Messages

1

General Questions and Answers / ATK installation

« on: September 29, 2022, 18:46 »

Dear ATK users

I tried to install QuantumATK on our server.  The installation was successful.

However when I run atkpython, I get following errors

Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "zipdir/NL/__init__.py", line 1208, in startupInteractive
  File "<string>", line 1, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/QuantumATK.py", line 44, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/CommonConcepts/Configurations/SQSTools.py", line 14, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/Dynamics/CrystalStructurePrediction/CrystalStructurePrediction.py", line 8, in <module>
  File "build/lib/python3.8/site-packages/pymatgen-2019.4.11-py3.8-linux-x86_64.egg/pymatgen/__init__.py", line 34, in <module>
  File "build/lib/python3.8/site-packages/pymatgen-2019.4.11-py3.8-linux-x86_64.egg/pymatgen/__init__.py", line 31, in _load_pmg_settings
TypeError: 'NoneType' object is not iterable


The system of our server is CentOS Linux.

Any comments are welcome.

Best,
Simin

2

General Questions and Answers / The overlap matrix of periodic functions

« on: April 4, 2022, 23:53 »

Hi all,

I would like to calculate <u_{n1,k1}|u_{n2,k2}>, where |u_{n1,k1}> is the periodic

function of Bloch wave function. How can I do it based on the output files of QuantumATK?

Thanks!