gruneisen.yaml file we got was quite different from the one in the Si example. I wonder if you could send me the file (orig, plus, minus folders) you got gruneisen.yaml in the Si example, so that we can check our calculation mistakes.
e-mail: [email protected]
Thanks,
Rad

Dear all,
when type python createelecworkflow.py,
there are some errors.

Traceback (most recent call last):
File "/home/hyj/soft/AICON2-master/examples/Electron/createelecworkflow.py", line 10, in
from aicon.myworkflow import wf_electron_conductivity
File "/home/hyj/soft/AICON2-master/examples/Electron/aicon/myworkflow.py", line 27, in
from aicon.myfireworks import MyOptimizeFW, MyStaticFW, MyNonSCFFW, MyDFPTFW,
File "/home/hyj/soft/AICON2-master/examples/Electron/aicon/myfireworks.py", line 23, in
from atomate.vasp.config import HALF_KPOINTS_FIRST_RELAX, RELAX_MAX_FORCE,
ImportError: cannot import name 'RELAX_MAX_FORCE' from 'atomate.vasp.config' (/home/hyj/soft/atomate/atomate_env/lib/python3.11/site-packages/atomate-1.1.0-py3.11.egg/atomate/vasp/config.py)

how to solve?Thank you very much!

Dear Tao,
When type python createelecworkflow.py, there is a error as follows
File "/home/hyj/soft/AICON2-master/examples/Electron/Bi2Te3/createelecworkflow.py", line 112
launchpad = LaunchPad(host="mongodb+srv://usrname:[email protected]/", name="vasp")
^
IndentationError: unindent does not match any outer indentation level

I do not what happened. Thank you very much!

Dear developers,
question1: For hse06 calculation, I test the example Bi2Te3,and the error persists (LDA part: xc-table for Pade appr. of Perdew error in IBZKPT_HF: two k-points are equivalent 1 58). For automated calculations, how to modify the script or the program. (cp IBZKPT(precalculation) to KPOINTS and add desired K points from seekpath(https://www.materialscloud.org/work/tools/seekpath)).
question 2: question 2: For DFT calculation, when I change kappa(0.03) to 0.01(KPOINT = Generate_kpoints(struct, 0.03)) in createelecworkflow.py file, the KPOINTS is still generated by 0.03 for the optimize calculation of 1.0% and 0.5% volume. how to modify. Thank you very much!!
Best wishes
YjHao

Dear Developers,

While trying to get Kappa with the command "AICON --phon --tmin 300 --tmax 1000 --tstep 50", I encountered this error messages:

/home/max/anaconda3/lib/python3.10/site-packages/pymatgen/symmetry/kpath.py:180: UserWarning: The input structure does not match the expected standard primitive! The path may be incorrect. Use at your own risk.
warn(
/home/max/anaconda3/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/tools.py:404: RuntimeWarning: invalid value encountered in double_scalars
/home/max/anaconda3/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/tools.py:405: RuntimeWarning: invalid value encountered in double_scalars
/home/max/anaconda3/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/tools.py:406: RuntimeWarning: invalid value encountered in double_scalars
[1.65399808 1.24805473 1.53492759 nan]
[ 0. 0. 0. nan]
[582.60070698 0. 0. nan]
[11.37876484 0. 0. nan]
/home/max/anaconda3/lib/python3.10/site-packages/AICON-2.1.0-py3.10.egg/aicon/phonon.py:42: RuntimeWarning: divide by zero encountered in double_scalars
.
.
.

I use quantum ESPRESSO with phonopy to generate the grueinsen.yaml file. It works perfect with the suggested band path from AICON since my system is a FCC crystal. The POSCAR was generated by saving the input file as xsf file and then exporting the xsf file to a vasp file with vesta.

Any suggestion to help me get kappa will be sincerely appreciated.

Thank you.

Omamuyovwi Rita JOLAYEMI
Covenant University
Nigeria

Dear AICON2 developer(s),
While using this script, I came across the following commands:
launchpad = LaunchPad(host=' ', name="test")
launchpad.reset(' ', require_password=False)
I want to do the calculations on my personal system. How can they be personalized? Could you give me an example of these commands?

Thanks,
Shahram

Dear devlopers,
I want to calculate the phonon properties of a model, but the following error occurs after running the program according to the user manual. Can you help me with this? Thanks!

[inf inf inf inf]
[1246.57232686 2887.67975262 3685.46878087 263.47054931]
[114.16307004 114.16307004 129.94178566 150.79789137]
[0.82376162 1.20729785 1.83222916 3.14211823]
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:57: RuntimeWarning: invalid value encountered in double_scalars
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:157: IntegrationWarning: The occurrence of roundoff error is detected, which prevents the requested tolerance from being achieved. The error may be underestimated.
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:60: RuntimeWarning: invalid value encountered in double_scalars
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:158: IntegrationWarning: The occurrence of roundoff error is detected, which prevents the requested tolerance from being achieved. The error may be underestimated.
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:66: RuntimeWarning: invalid value encountered in double_scalars
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:170: IntegrationWarning: The occurrence of roundoff error is detected, which prevents the requested tolerance from being achieved. The error may be underestimated.
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:69: RuntimeWarning: invalid value encountered in double_scalars
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:171: IntegrationWarning: The occurrence of roundoff error is detected, which prevents the requested tolerance from being achieved. The error may be underestimated.
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:183: RuntimeWarning: divide by zero encountered in double_scalars
/usr/local/lib/python3.7/dist-packages/AICON-2.1.0-py3.7.egg/aicon/phonon.py:185: RuntimeWarning: invalid value encountered in double_scalars