Smth is going wrong

[danielpodgornii]

Hello! I want to run tb2j siesta module from the exemplex, and something went wrong. Please i need your help!

danpdg95@N5:/media/danpdg95/Disk D/TB2J-master/examples/Siesta/BccFe$ python3 siesta2J.py --fdf_fname siesta.fdf --elements Fe --kmesh 7 7 7

TB2J version 0.7.4.3
Copyright (C) 2018-2020 TB2J group.
This software is distributed with the 2-Clause BSD License, without any warranty. For more details, see the LICENSE file delivered with this software.

Traceback (most recent call last):
File "/media/danpdg95/Disk D/TB2J-master/examples/Siesta/BccFe/siesta2J.py", line 139, in
run_siesta2J()
File "/media/danpdg95/Disk D/TB2J-master/examples/Siesta/BccFe/siesta2J.py", line 120, in run_siesta2J
gen_exchange_siesta(
File "/home/danpdg95/.local/lib/python3.10/site-packages/TB2J/manager.py", line 269, in gen_exchange_siesta
if H.spin.is_colinear:
AttributeError: 'NoneType' object has no attribute 'spin'
danpdg95@N5:/media/danpdg95/Disk D/TB2J-master/examples/Siesta/BccFe$

[mailhexu]

Hi,
Thanks for reporting.
I guess you are using the most recent version of SIESTA? I meet this problem too. It is because sometimes the Hamitonian file is broken randomly in this version. I am tring to fix it.
I suggest that you install an older version of SIESTA and use that for the moment, e.g. Max-1 version.
https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions
Best wishes,
HeXu

[danielpodgornii]

Hi! Thanks for responding. This mistake came from the exemple from TB2J-master folder. Does older versions of SIESTA compute SOC calculation? *Daniel Podgornii* Laboratorul Metode Fizice de Studiere a Solidului "T.I. Malinowski" Institutul de Fizica Aplicata al ASM În mie., 11 ian. 2023 la 11:57, Xu He ***@***.***> a scris:

…

Hi, Thanks for reporting. I guess you are using the most recent version of SIESTA? I meet this problem too. It is because sometimes the Hamitonian file is broken randomly in this version. I am tring to fix it. I suggest that you install an older version of SIESTA and use that for the moment, e.g. Max-1 version. https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions Best wishes, HeXu — Reply to this email directly, view it on GitHub <#25 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A5GFGUQHSXRQKTPDOLVVVR3WRZ72HANCNFSM6AAAAAATX2MYZI> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[mailhexu]

Hi,
Yes SOC is possible in the older version if DFT+U is not used.
I will send you a alert if the problem is fixed in the new version of SIESTA.
HeXu

[danielpodgornii]

Thanks you a lot! чт, 12 янв. 2023 г., 11:57 Xu He ***@***.***>:

…

Hi, Yes SOC is possible in the older version if DFT+U is not used. I will send you a alert if the problem is fixed in the new version of SIESTA. HeXu — Reply to this email directly, view it on GitHub <#25 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A5GFGUSVRT2EJFEGAFEFUFDWR7IQTANCNFSM6AAAAAATX2MYZI> . You are receiving this because you authored the thread.Message ID: ***@***.***>